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 3dwk_1_C DATA FIRST_RESID 70 DATA SEQUENCE QDPIPAKIYD KNGELVKTLD NGQRHEHVNL KDVPKSMKDA VLATEDNRFY DATA SEQUENCE EHGALDYKRL FGAIGKNLTG GFGSEGASTL TQQVVKDAFL SQHKSIGRKA DATA SEQUENCE QEAYLSYRLE QEYSKDDIFQ VYLNKIYYSD GVTGIKAAAK YYFNKDLKDL DATA SEQUENCE NLAEEAYLAG LPQVPNNYNI YDHPKAAEDR KNTVLYLMHY HKRITDKQWE DATA SEQUENCE DAKKIDLKAN LVNRTPEERQ NIDTNQDSEY NSYVNFVKSE LMNNKAFKDE DATA SEQUENCE NLGNVLQSGI KIYTNMDKDV QKTLQNDVDN GSFYKNKDQQ VGATILDSKT DATA SEQUENCE GGLVAISGGR DFKDVVNRNQ ATDPHPTGSS LKPFLAYGPA IENMKWATNH DATA SEQUENCE AIQDESSYQV DGSTFRNYDT KSHGTVSIYD ALRQSFNIPA LKAWQSVKQN DATA SEQUENCE AGNDAPKKFA AKLGLNYEGD IGPSEVLGGS ASEFSPTQLA SAFAAIANGG DATA SEQUENCE TYNNAHSIQK VVTRDGETIE YDHTSHKAMS DYTAYMLAEM LKGTFKPYGS DATA SEQUENCE AYGHGVSGVN MGAKTGTGTY GAETYSQYNL PDNAAKDVWI NGFTPQYTMS DATA SEQUENCE VWMGFSKVKQ YGENSFVGHS QQEYPQFLYE NVMSKISSRD GEDFKRPSSV DATA SEQUENCE SGSIPSINVS GSQDNNTTNR STH 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 70 Q HA 0.000 nan 4.340 nan 0.000 0.214 70 Q C 0.000 176.073 176.000 0.122 0.000 1.003 70 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 70 Q CB 0.000 28.789 28.738 0.085 0.000 1.108 71 D N 1.113 121.565 120.400 0.086 0.000 2.525 71 D HA 0.479 5.118 4.640 -0.002 0.000 0.249 71 D C -2.497 173.738 176.300 -0.108 0.000 1.072 71 D CA -1.773 52.250 54.000 0.037 0.000 1.067 71 D CB 1.309 42.130 40.800 0.035 0.000 1.282 71 D HN -0.126 nan 8.370 nan 0.000 0.587 72 P HA 0.262 nan 4.420 nan 0.000 0.274 72 P C -0.815 176.409 177.300 -0.127 0.000 1.231 72 P CA -0.371 62.595 63.100 -0.224 0.000 0.790 72 P CB 0.995 32.485 31.700 -0.350 0.000 0.951 73 I N 4.152 124.689 120.570 -0.055 0.000 2.420 73 I HA 0.353 4.521 4.170 -0.002 0.000 0.282 73 I C -2.410 173.699 176.117 -0.014 0.000 1.019 73 I CA -3.534 57.751 61.300 -0.025 0.000 1.130 73 I CB 1.558 39.560 38.000 0.004 0.000 1.262 73 I HN 0.180 nan 8.210 nan 0.000 0.454 74 P HA 0.111 nan 4.420 nan 0.000 0.269 74 P C -0.746 176.550 177.300 -0.007 0.000 1.217 74 P CA -0.263 62.828 63.100 -0.016 0.000 0.783 74 P CB 0.558 32.246 31.700 -0.019 0.000 0.898 75 A N 2.954 125.766 122.820 -0.013 0.000 2.340 75 A HA 0.359 4.678 4.320 -0.002 0.000 0.268 75 A C 0.148 177.718 177.584 -0.023 0.000 1.100 75 A CA -0.290 51.742 52.037 -0.009 0.000 0.803 75 A CB 0.090 19.075 19.000 -0.024 0.000 1.043 75 A HN 0.464 nan 8.150 nan 0.000 0.488 76 K N 1.543 121.945 120.400 0.004 0.000 2.323 76 K HA 0.584 4.903 4.320 -0.002 0.000 0.259 76 K C -1.272 175.276 176.600 -0.087 0.000 0.947 76 K CA -0.071 56.176 56.287 -0.067 0.000 0.819 76 K CB 1.939 34.457 32.500 0.031 0.000 1.109 76 K HN 0.632 nan 8.250 nan 0.000 0.429 77 I N 3.096 123.495 120.570 -0.286 0.000 2.377 77 I HA 0.349 4.517 4.170 -0.002 0.000 0.293 77 I C -0.918 174.919 176.117 -0.465 0.000 0.987 77 I CA -1.003 60.160 61.300 -0.228 0.000 1.185 77 I CB 0.723 38.628 38.000 -0.158 0.000 1.341 77 I HN 0.437 nan 8.210 nan 0.000 0.455 78 Y N 3.274 123.386 120.300 -0.313 0.000 2.409 78 Y HA 0.281 4.829 4.550 -0.002 0.000 0.343 78 Y C 0.222 176.030 175.900 -0.153 0.000 0.973 78 Y CA -1.217 56.718 58.100 -0.275 0.000 1.064 78 Y CB 1.209 39.405 38.460 -0.441 0.000 1.207 78 Y HN 0.619 nan 8.280 nan 0.000 0.452 79 D N 0.957 121.349 120.400 -0.014 0.000 2.315 79 D HA 0.033 4.671 4.640 -0.002 0.000 0.275 79 D C 0.765 177.106 176.300 0.067 0.000 1.218 79 D CA -0.324 53.652 54.000 -0.041 0.000 1.040 79 D CB 0.380 41.120 40.800 -0.100 0.000 1.123 79 D HN 0.611 nan 8.370 nan 0.000 0.541 80 K N -1.541 118.884 120.400 0.042 0.000 2.486 80 K HA 0.077 4.396 4.320 -0.002 0.000 0.194 80 K C 0.409 177.059 176.600 0.084 0.000 1.033 80 K CA 0.472 56.803 56.287 0.075 0.000 1.004 80 K CB -0.148 32.385 32.500 0.055 0.000 0.798 80 K HN 0.076 nan 8.250 nan 0.000 0.495 81 N N 0.191 118.940 118.700 0.083 0.000 2.184 81 N HA 0.103 4.841 4.740 -0.002 0.000 0.206 81 N C 0.648 176.228 175.510 0.116 0.000 1.151 81 N CA 0.725 53.823 53.050 0.080 0.000 0.878 81 N CB 1.384 39.904 38.487 0.056 0.000 1.014 81 N HN 0.480 nan 8.380 nan 0.000 0.512 82 G N 1.176 110.086 108.800 0.183 0.000 2.199 82 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.254 82 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.254 82 G C 0.081 175.177 174.900 0.327 0.000 0.982 82 G CA 0.311 45.577 45.100 0.276 0.000 0.632 82 G HN 0.466 nan 8.290 nan 0.000 0.529 83 E N 0.208 120.522 120.200 0.190 0.000 2.392 83 E HA 0.426 4.774 4.350 -0.002 0.000 0.264 83 E C 0.438 177.047 176.600 0.014 0.000 1.024 83 E CA -0.814 55.656 56.400 0.115 0.000 0.903 83 E CB 0.404 30.125 29.700 0.034 0.000 0.963 83 E HN 0.337 nan 8.360 nan 0.000 0.432 84 L N 5.089 126.234 121.223 -0.129 0.000 2.410 84 L HA 0.017 4.355 4.340 -0.002 0.000 0.273 84 L C 0.194 176.832 176.870 -0.386 0.000 1.144 84 L CA 0.366 54.890 54.840 -0.528 0.000 0.863 84 L CB 1.210 42.999 42.059 -0.449 0.000 1.140 84 L HN 0.603 nan 8.230 nan 0.000 0.463 85 V N 3.156 122.769 119.914 -0.501 0.000 2.854 85 V HA 0.308 4.427 4.120 -0.002 0.000 0.236 85 V C 0.235 176.010 176.094 -0.531 0.000 1.157 85 V CA 0.358 62.344 62.300 -0.523 0.000 1.187 85 V CB 0.355 31.766 31.823 -0.688 0.000 0.949 85 V HN 0.783 nan 8.190 nan 0.000 0.488 86 K N 0.099 120.213 120.400 -0.478 0.000 2.477 86 K HA 0.582 4.901 4.320 -0.002 0.000 0.255 86 K C -0.871 175.586 176.600 -0.239 0.000 0.952 86 K CA -0.090 56.020 56.287 -0.295 0.000 0.826 86 K CB 2.195 34.552 32.500 -0.238 0.000 1.331 86 K HN 0.177 nan 8.250 nan 0.000 0.437 87 T N 3.125 117.595 114.554 -0.141 0.000 2.937 87 T HA 0.437 4.786 4.350 -0.002 0.000 0.297 87 T C -1.030 173.638 174.700 -0.054 0.000 0.991 87 T CA -0.795 61.240 62.100 -0.109 0.000 0.990 87 T CB 0.266 69.070 68.868 -0.107 0.000 0.991 87 T HN 0.425 nan 8.240 nan 0.000 0.440 88 L N 5.621 126.819 121.223 -0.041 0.000 2.319 88 L HA 0.519 4.857 4.340 -0.002 0.000 0.280 88 L C 0.192 177.055 176.870 -0.011 0.000 1.099 88 L CA 0.024 54.853 54.840 -0.018 0.000 0.828 88 L CB 0.444 42.494 42.059 -0.015 0.000 1.150 88 L HN 0.942 nan 8.230 nan 0.000 0.442 89 D N 0.659 121.058 120.400 -0.002 0.000 5.166 89 D HA 0.105 4.744 4.640 -0.002 0.000 0.345 89 D C 0.257 176.564 176.300 0.011 0.000 1.851 89 D CA -0.115 53.888 54.000 0.004 0.000 1.002 89 D CB 0.532 41.330 40.800 -0.002 0.000 1.584 89 D HN 0.410 nan 8.370 nan 0.000 0.703 90 N N -1.297 117.411 118.700 0.013 0.000 1.961 90 N HA -0.169 4.570 4.740 -0.002 0.000 0.215 90 N C 0.676 176.199 175.510 0.022 0.000 0.579 90 N CA 1.884 54.944 53.050 0.015 0.000 4.210 90 N CB -1.287 37.206 38.487 0.011 0.000 0.734 90 N HN 0.651 nan 8.380 nan 0.000 0.239 91 G N 1.004 109.818 108.800 0.023 0.000 4.486 91 G HA2 0.262 4.220 3.960 -0.002 0.000 0.306 91 G HA3 0.262 4.220 3.960 -0.002 0.000 0.306 91 G C -0.480 174.443 174.900 0.039 0.000 1.331 91 G CA -0.252 44.866 45.100 0.029 0.000 1.113 91 G HN 0.265 nan 8.290 nan 0.000 0.594 92 Q N 0.423 120.251 119.800 0.046 0.000 2.299 92 Q HA 0.275 4.614 4.340 -0.002 0.000 0.246 92 Q C -0.091 175.957 176.000 0.079 0.000 0.935 92 Q CA -0.360 55.478 55.803 0.059 0.000 0.887 92 Q CB 0.893 29.665 28.738 0.056 0.000 1.223 92 Q HN 0.261 nan 8.270 nan 0.000 0.439 93 R N 2.640 123.186 120.500 0.075 0.000 3.559 93 R HA 0.174 4.512 4.340 -0.002 0.000 0.273 93 R C -1.000 175.361 176.300 0.102 0.000 1.423 93 R CA -0.165 55.972 56.100 0.061 0.000 1.581 93 R CB 0.103 30.388 30.300 -0.025 0.000 1.338 93 R HN 0.456 nan 8.270 nan 0.000 0.667 94 H N -0.274 118.813 119.070 0.027 0.000 2.840 94 H HA 0.264 4.819 4.556 -0.002 0.000 0.340 94 H C -1.129 174.227 175.328 0.047 0.000 1.004 94 H CA -0.575 55.495 56.048 0.037 0.000 1.288 94 H CB 1.202 30.997 29.762 0.055 0.000 1.607 94 H HN 0.183 nan 8.280 nan 0.000 0.522 95 E N 3.835 123.861 120.200 -0.291 0.000 2.165 95 E HA 0.090 4.439 4.350 -0.002 0.000 0.266 95 E C -1.023 175.389 176.600 -0.314 0.000 0.889 95 E CA -0.938 55.365 56.400 -0.162 0.000 0.756 95 E CB 1.719 31.377 29.700 -0.070 0.000 1.131 95 E HN 0.618 nan 8.360 nan 0.000 0.411 96 H N 1.946 120.915 119.070 -0.167 0.000 2.764 96 H HA 0.308 4.862 4.556 -0.002 0.000 0.341 96 H C -1.019 174.274 175.328 -0.058 0.000 1.072 96 H CA -0.174 55.829 56.048 -0.076 0.000 1.444 96 H CB 0.869 30.692 29.762 0.103 0.000 1.458 96 H HN 0.208 nan 8.280 nan 0.000 0.572 97 V N 5.457 125.025 119.914 -0.578 0.000 2.789 97 V HA 0.304 4.423 4.120 -0.002 0.000 0.311 97 V C -0.936 174.927 176.094 -0.386 0.000 1.073 97 V CA -0.915 61.198 62.300 -0.311 0.000 0.921 97 V CB 2.007 33.703 31.823 -0.210 0.000 1.009 97 V HN 0.941 nan 8.190 nan 0.000 0.426 98 N N 3.272 121.919 118.700 -0.088 0.000 2.524 98 N HA 0.328 5.066 4.740 -0.002 0.000 0.283 98 N C 0.587 176.072 175.510 -0.041 0.000 1.142 98 N CA -0.434 52.611 53.050 -0.008 0.000 0.984 98 N CB 1.556 40.094 38.487 0.085 0.000 1.155 98 N HN 0.689 nan 8.380 nan 0.000 0.467 99 L N 2.681 123.891 121.223 -0.021 0.000 2.191 99 L HA -0.106 4.233 4.340 -0.002 0.000 0.212 99 L C 1.855 178.719 176.870 -0.010 0.000 1.103 99 L CA 1.688 56.505 54.840 -0.038 0.000 0.769 99 L CB -0.345 41.723 42.059 0.016 0.000 0.908 99 L HN 0.646 nan 8.230 nan 0.000 0.438 100 K N -2.118 118.291 120.400 0.015 0.000 2.217 100 K HA -0.062 4.256 4.320 -0.002 0.000 0.202 100 K C 0.748 177.353 176.600 0.008 0.000 1.051 100 K CA 1.269 57.568 56.287 0.020 0.000 0.952 100 K CB -0.310 32.207 32.500 0.027 0.000 0.736 100 K HN 0.241 nan 8.250 nan 0.000 0.453 101 D N 1.563 121.962 120.400 -0.002 0.000 2.328 101 D HA 0.042 4.681 4.640 -0.002 0.000 0.226 101 D C -0.290 175.997 176.300 -0.022 0.000 1.066 101 D CA 0.199 54.196 54.000 -0.006 0.000 0.861 101 D CB 0.512 41.311 40.800 -0.001 0.000 0.912 101 D HN -0.016 nan 8.370 nan 0.000 0.521 102 V N 2.636 122.530 119.914 -0.034 0.000 2.350 102 V HA 0.206 4.324 4.120 -0.002 0.000 0.276 102 V C -2.101 173.983 176.094 -0.016 0.000 1.028 102 V CA -1.883 60.389 62.300 -0.047 0.000 0.860 102 V CB 1.339 33.101 31.823 -0.103 0.000 0.990 102 V HN -0.154 nan 8.190 nan 0.000 0.453 103 P HA -0.059 nan 4.420 nan 0.000 0.261 103 P C 0.769 178.086 177.300 0.028 0.000 1.165 103 P CA 0.208 63.315 63.100 0.011 0.000 0.759 103 P CB 0.637 32.342 31.700 0.009 0.000 0.772 104 K N 3.500 123.925 120.400 0.041 0.000 2.044 104 K HA -0.215 4.104 4.320 -0.002 0.000 0.210 104 K C 1.802 178.443 176.600 0.069 0.000 1.049 104 K CA 2.476 58.801 56.287 0.064 0.000 0.927 104 K CB -0.780 31.753 32.500 0.055 0.000 0.713 104 K HN 0.476 nan 8.250 nan 0.000 0.443 105 S N -0.169 115.561 115.700 0.050 0.000 2.399 105 S HA -0.191 4.278 4.470 -0.002 0.000 0.231 105 S C 1.937 176.570 174.600 0.056 0.000 1.022 105 S CA 1.287 59.517 58.200 0.049 0.000 0.983 105 S CB -0.431 62.791 63.200 0.036 0.000 0.803 105 S HN 0.357 nan 8.310 nan 0.000 0.480 106 M N 2.399 122.029 119.600 0.049 0.000 2.099 106 M HA 0.062 4.541 4.480 -0.002 0.000 0.262 106 M C 1.847 178.198 176.300 0.086 0.000 1.067 106 M CA 1.572 56.903 55.300 0.051 0.000 1.124 106 M CB -0.673 31.941 32.600 0.023 0.000 1.353 106 M HN 0.183 nan 8.290 nan 0.000 0.410 107 K N -0.267 120.195 120.400 0.102 0.000 2.097 107 K HA -0.164 4.155 4.320 -0.002 0.000 0.206 107 K C 1.702 178.444 176.600 0.238 0.000 1.049 107 K CA 1.513 57.937 56.287 0.229 0.000 0.933 107 K CB -0.479 32.182 32.500 0.268 0.000 0.717 107 K HN 0.361 nan 8.250 nan 0.000 0.442 108 D N 0.878 121.364 120.400 0.143 0.000 2.117 108 D HA -0.128 4.511 4.640 -0.002 0.000 0.197 108 D C 1.888 178.224 176.300 0.060 0.000 0.987 108 D CA 1.370 55.422 54.000 0.086 0.000 0.829 108 D CB -0.220 40.618 40.800 0.064 0.000 0.961 108 D HN 0.196 nan 8.370 nan 0.000 0.460 109 A N 0.582 123.444 122.820 0.071 0.000 1.851 109 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 109 A C 2.554 180.173 177.584 0.058 0.000 1.195 109 A CA 1.915 53.988 52.037 0.060 0.000 0.622 109 A CB -1.029 18.010 19.000 0.065 0.000 0.831 109 A HN 0.125 nan 8.150 nan 0.000 0.444 110 V N 0.372 120.344 119.914 0.097 0.000 2.218 110 V HA -0.374 3.745 4.120 -0.002 0.000 0.251 110 V C 2.603 178.681 176.094 -0.027 0.000 1.057 110 V CA 2.403 64.760 62.300 0.095 0.000 1.022 110 V CB -1.156 30.810 31.823 0.238 0.000 0.645 110 V HN 0.598 nan 8.190 nan 0.000 0.451 111 L N 0.055 121.236 121.223 -0.069 0.000 1.978 111 L HA -0.269 4.069 4.340 -0.002 0.000 0.218 111 L C 2.778 179.549 176.870 -0.164 0.000 1.075 111 L CA 1.989 56.693 54.840 -0.227 0.000 0.767 111 L CB -1.041 40.862 42.059 -0.261 0.000 0.890 111 L HN 0.429 nan 8.230 nan 0.000 0.434 112 A N -0.801 121.970 122.820 -0.082 0.000 1.997 112 A HA -0.292 4.027 4.320 -0.002 0.000 0.221 112 A C 2.418 180.045 177.584 0.071 0.000 1.172 112 A CA 2.655 54.690 52.037 -0.004 0.000 0.645 112 A CB -0.847 18.186 19.000 0.054 0.000 0.813 112 A HN 0.546 nan 8.150 nan 0.000 0.454 113 T N -3.079 111.484 114.554 0.016 0.000 3.031 113 T HA 0.048 4.397 4.350 -0.002 0.000 0.254 113 T C 1.667 176.359 174.700 -0.014 0.000 1.060 113 T CA 1.246 63.362 62.100 0.026 0.000 1.135 113 T CB -0.062 68.816 68.868 0.017 0.000 0.896 113 T HN 0.365 nan 8.240 nan 0.000 0.472 114 E N 0.635 120.782 120.200 -0.089 0.000 2.206 114 E HA 0.171 4.519 4.350 -0.002 0.000 0.195 114 E C 0.011 176.506 176.600 -0.175 0.000 0.935 114 E CA 0.586 56.899 56.400 -0.145 0.000 0.875 114 E CB 0.401 29.947 29.700 -0.257 0.000 0.841 114 E HN 0.490 nan 8.360 nan 0.000 0.477 115 D N -0.168 120.095 120.400 -0.229 0.000 2.881 115 D HA 0.044 4.683 4.640 -0.002 0.000 0.238 115 D C 0.177 176.344 176.300 -0.222 0.000 1.368 115 D CA -0.079 53.803 54.000 -0.196 0.000 0.871 115 D CB -0.631 40.003 40.800 -0.277 0.000 1.516 115 D HN -0.038 nan 8.370 nan 0.000 0.544 116 N N 1.226 119.774 118.700 -0.252 0.000 2.025 116 N HA -0.135 4.604 4.740 -0.002 0.000 0.194 116 N C 0.934 176.250 175.510 -0.324 0.000 1.044 116 N CA 0.700 53.531 53.050 -0.365 0.000 0.851 116 N CB 0.202 38.260 38.487 -0.716 0.000 1.036 116 N HN 0.126 nan 8.380 nan 0.000 0.422 117 R N 0.298 120.591 120.500 -0.346 0.000 3.298 117 R HA 0.003 4.342 4.340 -0.002 0.000 0.249 117 R C 0.883 176.616 176.300 -0.944 0.000 1.563 117 R CA -0.216 55.545 56.100 -0.565 0.000 1.378 117 R CB -0.419 29.544 30.300 -0.561 0.000 1.250 117 R HN 0.429 nan 8.270 nan 0.000 0.580 118 F N -0.429 119.153 119.950 -0.615 0.000 2.102 118 F HA -0.282 4.244 4.527 -0.002 0.000 0.298 118 F C 1.209 176.812 175.800 -0.329 0.000 1.105 118 F CA 1.559 59.308 58.000 -0.417 0.000 1.239 118 F CB 0.015 38.651 39.000 -0.605 0.000 0.991 118 F HN 0.157 nan 8.300 nan 0.000 0.474 119 Y N 0.577 120.626 120.300 -0.419 0.000 2.220 119 Y HA -0.155 4.393 4.550 -0.002 0.000 0.291 119 Y C 2.375 178.085 175.900 -0.316 0.000 1.129 119 Y CA 1.048 58.899 58.100 -0.415 0.000 1.161 119 Y CB -0.325 37.998 38.460 -0.228 0.000 0.997 119 Y HN 0.100 nan 8.280 nan 0.000 0.522 120 E N -0.645 119.459 120.200 -0.161 0.000 2.265 120 E HA -0.149 4.199 4.350 -0.002 0.000 0.196 120 E C 0.157 176.677 176.600 -0.133 0.000 0.996 120 E CA 0.375 56.678 56.400 -0.163 0.000 0.832 120 E CB -0.173 29.405 29.700 -0.204 0.000 0.756 120 E HN 0.434 nan 8.360 nan 0.000 0.491 121 H N 0.001 119.015 119.070 -0.094 0.000 2.757 121 H HA 0.130 4.685 4.556 -0.002 0.000 0.370 121 H C 0.910 176.190 175.328 -0.080 0.000 1.172 121 H CA 0.553 56.553 56.048 -0.080 0.000 1.426 121 H CB 0.372 30.087 29.762 -0.080 0.000 1.438 121 H HN 0.086 nan 8.280 nan 0.000 0.612 122 G N -0.359 108.505 108.800 0.107 0.000 2.546 122 G HA2 0.448 4.406 3.960 -0.002 0.000 0.239 122 G HA3 0.448 4.406 3.960 -0.002 0.000 0.239 122 G C -0.543 174.371 174.900 0.023 0.000 1.476 122 G CA 0.128 45.252 45.100 0.040 0.000 1.064 122 G HN 0.734 nan 8.290 nan 0.000 0.561 123 A N -1.221 121.612 122.820 0.022 0.000 2.312 123 A HA 0.573 4.891 4.320 -0.002 0.000 0.328 123 A C -0.332 177.277 177.584 0.042 0.000 1.158 123 A CA -0.602 51.448 52.037 0.023 0.000 0.821 123 A CB 1.254 20.267 19.000 0.022 0.000 1.170 123 A HN 0.780 nan 8.150 nan 0.000 0.490 124 L N 2.234 123.486 121.223 0.048 0.000 2.678 124 L HA 0.130 4.468 4.340 -0.002 0.000 0.276 124 L C 0.079 177.065 176.870 0.193 0.000 1.142 124 L CA 0.447 55.339 54.840 0.085 0.000 0.961 124 L CB -1.216 40.893 42.059 0.083 0.000 1.291 124 L HN 0.790 nan 8.230 nan 0.000 0.476 125 D N 2.748 123.245 120.400 0.161 0.000 2.433 125 D HA 0.007 4.646 4.640 -0.002 0.000 0.255 125 D C 0.768 177.228 176.300 0.267 0.000 1.226 125 D CA -0.033 54.093 54.000 0.211 0.000 1.015 125 D CB 0.524 41.398 40.800 0.123 0.000 1.091 125 D HN 0.486 nan 8.370 nan 0.000 0.527 126 Y N 0.675 121.059 120.300 0.140 0.000 2.184 126 Y HA -0.016 4.533 4.550 -0.002 0.000 0.290 126 Y C 1.797 177.760 175.900 0.105 0.000 1.129 126 Y CA 1.650 59.793 58.100 0.071 0.000 1.144 126 Y CB 0.097 38.557 38.460 -0.001 0.000 0.995 126 Y HN 0.289 nan 8.280 nan 0.000 0.513 127 K N 0.034 120.430 120.400 -0.006 0.000 2.148 127 K HA -0.115 4.203 4.320 -0.002 0.000 0.204 127 K C 2.119 178.668 176.600 -0.086 0.000 1.050 127 K CA 1.372 57.598 56.287 -0.101 0.000 0.942 127 K CB -0.139 32.374 32.500 0.022 0.000 0.724 127 K HN 0.374 nan 8.250 nan 0.000 0.446 128 R N 0.507 120.984 120.500 -0.039 0.000 2.093 128 R HA -0.030 4.308 4.340 -0.002 0.000 0.224 128 R C 2.328 178.557 176.300 -0.118 0.000 1.101 128 R CA 0.539 56.605 56.100 -0.057 0.000 0.979 128 R CB -0.331 29.951 30.300 -0.030 0.000 0.877 128 R HN 0.086 nan 8.270 nan 0.000 0.441 129 L N 0.075 121.223 121.223 -0.125 0.000 2.056 129 L HA -0.064 4.275 4.340 -0.002 0.000 0.207 129 L C 1.575 178.234 176.870 -0.351 0.000 1.078 129 L CA 1.807 56.496 54.840 -0.252 0.000 0.749 129 L CB -0.276 41.631 42.059 -0.253 0.000 0.901 129 L HN -0.035 nan 8.230 nan 0.000 0.433 130 F N -1.069 118.653 119.950 -0.380 0.000 2.530 130 F HA 0.258 4.783 4.527 -0.002 0.000 0.292 130 F C 2.276 177.934 175.800 -0.236 0.000 1.109 130 F CA 0.757 58.554 58.000 -0.340 0.000 1.450 130 F CB -0.634 38.063 39.000 -0.505 0.000 1.114 130 F HN 0.128 nan 8.300 nan 0.000 0.560 131 G N -0.927 107.838 108.800 -0.058 0.000 2.608 131 G HA2 0.257 4.216 3.960 -0.002 0.000 0.210 131 G HA3 0.257 4.216 3.960 -0.002 0.000 0.210 131 G C 1.454 176.323 174.900 -0.051 0.000 1.139 131 G CA 0.780 45.850 45.100 -0.049 0.000 0.812 131 G HN 0.352 nan 8.290 nan 0.000 0.529 132 A N 0.879 123.658 122.820 -0.069 0.000 2.666 132 A HA 0.430 4.749 4.320 -0.002 0.000 0.221 132 A C 2.084 179.626 177.584 -0.069 0.000 2.097 132 A CA 0.398 52.402 52.037 -0.056 0.000 0.835 132 A CB -0.628 18.341 19.000 -0.052 0.000 1.409 132 A HN 0.116 nan 8.150 nan 0.000 0.531 133 I N 0.559 121.062 120.570 -0.111 0.000 2.161 133 I HA -0.401 3.768 4.170 -0.002 0.000 0.246 133 I C 2.556 178.583 176.117 -0.149 0.000 1.048 133 I CA 1.638 62.841 61.300 -0.162 0.000 1.314 133 I CB -0.767 36.963 38.000 -0.451 0.000 1.014 133 I HN 0.548 nan 8.210 nan 0.000 0.418 134 G N 0.596 109.282 108.800 -0.190 0.000 2.476 134 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.218 134 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.218 134 G C 1.704 176.549 174.900 -0.092 0.000 1.164 134 G CA 1.029 46.020 45.100 -0.182 0.000 0.768 134 G HN 0.387 nan 8.290 nan 0.000 0.560 135 K N -0.293 120.072 120.400 -0.058 0.000 2.057 135 K HA -0.055 4.263 4.320 -0.002 0.000 0.206 135 K C 0.783 177.376 176.600 -0.011 0.000 1.050 135 K CA 0.949 57.220 56.287 -0.027 0.000 0.935 135 K CB 0.033 32.522 32.500 -0.018 0.000 0.715 135 K HN 0.231 nan 8.250 nan 0.000 0.439 136 N N 0.825 119.525 118.700 0.001 0.000 2.918 136 N HA 0.142 4.881 4.740 -0.002 0.000 0.270 136 N C 0.295 175.846 175.510 0.069 0.000 1.536 136 N CA -0.069 52.998 53.050 0.028 0.000 0.877 136 N CB 0.271 38.777 38.487 0.032 0.000 1.190 136 N HN -0.012 nan 8.380 nan 0.000 0.492 137 L N -0.246 121.013 121.223 0.059 0.000 2.093 137 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 137 L C 2.218 179.164 176.870 0.127 0.000 1.085 137 L CA 1.337 56.246 54.840 0.115 0.000 0.755 137 L CB -0.315 41.778 42.059 0.057 0.000 0.904 137 L HN 0.467 nan 8.230 nan 0.000 0.435 138 T N -0.928 113.665 114.554 0.064 0.000 3.007 138 T HA -0.006 4.343 4.350 -0.002 0.000 0.270 138 T C 0.963 175.672 174.700 0.014 0.000 1.107 138 T CA 0.736 62.856 62.100 0.034 0.000 1.118 138 T CB -0.303 68.578 68.868 0.021 0.000 0.889 138 T HN 0.366 nan 8.240 nan 0.000 0.506 139 G N -0.502 108.320 108.800 0.036 0.000 2.568 139 G HA2 0.578 4.536 3.960 -0.002 0.000 0.293 139 G HA3 0.578 4.536 3.960 -0.002 0.000 0.293 139 G C 0.159 175.031 174.900 -0.047 0.000 1.347 139 G CA -0.423 44.682 45.100 0.008 0.000 1.039 139 G HN 0.443 nan 8.290 nan 0.000 0.523 140 G N -1.532 107.234 108.800 -0.057 0.000 2.415 140 G HA2 0.430 4.389 3.960 -0.002 0.000 0.269 140 G HA3 0.430 4.389 3.960 -0.002 0.000 0.269 140 G C 0.213 175.139 174.900 0.043 0.000 1.209 140 G CA -0.584 44.433 45.100 -0.138 0.000 0.835 140 G HN 0.468 nan 8.290 nan 0.000 0.534 141 F N 1.421 121.346 119.950 -0.042 0.000 2.811 141 F HA 0.152 4.677 4.527 -0.002 0.000 0.301 141 F C 2.054 177.807 175.800 -0.079 0.000 1.151 141 F CA -0.365 57.602 58.000 -0.055 0.000 1.412 141 F CB 0.270 39.241 39.000 -0.050 0.000 1.113 141 F HN 0.527 nan 8.300 nan 0.000 0.579 142 G N 0.565 109.402 108.800 0.061 0.000 2.553 142 G HA2 0.254 4.213 3.960 -0.002 0.000 0.278 142 G HA3 0.254 4.213 3.960 -0.002 0.000 0.278 142 G C 0.520 175.417 174.900 -0.004 0.000 1.349 142 G CA 0.022 45.118 45.100 -0.007 0.000 1.037 142 G HN 0.240 nan 8.290 nan 0.000 0.508 143 S N -0.575 115.125 115.700 -0.000 0.000 2.071 143 S HA 0.045 4.513 4.470 -0.002 0.000 0.187 143 S C 0.708 175.328 174.600 0.033 0.000 1.376 143 S CA 0.509 58.722 58.200 0.021 0.000 1.398 143 S CB -0.486 62.749 63.200 0.057 0.000 0.641 143 S HN 0.758 nan 8.310 nan 0.000 0.392 144 E N 1.105 121.333 120.200 0.047 0.000 1.944 144 E HA 0.456 4.804 4.350 -0.002 0.000 0.272 144 E C 0.891 177.519 176.600 0.046 0.000 1.195 144 E CA -0.148 56.279 56.400 0.045 0.000 0.926 144 E CB -0.330 29.401 29.700 0.051 0.000 1.051 144 E HN 1.006 nan 8.360 nan 0.000 0.404 145 G N 3.077 111.896 108.800 0.031 0.000 2.454 145 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.225 145 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.225 145 G C 0.542 175.451 174.900 0.016 0.000 1.138 145 G CA -0.208 44.906 45.100 0.024 0.000 0.667 145 G HN 1.002 nan 8.290 nan 0.000 0.512 146 A N 0.722 123.558 122.820 0.026 0.000 2.531 146 A HA 0.687 5.006 4.320 -0.002 0.000 0.236 146 A C 1.081 178.650 177.584 -0.025 0.000 1.062 146 A CA 1.572 53.615 52.037 0.010 0.000 0.760 146 A CB 0.502 19.519 19.000 0.029 0.000 0.995 146 A HN 1.490 nan 8.150 nan 0.000 0.501 147 S N -0.398 115.267 115.700 -0.059 0.000 2.401 147 S HA 0.611 5.080 4.470 -0.002 0.000 0.249 147 S C 0.514 175.060 174.600 -0.090 0.000 1.237 147 S CA 0.537 58.669 58.200 -0.114 0.000 1.000 147 S CB 0.414 63.527 63.200 -0.145 0.000 1.013 147 S HN 1.624 nan 8.310 nan 0.000 0.494 148 T N -0.114 114.369 114.554 -0.119 0.000 3.097 148 T HA 0.342 4.690 4.350 -0.002 0.000 0.332 148 T C 0.972 175.576 174.700 -0.159 0.000 1.269 148 T CA -0.684 61.364 62.100 -0.088 0.000 1.076 148 T CB 0.308 69.190 68.868 0.023 0.000 1.209 148 T HN 0.403 nan 8.240 nan 0.000 0.474 149 L N 2.442 123.469 121.223 -0.327 0.000 2.034 149 L HA -0.197 4.141 4.340 -0.002 0.000 0.217 149 L C 2.800 179.565 176.870 -0.174 0.000 1.077 149 L CA 2.481 57.027 54.840 -0.490 0.000 0.769 149 L CB -1.137 40.310 42.059 -1.021 0.000 0.890 149 L HN 0.804 nan 8.230 nan 0.000 0.435 150 T N -1.239 113.289 114.554 -0.043 0.000 2.635 150 T HA -0.340 4.008 4.350 -0.002 0.000 0.267 150 T C 1.794 176.526 174.700 0.054 0.000 1.040 150 T CA 1.886 64.024 62.100 0.063 0.000 1.156 150 T CB -0.293 68.659 68.868 0.139 0.000 0.863 150 T HN 0.366 nan 8.240 nan 0.000 0.430 151 Q N 0.293 120.118 119.800 0.041 0.000 2.077 151 Q HA -0.218 4.121 4.340 -0.002 0.000 0.206 151 Q C 2.524 178.484 176.000 -0.067 0.000 0.989 151 Q CA 1.463 57.233 55.803 -0.056 0.000 0.853 151 Q CB -0.068 28.469 28.738 -0.335 0.000 0.907 151 Q HN 0.478 nan 8.270 nan 0.000 0.418 152 Q N -0.328 119.448 119.800 -0.040 0.000 2.014 152 Q HA -0.173 4.165 4.340 -0.002 0.000 0.207 152 Q C 2.304 178.349 176.000 0.076 0.000 0.993 152 Q CA 1.659 57.484 55.803 0.037 0.000 0.850 152 Q CB -0.744 28.086 28.738 0.153 0.000 0.916 152 Q HN 0.328 nan 8.270 nan 0.000 0.417 153 V N 0.797 120.787 119.914 0.125 0.000 2.317 153 V HA -0.262 3.856 4.120 -0.002 0.000 0.251 153 V C 2.486 178.605 176.094 0.041 0.000 1.065 153 V CA 1.733 64.088 62.300 0.093 0.000 1.049 153 V CB -0.569 31.313 31.823 0.098 0.000 0.651 153 V HN 0.124 nan 8.190 nan 0.000 0.450 154 V N -0.548 119.377 119.914 0.019 0.000 2.302 154 V HA -0.217 3.902 4.120 -0.002 0.000 0.243 154 V C 2.367 178.466 176.094 0.009 0.000 1.036 154 V CA 2.122 64.413 62.300 -0.016 0.000 1.020 154 V CB -0.684 31.102 31.823 -0.061 0.000 0.657 154 V HN 0.541 nan 8.190 nan 0.000 0.453 155 K N 0.263 120.661 120.400 -0.005 0.000 2.144 155 K HA -0.345 3.973 4.320 -0.002 0.000 0.209 155 K C 1.845 178.482 176.600 0.062 0.000 1.047 155 K CA 2.569 58.868 56.287 0.019 0.000 0.927 155 K CB -0.333 32.147 32.500 -0.034 0.000 0.716 155 K HN 0.609 nan 8.250 nan 0.000 0.454 156 D N -0.468 119.958 120.400 0.044 0.000 2.077 156 D HA -0.102 4.537 4.640 -0.002 0.000 0.196 156 D C 1.700 178.042 176.300 0.070 0.000 0.986 156 D CA 1.770 55.791 54.000 0.036 0.000 0.829 156 D CB -0.126 40.678 40.800 0.007 0.000 0.983 156 D HN 0.294 nan 8.370 nan 0.000 0.453 157 A N -0.770 122.110 122.820 0.100 0.000 2.066 157 A HA 0.060 4.378 4.320 -0.002 0.000 0.218 157 A C 0.953 178.679 177.584 0.237 0.000 1.157 157 A CA 0.010 52.126 52.037 0.133 0.000 0.670 157 A CB -0.787 18.283 19.000 0.117 0.000 0.804 157 A HN 0.349 nan 8.150 nan 0.000 0.453 158 F N 0.233 120.193 119.950 0.018 0.000 2.484 158 F HA 0.257 4.783 4.527 -0.002 0.000 0.360 158 F C 1.185 176.990 175.800 0.007 0.000 1.101 158 F CA -0.781 57.231 58.000 0.021 0.000 1.251 158 F CB 0.874 39.888 39.000 0.023 0.000 1.132 158 F HN 0.169 nan 8.300 nan 0.000 0.570 159 L N 2.248 123.362 121.223 -0.182 0.000 2.255 159 L HA 0.396 4.735 4.340 -0.002 0.000 0.196 159 L C 0.346 177.102 176.870 -0.189 0.000 1.202 159 L CA 0.217 54.974 54.840 -0.139 0.000 0.819 159 L CB -1.084 40.876 42.059 -0.165 0.000 1.006 159 L HN 0.605 nan 8.230 nan 0.000 0.480 160 S N -1.009 114.538 115.700 -0.256 0.000 2.963 160 S HA 0.021 4.490 4.470 -0.002 0.000 0.249 160 S C -1.086 173.504 174.600 -0.016 0.000 0.669 160 S CA -0.627 57.510 58.200 -0.105 0.000 0.892 160 S CB -0.540 62.673 63.200 0.022 0.000 1.119 160 S HN 0.672 nan 8.310 nan 0.000 0.578 161 Q N 2.922 122.709 119.800 -0.022 0.000 2.644 161 Q HA 0.393 4.732 4.340 -0.002 0.000 0.245 161 Q C -0.182 175.778 176.000 -0.066 0.000 1.064 161 Q CA -0.543 55.203 55.803 -0.095 0.000 0.860 161 Q CB 0.035 28.707 28.738 -0.110 0.000 1.145 161 Q HN 0.926 nan 8.270 nan 0.000 0.515 162 H N 1.185 120.219 119.070 -0.060 0.000 2.584 162 H HA 0.455 5.010 4.556 -0.002 0.000 0.299 162 H C 0.369 175.687 175.328 -0.017 0.000 1.548 162 H CA -0.532 55.502 56.048 -0.024 0.000 1.544 162 H CB 0.516 30.260 29.762 -0.029 0.000 1.732 162 H HN 0.284 nan 8.280 nan 0.000 0.813 163 K N -2.110 118.378 120.400 0.148 0.000 3.564 163 K HA -0.233 4.086 4.320 -0.002 0.000 0.278 163 K C 0.447 177.067 176.600 0.033 0.000 1.048 163 K CA 1.180 57.507 56.287 0.066 0.000 1.109 163 K CB -2.115 30.400 32.500 0.025 0.000 1.405 163 K HN 0.566 nan 8.250 nan 0.000 0.452 164 S N 0.856 116.571 115.700 0.024 0.000 2.558 164 S HA 0.114 4.583 4.470 -0.002 0.000 0.293 164 S C 1.444 176.063 174.600 0.032 0.000 1.292 164 S CA 0.322 58.533 58.200 0.017 0.000 1.063 164 S CB 0.301 63.512 63.200 0.018 0.000 0.831 164 S HN 0.369 nan 8.310 nan 0.000 0.499 165 I N 2.193 122.774 120.570 0.019 0.000 3.855 165 I HA 0.397 4.566 4.170 -0.002 0.000 0.327 165 I C 1.150 177.274 176.117 0.012 0.000 1.359 165 I CA 0.025 61.337 61.300 0.019 0.000 1.142 165 I CB -0.402 37.605 38.000 0.010 0.000 1.041 165 I HN 0.645 nan 8.210 nan 0.000 0.403 166 G N 2.230 111.040 108.800 0.017 0.000 2.608 166 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.210 166 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.210 166 G C 1.645 176.571 174.900 0.044 0.000 1.139 166 G CA 0.282 45.391 45.100 0.015 0.000 0.812 166 G HN 0.522 nan 8.290 nan 0.000 0.529 167 R N 0.243 120.784 120.500 0.069 0.000 2.275 167 R HA 0.312 4.651 4.340 -0.002 0.000 0.199 167 R C 1.782 178.157 176.300 0.125 0.000 0.989 167 R CA 0.666 56.843 56.100 0.128 0.000 1.016 167 R CB -0.073 30.320 30.300 0.156 0.000 0.918 167 R HN -0.002 nan 8.270 nan 0.000 0.473 168 K N 0.675 121.128 120.400 0.088 0.000 2.211 168 K HA 0.253 4.572 4.320 -0.002 0.000 0.201 168 K C 1.896 178.543 176.600 0.079 0.000 1.052 168 K CA 1.098 57.442 56.287 0.095 0.000 0.973 168 K CB -0.052 32.500 32.500 0.086 0.000 0.766 168 K HN 0.273 nan 8.250 nan 0.000 0.466 169 A N 1.113 123.951 122.820 0.030 0.000 1.933 169 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 169 A C 2.221 179.812 177.584 0.011 0.000 1.175 169 A CA 1.664 53.687 52.037 -0.024 0.000 0.628 169 A CB -0.357 18.609 19.000 -0.057 0.000 0.814 169 A HN 0.252 nan 8.150 nan 0.000 0.444 170 Q N 0.154 119.984 119.800 0.050 0.000 2.050 170 Q HA -0.191 4.148 4.340 -0.002 0.000 0.202 170 Q C 1.882 177.891 176.000 0.015 0.000 0.980 170 Q CA 2.330 58.181 55.803 0.080 0.000 0.840 170 Q CB -0.302 28.524 28.738 0.145 0.000 0.898 170 Q HN 0.767 nan 8.270 nan 0.000 0.424 171 E N -0.483 119.694 120.200 -0.039 0.000 2.072 171 E HA -0.167 4.181 4.350 -0.002 0.000 0.191 171 E C 1.928 178.564 176.600 0.059 0.000 0.985 171 E CA 0.766 57.104 56.400 -0.104 0.000 0.801 171 E CB -0.254 29.428 29.700 -0.030 0.000 0.750 171 E HN 0.469 nan 8.360 nan 0.000 0.452 172 A N 1.311 124.195 122.820 0.107 0.000 1.859 172 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 172 A C 2.069 179.621 177.584 -0.053 0.000 1.198 172 A CA 1.761 53.737 52.037 -0.101 0.000 0.629 172 A CB -1.158 17.674 19.000 -0.280 0.000 0.830 172 A HN 0.458 nan 8.150 nan 0.000 0.446 173 Y N -0.038 120.197 120.300 -0.109 0.000 2.102 173 Y HA -0.275 4.273 4.550 -0.002 0.000 0.280 173 Y C 2.011 177.952 175.900 0.067 0.000 1.178 173 Y CA 1.891 59.975 58.100 -0.027 0.000 1.146 173 Y CB -0.234 38.208 38.460 -0.030 0.000 0.968 173 Y HN 0.228 nan 8.280 nan 0.000 0.504 174 L N -0.104 121.059 121.223 -0.099 0.000 2.042 174 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 174 L C 2.588 179.383 176.870 -0.126 0.000 1.076 174 L CA 1.985 56.717 54.840 -0.181 0.000 0.749 174 L CB -1.370 40.573 42.059 -0.193 0.000 0.893 174 L HN 0.193 nan 8.230 nan 0.000 0.432 175 S N -1.863 113.816 115.700 -0.035 0.000 2.382 175 S HA -0.223 4.245 4.470 -0.002 0.000 0.228 175 S C 1.890 176.492 174.600 0.004 0.000 1.027 175 S CA 1.143 59.363 58.200 0.032 0.000 0.991 175 S CB -0.472 62.827 63.200 0.165 0.000 0.823 175 S HN 0.514 nan 8.310 nan 0.000 0.469 176 Y N 2.732 122.944 120.300 -0.147 0.000 2.089 176 Y HA -0.098 4.451 4.550 -0.002 0.000 0.282 176 Y C 2.373 178.191 175.900 -0.138 0.000 1.139 176 Y CA 1.471 59.495 58.100 -0.126 0.000 1.123 176 Y CB -0.346 38.046 38.460 -0.113 0.000 0.980 176 Y HN -0.015 nan 8.280 nan 0.000 0.493 177 R N 0.294 120.611 120.500 -0.305 0.000 2.154 177 R HA -0.227 4.112 4.340 -0.002 0.000 0.248 177 R C 2.300 178.489 176.300 -0.185 0.000 1.155 177 R CA 1.734 57.629 56.100 -0.343 0.000 0.979 177 R CB -0.809 29.257 30.300 -0.389 0.000 0.869 177 R HN 0.477 nan 8.270 nan 0.000 0.452 178 L N 0.651 121.809 121.223 -0.108 0.000 2.071 178 L HA -0.077 4.261 4.340 -0.002 0.000 0.201 178 L C 1.956 178.863 176.870 0.063 0.000 1.076 178 L CA 1.239 56.095 54.840 0.026 0.000 0.755 178 L CB -0.344 41.711 42.059 -0.006 0.000 0.915 178 L HN 0.185 nan 8.230 nan 0.000 0.445 179 E N -0.391 119.803 120.200 -0.010 0.000 2.396 179 E HA -0.236 4.113 4.350 -0.002 0.000 0.200 179 E C 1.951 178.518 176.600 -0.056 0.000 1.023 179 E CA 0.689 57.093 56.400 0.008 0.000 0.857 179 E CB 0.191 29.895 29.700 0.008 0.000 0.775 179 E HN 0.562 nan 8.360 nan 0.000 0.525 180 Q N 0.280 119.978 119.800 -0.170 0.000 2.036 180 Q HA -0.045 4.294 4.340 -0.002 0.000 0.195 180 Q C 1.859 177.795 176.000 -0.106 0.000 0.971 180 Q CA 0.763 56.442 55.803 -0.207 0.000 0.826 180 Q CB -0.062 28.434 28.738 -0.402 0.000 0.896 180 Q HN 0.336 nan 8.270 nan 0.000 0.449 181 E N -0.629 119.532 120.200 -0.064 0.000 2.347 181 E HA -0.069 4.279 4.350 -0.002 0.000 0.196 181 E C -0.321 176.050 176.600 -0.383 0.000 1.008 181 E CA 0.508 56.800 56.400 -0.179 0.000 0.852 181 E CB 0.357 29.980 29.700 -0.129 0.000 0.783 181 E HN 0.158 nan 8.360 nan 0.000 0.505 182 Y N -0.784 119.510 120.300 -0.009 0.000 2.576 182 Y HA 0.193 4.742 4.550 -0.002 0.000 0.346 182 Y C 0.238 176.164 175.900 0.042 0.000 1.018 182 Y CA -1.207 56.912 58.100 0.031 0.000 1.050 182 Y CB 1.666 40.160 38.460 0.058 0.000 1.280 182 Y HN -0.221 nan 8.280 nan 0.000 0.474 183 S N 0.809 116.638 115.700 0.216 0.000 2.654 183 S HA 0.353 4.821 4.470 -0.002 0.000 0.283 183 S C 0.731 175.455 174.600 0.205 0.000 1.180 183 S CA -0.945 57.345 58.200 0.149 0.000 1.021 183 S CB 1.534 64.795 63.200 0.102 0.000 1.018 183 S HN 0.584 nan 8.310 nan 0.000 0.532 184 K N 0.936 121.425 120.400 0.147 0.000 2.113 184 K HA -0.155 4.164 4.320 -0.002 0.000 0.208 184 K C 1.105 177.973 176.600 0.447 0.000 1.047 184 K CA 1.666 58.064 56.287 0.185 0.000 0.928 184 K CB -0.610 31.866 32.500 -0.039 0.000 0.716 184 K HN 0.656 nan 8.250 nan 0.000 0.446 185 D N 0.919 121.540 120.400 0.368 0.000 2.103 185 D HA -0.105 4.533 4.640 -0.002 0.000 0.199 185 D C 1.510 178.015 176.300 0.342 0.000 0.978 185 D CA 0.898 55.137 54.000 0.398 0.000 0.829 185 D CB -0.204 40.744 40.800 0.246 0.000 0.981 185 D HN 0.118 nan 8.370 nan 0.000 0.464 186 D N 0.463 121.033 120.400 0.284 0.000 2.116 186 D HA -0.131 4.508 4.640 -0.002 0.000 0.193 186 D C 2.278 178.733 176.300 0.258 0.000 0.998 186 D CA 0.595 54.760 54.000 0.275 0.000 0.836 186 D CB -0.284 40.726 40.800 0.350 0.000 0.951 186 D HN 0.278 nan 8.370 nan 0.000 0.449 187 I N 0.121 120.871 120.570 0.301 0.000 2.179 187 I HA -0.247 3.921 4.170 -0.002 0.000 0.242 187 I C 2.300 178.614 176.117 0.329 0.000 1.088 187 I CA 0.698 62.160 61.300 0.270 0.000 1.357 187 I CB -0.334 37.861 38.000 0.325 0.000 1.051 187 I HN -0.068 nan 8.210 nan 0.000 0.409 188 F N 1.928 122.005 119.950 0.211 0.000 2.161 188 F HA -0.257 4.269 4.527 -0.002 0.000 0.300 188 F C 2.630 178.507 175.800 0.128 0.000 1.089 188 F CA 1.852 59.910 58.000 0.096 0.000 1.282 188 F CB -0.788 38.329 39.000 0.195 0.000 1.010 188 F HN 0.151 nan 8.300 nan 0.000 0.485 189 Q N -0.192 119.730 119.800 0.204 0.000 2.016 189 Q HA -0.129 4.210 4.340 -0.002 0.000 0.200 189 Q C 2.139 178.173 176.000 0.057 0.000 0.978 189 Q CA 2.109 57.934 55.803 0.036 0.000 0.833 189 Q CB -0.287 28.488 28.738 0.063 0.000 0.895 189 Q HN 0.218 nan 8.270 nan 0.000 0.427 190 V N 0.750 120.729 119.914 0.109 0.000 2.380 190 V HA -0.287 3.832 4.120 -0.002 0.000 0.251 190 V C 2.048 178.201 176.094 0.097 0.000 1.063 190 V CA 2.118 64.467 62.300 0.082 0.000 1.055 190 V CB -0.901 30.945 31.823 0.038 0.000 0.657 190 V HN 0.502 nan 8.190 nan 0.000 0.455 191 Y N 0.465 120.784 120.300 0.032 0.000 2.145 191 Y HA -0.183 4.365 4.550 -0.002 0.000 0.286 191 Y C 2.166 178.076 175.900 0.016 0.000 1.145 191 Y CA 1.678 59.793 58.100 0.025 0.000 1.148 191 Y CB -0.112 38.383 38.460 0.057 0.000 0.981 191 Y HN 0.158 nan 8.280 nan 0.000 0.507 192 L N 0.301 121.577 121.223 0.088 0.000 2.465 192 L HA -0.126 4.212 4.340 -0.002 0.000 0.224 192 L C 1.258 178.091 176.870 -0.062 0.000 1.145 192 L CA 0.655 55.486 54.840 -0.014 0.000 0.834 192 L CB -0.396 41.594 42.059 -0.115 0.000 0.944 192 L HN 0.288 nan 8.230 nan 0.000 0.451 193 N N -0.584 118.086 118.700 -0.050 0.000 2.294 193 N HA 0.029 4.767 4.740 -0.002 0.000 0.186 193 N C 1.320 176.909 175.510 0.132 0.000 1.107 193 N CA 0.554 53.593 53.050 -0.019 0.000 0.884 193 N CB 0.624 39.107 38.487 -0.007 0.000 1.030 193 N HN 0.248 nan 8.380 nan 0.000 0.482 194 K N 0.117 120.548 120.400 0.052 0.000 2.491 194 K HA 0.249 4.568 4.320 -0.002 0.000 0.211 194 K C 0.362 176.960 176.600 -0.003 0.000 1.210 194 K CA -0.091 56.241 56.287 0.076 0.000 1.003 194 K CB 1.204 33.734 32.500 0.051 0.000 1.009 194 K HN 0.107 nan 8.250 nan 0.000 0.577 195 I N -1.249 119.218 120.570 -0.172 0.000 2.720 195 I HA 0.169 4.338 4.170 -0.002 0.000 0.287 195 I C -0.095 175.909 176.117 -0.190 0.000 1.090 195 I CA -0.638 60.491 61.300 -0.286 0.000 1.384 195 I CB 0.292 37.878 38.000 -0.689 0.000 1.420 195 I HN -0.113 nan 8.210 nan 0.000 0.575 196 Y N 4.546 124.679 120.300 -0.278 0.000 2.304 196 Y HA 0.271 4.820 4.550 -0.002 0.000 0.328 196 Y C -0.418 175.308 175.900 -0.289 0.000 1.123 196 Y CA -0.127 57.876 58.100 -0.161 0.000 1.218 196 Y CB 0.788 39.195 38.460 -0.089 0.000 1.207 196 Y HN 0.586 nan 8.280 nan 0.000 0.495 197 Y N 3.359 123.292 120.300 -0.610 0.000 2.612 197 Y HA 0.253 4.801 4.550 -0.002 0.000 0.250 197 Y C 0.628 176.216 175.900 -0.519 0.000 1.175 197 Y CA 0.392 58.231 58.100 -0.434 0.000 1.205 197 Y CB 0.283 38.593 38.460 -0.251 0.000 1.201 197 Y HN 0.773 nan 8.280 nan 0.000 0.532 198 S N 0.324 115.365 115.700 -1.098 0.000 3.998 198 S HA -0.203 4.266 4.470 -0.002 0.000 0.668 198 S C -0.333 174.043 174.600 -0.373 0.000 1.288 198 S CA 0.031 57.885 58.200 -0.577 0.000 1.411 198 S CB -0.795 62.407 63.200 0.002 0.000 0.368 198 S HN 0.664 nan 8.310 nan 0.000 1.206 199 D N 0.421 120.791 120.400 -0.050 0.000 2.733 199 D HA -0.143 4.495 4.640 -0.002 0.000 0.232 199 D C 0.940 177.158 176.300 -0.136 0.000 1.161 199 D CA 2.986 56.951 54.000 -0.058 0.000 0.653 199 D CB -1.914 38.823 40.800 -0.106 0.000 1.052 199 D HN 2.023 nan 8.370 nan 0.000 0.424 200 G N -1.920 106.912 108.800 0.052 0.000 2.198 200 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.260 200 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.260 200 G C 0.279 175.179 174.900 -0.000 0.000 1.025 200 G CA 0.216 45.420 45.100 0.174 0.000 0.769 200 G HN 0.615 nan 8.290 nan 0.000 0.507 201 V N 1.307 121.082 119.914 -0.232 0.000 2.394 201 V HA 0.743 4.862 4.120 -0.002 0.000 0.282 201 V C 0.621 176.715 176.094 0.000 0.000 1.031 201 V CA 0.232 62.430 62.300 -0.169 0.000 0.881 201 V CB 1.604 33.255 31.823 -0.286 0.000 0.982 201 V HN 0.791 nan 8.190 nan 0.000 0.451 202 T N 0.694 115.340 114.554 0.154 0.000 2.840 202 T HA 0.783 5.132 4.350 -0.002 0.000 0.287 202 T C -0.069 174.745 174.700 0.190 0.000 0.991 202 T CA -0.168 62.092 62.100 0.266 0.000 0.964 202 T CB 1.248 70.311 68.868 0.324 0.000 0.954 202 T HN 1.833 nan 8.240 nan 0.000 0.438 203 G N 2.406 111.353 108.800 0.245 0.000 3.233 203 G HA2 0.005 3.964 3.960 -0.002 0.000 0.686 203 G HA3 0.005 3.964 3.960 -0.002 0.000 0.686 203 G C 0.139 174.924 174.900 -0.192 0.000 1.153 203 G CA -0.339 44.776 45.100 0.026 0.000 0.853 203 G HN 0.994 nan 8.290 nan 0.000 0.582 204 I N 1.640 122.096 120.570 -0.190 0.000 2.315 204 I HA -0.122 4.046 4.170 -0.002 0.000 0.251 204 I C 2.562 178.510 176.117 -0.282 0.000 1.125 204 I CA 2.754 63.807 61.300 -0.411 0.000 1.392 204 I CB -0.101 37.825 38.000 -0.123 0.000 1.065 204 I HN 0.755 nan 8.210 nan 0.000 0.424 205 K N 1.129 121.407 120.400 -0.203 0.000 2.032 205 K HA -0.119 4.199 4.320 -0.002 0.000 0.209 205 K C 1.995 178.523 176.600 -0.119 0.000 1.048 205 K CA 2.046 58.246 56.287 -0.144 0.000 0.927 205 K CB -0.620 31.789 32.500 -0.151 0.000 0.712 205 K HN 0.343 nan 8.250 nan 0.000 0.441 206 A N 0.231 122.959 122.820 -0.154 0.000 1.970 206 A HA 0.183 4.501 4.320 -0.002 0.000 0.216 206 A C 2.291 179.836 177.584 -0.065 0.000 1.170 206 A CA 1.301 53.286 52.037 -0.087 0.000 0.645 206 A CB -0.759 18.186 19.000 -0.091 0.000 0.816 206 A HN 0.446 nan 8.150 nan 0.000 0.447 207 A N -0.253 122.433 122.820 -0.222 0.000 2.019 207 A HA 0.230 4.549 4.320 -0.002 0.000 0.219 207 A C 2.297 179.895 177.584 0.023 0.000 1.164 207 A CA 1.846 53.740 52.037 -0.238 0.000 0.644 207 A CB -0.563 17.832 19.000 -1.007 0.000 0.805 207 A HN 0.863 nan 8.150 nan 0.000 0.449 208 A N -0.155 122.667 122.820 0.002 0.000 1.887 208 A HA 0.087 4.405 4.320 -0.002 0.000 0.212 208 A C 1.980 179.666 177.584 0.169 0.000 1.198 208 A CA 1.697 53.822 52.037 0.147 0.000 0.628 208 A CB -0.332 18.729 19.000 0.100 0.000 0.847 208 A HN 0.378 nan 8.150 nan 0.000 0.449 209 K N -0.872 119.588 120.400 0.099 0.000 2.211 209 K HA -0.195 4.123 4.320 -0.002 0.000 0.204 209 K C 1.575 178.231 176.600 0.094 0.000 1.047 209 K CA 1.908 58.247 56.287 0.087 0.000 0.935 209 K CB -0.653 31.881 32.500 0.055 0.000 0.728 209 K HN 0.583 nan 8.250 nan 0.000 0.452 210 Y N -0.801 119.487 120.300 -0.020 0.000 2.134 210 Y HA -0.111 4.437 4.550 -0.002 0.000 0.283 210 Y C 1.581 177.382 175.900 -0.166 0.000 1.108 210 Y CA 1.624 59.667 58.100 -0.094 0.000 1.096 210 Y CB -0.407 37.968 38.460 -0.142 0.000 1.005 210 Y HN 0.048 nan 8.280 nan 0.000 0.487 211 Y N -1.242 118.991 120.300 -0.111 0.000 2.352 211 Y HA -0.130 4.418 4.550 -0.002 0.000 0.292 211 Y C 1.337 176.807 175.900 -0.716 0.000 1.136 211 Y CA 1.865 59.632 58.100 -0.555 0.000 1.227 211 Y CB -0.176 37.787 38.460 -0.829 0.000 0.991 211 Y HN 0.173 nan 8.280 nan 0.000 0.545 212 F N -2.604 117.416 119.950 0.116 0.000 2.871 212 F HA 0.179 4.705 4.527 -0.002 0.000 0.344 212 F C 0.906 176.717 175.800 0.019 0.000 1.078 212 F CA -0.152 57.881 58.000 0.055 0.000 1.149 212 F CB 0.299 39.336 39.000 0.062 0.000 1.087 212 F HN -0.185 nan 8.300 nan 0.000 0.557 213 N N 1.573 120.357 118.700 0.140 0.000 2.741 213 N HA -0.222 4.517 4.740 -0.002 0.000 0.251 213 N C -0.568 174.996 175.510 0.091 0.000 1.112 213 N CA 0.726 53.823 53.050 0.079 0.000 0.750 213 N CB -0.874 37.640 38.487 0.045 0.000 1.119 213 N HN 0.291 nan 8.380 nan 0.000 0.561 214 K N 0.018 120.496 120.400 0.130 0.000 2.123 214 K HA 0.304 4.623 4.320 -0.002 0.000 0.248 214 K C -0.382 176.256 176.600 0.063 0.000 0.969 214 K CA -0.836 55.504 56.287 0.088 0.000 0.882 214 K CB 0.716 33.271 32.500 0.091 0.000 1.080 214 K HN 0.069 nan 8.250 nan 0.000 0.441 215 D N 1.224 121.646 120.400 0.037 0.000 2.329 215 D HA 0.076 4.714 4.640 -0.002 0.000 0.246 215 D C 1.433 177.744 176.300 0.019 0.000 1.111 215 D CA -0.164 53.850 54.000 0.023 0.000 0.941 215 D CB 0.901 41.711 40.800 0.015 0.000 1.169 215 D HN 0.334 nan 8.370 nan 0.000 0.441 216 L N 0.910 122.137 121.223 0.007 0.000 2.083 216 L HA -0.227 4.112 4.340 -0.002 0.000 0.209 216 L C 2.332 179.203 176.870 0.002 0.000 1.083 216 L CA 1.334 56.175 54.840 0.001 0.000 0.752 216 L CB -0.401 41.648 42.059 -0.016 0.000 0.899 216 L HN 0.479 nan 8.230 nan 0.000 0.433 217 K N 1.064 121.465 120.400 0.002 0.000 2.000 217 K HA -0.224 4.095 4.320 -0.002 0.000 0.218 217 K C 0.560 177.160 176.600 -0.000 0.000 1.053 217 K CA 2.080 58.368 56.287 0.002 0.000 0.946 217 K CB -0.844 31.658 32.500 0.004 0.000 0.723 217 K HN 0.352 nan 8.250 nan 0.000 0.446 218 D N 1.489 121.889 120.400 0.000 0.000 3.134 218 D HA 0.208 4.847 4.640 -0.002 0.000 0.248 218 D C -0.205 176.084 176.300 -0.017 0.000 1.273 218 D CA -0.435 53.561 54.000 -0.006 0.000 0.904 218 D CB -0.143 40.655 40.800 -0.003 0.000 1.089 218 D HN 0.463 nan 8.370 nan 0.000 0.478 219 L N -1.731 119.477 121.223 -0.024 0.000 2.354 219 L HA 0.660 4.998 4.340 -0.002 0.000 0.269 219 L C -0.276 176.552 176.870 -0.072 0.000 1.005 219 L CA -1.318 53.485 54.840 -0.062 0.000 0.819 219 L CB 1.519 43.547 42.059 -0.052 0.000 1.311 219 L HN -0.039 nan 8.230 nan 0.000 0.423 220 N N 2.283 120.912 118.700 -0.118 0.000 2.327 220 N HA 0.160 4.899 4.740 -0.002 0.000 0.257 220 N C 0.583 176.056 175.510 -0.062 0.000 1.281 220 N CA -0.508 52.490 53.050 -0.086 0.000 0.942 220 N CB 0.582 39.009 38.487 -0.100 0.000 1.199 220 N HN 0.880 nan 8.380 nan 0.000 0.532 221 L N -1.121 120.085 121.223 -0.028 0.000 2.005 221 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 221 L C 2.229 179.109 176.870 0.017 0.000 1.072 221 L CA 1.907 56.752 54.840 0.008 0.000 0.744 221 L CB -0.992 41.087 42.059 0.033 0.000 0.895 221 L HN 0.843 nan 8.230 nan 0.000 0.433 222 A N -0.333 122.488 122.820 0.001 0.000 1.940 222 A HA -0.257 4.062 4.320 -0.002 0.000 0.219 222 A C 1.984 179.576 177.584 0.013 0.000 1.176 222 A CA 1.818 53.866 52.037 0.019 0.000 0.631 222 A CB -0.494 18.502 19.000 -0.007 0.000 0.814 222 A HN 0.564 nan 8.150 nan 0.000 0.446 223 E N -0.452 119.687 120.200 -0.100 0.000 2.150 223 E HA -0.177 4.171 4.350 -0.002 0.000 0.193 223 E C 1.983 178.612 176.600 0.048 0.000 0.985 223 E CA 1.226 57.527 56.400 -0.165 0.000 0.814 223 E CB -0.122 29.235 29.700 -0.571 0.000 0.752 223 E HN 0.751 nan 8.360 nan 0.000 0.466 224 E N 0.636 120.851 120.200 0.025 0.000 2.047 224 E HA -0.151 4.197 4.350 -0.002 0.000 0.191 224 E C 2.139 178.789 176.600 0.082 0.000 0.987 224 E CA 0.811 57.246 56.400 0.057 0.000 0.799 224 E CB -0.103 29.621 29.700 0.039 0.000 0.752 224 E HN 0.206 nan 8.360 nan 0.000 0.449 225 A N 1.020 123.893 122.820 0.089 0.000 1.883 225 A HA -0.250 4.068 4.320 -0.002 0.000 0.217 225 A C 2.075 179.718 177.584 0.099 0.000 1.186 225 A CA 1.676 53.768 52.037 0.092 0.000 0.624 225 A CB -0.959 18.106 19.000 0.108 0.000 0.822 225 A HN 0.454 nan 8.150 nan 0.000 0.444 226 Y N 0.285 120.603 120.300 0.030 0.000 2.145 226 Y HA -0.140 4.408 4.550 -0.002 0.000 0.286 226 Y C 1.961 177.874 175.900 0.021 0.000 1.145 226 Y CA 1.864 59.974 58.100 0.018 0.000 1.148 226 Y CB -0.225 38.269 38.460 0.056 0.000 0.981 226 Y HN 0.192 nan 8.280 nan 0.000 0.507 227 L N -0.092 121.122 121.223 -0.017 0.000 2.353 227 L HA -0.195 4.144 4.340 -0.002 0.000 0.220 227 L C 2.478 179.353 176.870 0.008 0.000 1.133 227 L CA 0.931 55.720 54.840 -0.086 0.000 0.798 227 L CB -0.702 41.382 42.059 0.042 0.000 0.922 227 L HN 0.456 nan 8.230 nan 0.000 0.445 228 A N -0.430 122.389 122.820 -0.002 0.000 1.943 228 A HA 0.079 4.397 4.320 -0.002 0.000 0.213 228 A C 2.276 179.847 177.584 -0.021 0.000 1.181 228 A CA 1.081 53.145 52.037 0.046 0.000 0.653 228 A CB -0.543 18.489 19.000 0.053 0.000 0.833 228 A HN 0.378 nan 8.150 nan 0.000 0.451 229 G N -0.514 108.211 108.800 -0.125 0.000 2.603 229 G HA2 0.103 4.062 3.960 -0.002 0.000 0.214 229 G HA3 0.103 4.062 3.960 -0.002 0.000 0.214 229 G C 1.372 176.114 174.900 -0.263 0.000 1.140 229 G CA 0.798 45.783 45.100 -0.193 0.000 0.800 229 G HN 0.383 nan 8.290 nan 0.000 0.533 230 L N 1.848 122.857 121.223 -0.357 0.000 1.990 230 L HA 0.000 4.339 4.340 -0.002 0.000 0.213 230 L C -0.129 176.704 176.870 -0.062 0.000 1.072 230 L CA 2.122 56.783 54.840 -0.297 0.000 0.755 230 L CB -1.028 40.732 42.059 -0.498 0.000 0.889 230 L HN 0.059 nan 8.230 nan 0.000 0.432 231 P HA -0.210 nan 4.420 nan 0.000 0.219 231 P C 1.464 178.727 177.300 -0.063 0.000 1.146 231 P CA 1.295 64.237 63.100 -0.263 0.000 0.808 231 P CB -0.118 31.318 31.700 -0.440 0.000 0.779 232 Q N 0.205 120.036 119.800 0.051 0.000 1.956 232 Q HA -0.140 4.199 4.340 -0.002 0.000 0.208 232 Q C 0.515 176.557 176.000 0.071 0.000 0.998 232 Q CA 1.995 57.861 55.803 0.104 0.000 0.855 232 Q CB -0.225 28.638 28.738 0.208 0.000 0.928 232 Q HN 0.181 nan 8.270 nan 0.000 0.418 233 V N -2.631 117.328 119.914 0.075 0.000 2.313 233 V HA 0.311 4.429 4.120 -0.002 0.000 0.262 233 V C -2.420 173.559 176.094 -0.192 0.000 1.011 233 V CA -1.524 60.675 62.300 -0.169 0.000 0.858 233 V CB 1.093 32.700 31.823 -0.360 0.000 1.104 233 V HN 0.090 nan 8.190 nan 0.000 0.456 234 P HA -0.128 nan 4.420 nan 0.000 0.217 234 P C 1.237 178.561 177.300 0.039 0.000 1.148 234 P CA 1.633 64.755 63.100 0.036 0.000 0.834 234 P CB 0.177 31.941 31.700 0.107 0.000 0.783 235 N N -1.437 117.260 118.700 -0.006 0.000 2.300 235 N HA -0.060 4.679 4.740 -0.002 0.000 0.179 235 N C 1.177 176.610 175.510 -0.128 0.000 1.016 235 N CA 0.857 53.908 53.050 0.003 0.000 0.876 235 N CB -0.704 37.787 38.487 0.006 0.000 0.979 235 N HN 0.113 nan 8.380 nan 0.000 0.432 236 N N -0.818 117.679 118.700 -0.337 0.000 2.422 236 N HA 0.043 4.782 4.740 -0.002 0.000 0.181 236 N C 0.575 175.880 175.510 -0.342 0.000 1.080 236 N CA 0.425 53.135 53.050 -0.567 0.000 0.893 236 N CB 0.047 38.142 38.487 -0.653 0.000 0.973 236 N HN 0.460 nan 8.380 nan 0.000 0.456 237 Y N -0.605 119.684 120.300 -0.019 0.000 2.444 237 Y HA 0.222 4.771 4.550 -0.002 0.000 0.249 237 Y C 0.708 176.730 175.900 0.203 0.000 1.134 237 Y CA -0.930 57.217 58.100 0.078 0.000 1.261 237 Y CB 0.430 38.895 38.460 0.008 0.000 1.143 237 Y HN -0.085 nan 8.280 nan 0.000 0.523 238 N N 2.781 121.674 118.700 0.322 0.000 2.411 238 N HA -0.056 4.683 4.740 -0.002 0.000 0.265 238 N C 1.061 176.788 175.510 0.361 0.000 1.266 238 N CA 0.377 53.647 53.050 0.367 0.000 0.889 238 N CB 0.537 39.234 38.487 0.349 0.000 1.069 238 N HN 0.432 nan 8.380 nan 0.000 0.476 239 I N 2.635 123.364 120.570 0.265 0.000 2.179 239 I HA -0.285 3.883 4.170 -0.002 0.000 0.242 239 I C 1.424 177.638 176.117 0.163 0.000 1.088 239 I CA 1.120 62.476 61.300 0.093 0.000 1.357 239 I CB -0.763 37.135 38.000 -0.170 0.000 1.051 239 I HN 0.489 nan 8.210 nan 0.000 0.409 240 Y N 1.563 121.983 120.300 0.199 0.000 2.283 240 Y HA -0.274 4.275 4.550 -0.002 0.000 0.285 240 Y C 2.149 178.105 175.900 0.093 0.000 1.176 240 Y CA 0.941 59.115 58.100 0.122 0.000 1.229 240 Y CB -0.235 38.298 38.460 0.122 0.000 0.975 240 Y HN 0.357 nan 8.280 nan 0.000 0.537 241 D N -2.555 118.021 120.400 0.293 0.000 2.597 241 D HA 0.042 4.680 4.640 -0.002 0.000 0.261 241 D C -0.116 176.122 176.300 -0.102 0.000 1.023 241 D CA 0.799 54.879 54.000 0.133 0.000 0.927 241 D CB 0.148 41.123 40.800 0.292 0.000 1.168 241 D HN 0.293 nan 8.370 nan 0.000 0.491 242 H N -0.198 118.956 119.070 0.140 0.000 2.569 242 H HA 0.278 4.833 4.556 -0.002 0.000 0.247 242 H C -1.986 173.415 175.328 0.121 0.000 1.346 242 H CA -1.468 54.652 56.048 0.120 0.000 1.502 242 H CB 1.588 31.422 29.762 0.120 0.000 1.512 242 H HN -0.083 nan 8.280 nan 0.000 0.502 243 P HA -0.149 nan 4.420 nan 0.000 0.217 243 P C 1.383 178.745 177.300 0.104 0.000 1.150 243 P CA 1.058 64.218 63.100 0.101 0.000 0.832 243 P CB 0.584 32.321 31.700 0.062 0.000 0.787 244 K N -0.203 120.267 120.400 0.116 0.000 2.057 244 K HA -0.063 4.255 4.320 -0.002 0.000 0.207 244 K C 2.111 178.793 176.600 0.136 0.000 1.049 244 K CA 1.703 58.054 56.287 0.106 0.000 0.931 244 K CB -1.226 31.331 32.500 0.095 0.000 0.714 244 K HN -0.021 nan 8.250 nan 0.000 0.440 245 A N 0.476 123.415 122.820 0.199 0.000 1.898 245 A HA -0.050 4.269 4.320 -0.002 0.000 0.216 245 A C 2.300 180.039 177.584 0.259 0.000 1.181 245 A CA 1.850 54.032 52.037 0.241 0.000 0.620 245 A CB -0.881 18.288 19.000 0.281 0.000 0.819 245 A HN 0.306 nan 8.150 nan 0.000 0.442 246 A N -0.309 122.674 122.820 0.272 0.000 2.019 246 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 246 A C 1.934 179.621 177.584 0.171 0.000 1.164 246 A CA 2.049 54.266 52.037 0.301 0.000 0.644 246 A CB -0.361 18.785 19.000 0.244 0.000 0.805 246 A HN 0.615 nan 8.150 nan 0.000 0.449 247 E N 0.262 120.518 120.200 0.094 0.000 2.122 247 E HA -0.118 4.231 4.350 -0.002 0.000 0.190 247 E C 1.295 177.938 176.600 0.072 0.000 0.977 247 E CA 1.249 57.684 56.400 0.059 0.000 0.820 247 E CB -0.157 29.564 29.700 0.036 0.000 0.770 247 E HN 0.493 nan 8.360 nan 0.000 0.462 248 D N 0.033 120.478 120.400 0.075 0.000 2.117 248 D HA -0.152 4.487 4.640 -0.002 0.000 0.198 248 D C 1.971 178.286 176.300 0.024 0.000 0.982 248 D CA 0.976 55.011 54.000 0.057 0.000 0.828 248 D CB -0.148 40.694 40.800 0.069 0.000 0.967 248 D HN 0.044 nan 8.370 nan 0.000 0.464 249 R N 1.740 122.220 120.500 -0.032 0.000 2.073 249 R HA -0.115 4.224 4.340 -0.002 0.000 0.234 249 R C 1.952 178.218 176.300 -0.056 0.000 1.134 249 R CA 1.411 57.390 56.100 -0.200 0.000 0.952 249 R CB -0.431 29.506 30.300 -0.604 0.000 0.850 249 R HN -0.066 nan 8.270 nan 0.000 0.433 250 K N 0.214 120.659 120.400 0.075 0.000 2.103 250 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 250 K C 1.225 177.898 176.600 0.122 0.000 1.048 250 K CA 1.766 58.138 56.287 0.141 0.000 0.930 250 K CB -0.267 32.359 32.500 0.210 0.000 0.716 250 K HN 0.190 nan 8.250 nan 0.000 0.444 251 N N 0.229 118.997 118.700 0.115 0.000 2.270 251 N HA -0.065 4.674 4.740 -0.002 0.000 0.181 251 N C 1.570 177.198 175.510 0.196 0.000 1.016 251 N CA 1.422 54.571 53.050 0.166 0.000 0.870 251 N CB -0.460 38.106 38.487 0.132 0.000 0.979 251 N HN 0.229 nan 8.380 nan 0.000 0.431 252 T N 0.437 115.060 114.554 0.114 0.000 2.708 252 T HA -0.049 4.299 4.350 -0.002 0.000 0.266 252 T C 2.125 176.912 174.700 0.144 0.000 1.037 252 T CA 0.887 63.056 62.100 0.115 0.000 1.146 252 T CB -0.386 68.499 68.868 0.030 0.000 0.865 252 T HN -0.050 nan 8.240 nan 0.000 0.435 253 V N 1.642 121.604 119.914 0.081 0.000 2.287 253 V HA -0.166 3.952 4.120 -0.002 0.000 0.248 253 V C 2.535 178.672 176.094 0.072 0.000 1.053 253 V CA 1.559 63.896 62.300 0.063 0.000 1.027 253 V CB -0.762 31.084 31.823 0.039 0.000 0.646 253 V HN 0.425 nan 8.190 nan 0.000 0.447 254 L N -1.217 120.083 121.223 0.129 0.000 1.990 254 L HA -0.282 4.056 4.340 -0.002 0.000 0.213 254 L C 2.476 179.293 176.870 -0.090 0.000 1.072 254 L CA 2.537 57.462 54.840 0.142 0.000 0.755 254 L CB -0.764 41.525 42.059 0.384 0.000 0.889 254 L HN 0.473 nan 8.230 nan 0.000 0.432 255 Y N 0.575 120.828 120.300 -0.077 0.000 2.081 255 Y HA -0.319 4.230 4.550 -0.002 0.000 0.280 255 Y C 2.453 178.170 175.900 -0.305 0.000 1.163 255 Y CA 1.752 59.661 58.100 -0.317 0.000 1.135 255 Y CB -0.301 38.133 38.460 -0.044 0.000 0.970 255 Y HN -0.011 nan 8.280 nan 0.000 0.498 256 L N -0.236 120.852 121.223 -0.225 0.000 2.013 256 L HA -0.345 3.994 4.340 -0.002 0.000 0.212 256 L C 2.679 179.395 176.870 -0.257 0.000 1.073 256 L CA 2.091 56.777 54.840 -0.257 0.000 0.753 256 L CB -0.622 41.447 42.059 0.018 0.000 0.890 256 L HN 0.439 nan 8.230 nan 0.000 0.432 257 M N -1.348 118.153 119.600 -0.166 0.000 2.149 257 M HA -0.256 4.223 4.480 -0.002 0.000 0.261 257 M C 2.334 178.512 176.300 -0.204 0.000 1.064 257 M CA 1.734 56.966 55.300 -0.113 0.000 1.102 257 M CB -0.495 32.074 32.600 -0.052 0.000 1.369 257 M HN 0.306 nan 8.290 nan 0.000 0.408 258 H N -0.676 118.073 119.070 -0.535 0.000 2.363 258 H HA -0.198 4.357 4.556 -0.002 0.000 0.301 258 H C 1.788 176.822 175.328 -0.489 0.000 1.074 258 H CA 1.879 57.575 56.048 -0.587 0.000 1.354 258 H CB -0.331 28.738 29.762 -1.155 0.000 1.397 258 H HN 0.413 nan 8.280 nan 0.000 0.516 259 Y N 0.288 120.027 120.300 -0.934 0.000 2.274 259 Y HA -0.152 4.396 4.550 -0.002 0.000 0.290 259 Y C 1.379 176.905 175.900 -0.623 0.000 1.145 259 Y CA 1.682 59.240 58.100 -0.903 0.000 1.203 259 Y CB -0.326 37.449 38.460 -1.142 0.000 0.984 259 Y HN 0.359 nan 8.280 nan 0.000 0.533 260 H N 2.586 121.340 119.070 -0.527 0.000 2.555 260 H HA 0.129 4.684 4.556 -0.002 0.000 0.283 260 H C 0.342 175.464 175.328 -0.343 0.000 1.037 260 H CA 0.553 56.320 56.048 -0.468 0.000 1.169 260 H CB -0.342 29.251 29.762 -0.282 0.000 1.375 260 H HN 0.378 nan 8.280 nan 0.000 0.582 261 K N 0.420 120.646 120.400 -0.290 0.000 3.003 261 K HA -0.263 4.055 4.320 -0.002 0.000 0.257 261 K C 0.649 177.193 176.600 -0.094 0.000 0.958 261 K CA 0.528 56.693 56.287 -0.203 0.000 0.707 261 K CB -1.427 30.959 32.500 -0.190 0.000 1.279 261 K HN 0.354 nan 8.250 nan 0.000 0.479 262 R N 0.486 120.945 120.500 -0.068 0.000 2.297 262 R HA 0.196 4.534 4.340 -0.002 0.000 0.197 262 R C 1.234 177.537 176.300 0.004 0.000 0.943 262 R CA 0.859 56.944 56.100 -0.024 0.000 1.038 262 R CB -0.003 30.289 30.300 -0.013 0.000 0.957 262 R HN 0.592 nan 8.270 nan 0.000 0.484 263 I N -2.690 117.890 120.570 0.016 0.000 2.802 263 I HA 0.344 4.513 4.170 -0.002 0.000 0.298 263 I C 0.163 176.357 176.117 0.128 0.000 1.176 263 I CA -1.133 60.207 61.300 0.067 0.000 1.025 263 I CB 2.079 40.128 38.000 0.082 0.000 1.243 263 I HN -0.182 nan 8.210 nan 0.000 0.424 264 T N -0.323 114.306 114.554 0.127 0.000 2.748 264 T HA 0.110 4.458 4.350 -0.002 0.000 0.304 264 T C 0.544 175.380 174.700 0.227 0.000 1.041 264 T CA 0.462 62.653 62.100 0.151 0.000 1.033 264 T CB 0.643 69.571 68.868 0.100 0.000 0.995 264 T HN 0.719 nan 8.240 nan 0.000 0.536 265 D N -0.504 120.029 120.400 0.222 0.000 2.178 265 D HA -0.012 4.627 4.640 -0.002 0.000 0.202 265 D C 1.976 178.336 176.300 0.099 0.000 0.974 265 D CA 1.060 55.165 54.000 0.175 0.000 0.841 265 D CB -0.037 40.877 40.800 0.191 0.000 0.953 265 D HN 0.646 nan 8.370 nan 0.000 0.478 266 K N 0.539 120.991 120.400 0.088 0.000 1.995 266 K HA -0.127 4.191 4.320 -0.002 0.000 0.207 266 K C 2.102 178.737 176.600 0.058 0.000 1.041 266 K CA 0.862 57.177 56.287 0.047 0.000 0.942 266 K CB 0.004 32.526 32.500 0.036 0.000 0.731 266 K HN 0.163 nan 8.250 nan 0.000 0.439 267 Q N -0.467 119.384 119.800 0.086 0.000 2.297 267 Q HA -0.215 4.124 4.340 -0.002 0.000 0.208 267 Q C 1.869 177.962 176.000 0.155 0.000 0.981 267 Q CA 1.365 57.223 55.803 0.092 0.000 0.876 267 Q CB -0.526 28.263 28.738 0.085 0.000 0.921 267 Q HN 0.444 nan 8.270 nan 0.000 0.446 268 W N 2.510 123.782 121.300 -0.048 0.000 2.353 268 W HA -0.143 4.515 4.660 -0.002 0.000 0.319 268 W C 1.962 178.440 176.519 -0.068 0.000 1.207 268 W CA 1.678 58.979 57.345 -0.073 0.000 1.291 268 W CB -0.480 28.855 29.460 -0.207 0.000 1.159 268 W HN 0.258 nan 8.180 nan 0.000 0.478 269 E N -0.311 119.793 120.200 -0.161 0.000 2.110 269 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 269 E C 1.794 178.297 176.600 -0.163 0.000 0.988 269 E CA 1.692 57.906 56.400 -0.309 0.000 0.804 269 E CB -0.229 29.331 29.700 -0.233 0.000 0.745 269 E HN 0.114 nan 8.360 nan 0.000 0.458 270 D N -0.094 120.267 120.400 -0.065 0.000 2.097 270 D HA -0.123 4.516 4.640 -0.002 0.000 0.195 270 D C 1.798 178.081 176.300 -0.027 0.000 0.989 270 D CA 1.372 55.350 54.000 -0.037 0.000 0.827 270 D CB -0.264 40.532 40.800 -0.006 0.000 0.966 270 D HN 0.266 nan 8.370 nan 0.000 0.456 271 A N 1.374 124.200 122.820 0.010 0.000 1.933 271 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 271 A C 1.659 179.248 177.584 0.009 0.000 1.175 271 A CA 1.356 53.413 52.037 0.033 0.000 0.628 271 A CB -0.463 18.600 19.000 0.105 0.000 0.814 271 A HN 0.343 nan 8.150 nan 0.000 0.444 272 K N -0.843 119.533 120.400 -0.039 0.000 2.630 272 K HA 0.114 4.433 4.320 -0.002 0.000 0.204 272 K C 0.397 176.951 176.600 -0.076 0.000 1.024 272 K CA 0.321 56.570 56.287 -0.064 0.000 1.157 272 K CB 0.192 32.599 32.500 -0.155 0.000 0.899 272 K HN 0.135 nan 8.250 nan 0.000 0.501 273 K N 0.711 121.075 120.400 -0.061 0.000 2.391 273 K HA 0.250 4.569 4.320 -0.002 0.000 0.197 273 K C 0.660 177.236 176.600 -0.039 0.000 1.087 273 K CA -0.057 56.197 56.287 -0.055 0.000 1.012 273 K CB 0.546 33.011 32.500 -0.059 0.000 0.925 273 K HN 0.168 nan 8.250 nan 0.000 0.547 274 I N 2.987 123.537 120.570 -0.033 0.000 2.710 274 I HA -0.089 4.079 4.170 -0.002 0.000 0.286 274 I C 0.409 176.506 176.117 -0.033 0.000 1.181 274 I CA -0.157 61.122 61.300 -0.035 0.000 1.430 274 I CB 0.200 38.175 38.000 -0.040 0.000 1.367 274 I HN -0.012 nan 8.210 nan 0.000 0.577 275 D N 5.570 125.950 120.400 -0.033 0.000 2.339 275 D HA 0.046 4.684 4.640 -0.002 0.000 0.256 275 D C 0.605 176.883 176.300 -0.037 0.000 1.214 275 D CA -0.314 53.670 54.000 -0.027 0.000 0.877 275 D CB 1.081 41.871 40.800 -0.017 0.000 1.111 275 D HN 0.343 nan 8.370 nan 0.000 0.478 276 L N 4.984 126.186 121.223 -0.034 0.000 2.056 276 L HA -0.034 4.305 4.340 -0.002 0.000 0.207 276 L C 1.870 178.754 176.870 0.023 0.000 1.078 276 L CA 1.817 56.632 54.840 -0.043 0.000 0.749 276 L CB -0.515 41.503 42.059 -0.068 0.000 0.901 276 L HN 0.468 nan 8.230 nan 0.000 0.433 277 K N -0.875 119.538 120.400 0.021 0.000 2.280 277 K HA -0.102 4.217 4.320 -0.002 0.000 0.202 277 K C 2.017 178.666 176.600 0.083 0.000 1.047 277 K CA 0.762 57.084 56.287 0.059 0.000 0.942 277 K CB -0.212 32.306 32.500 0.030 0.000 0.739 277 K HN 0.487 nan 8.250 nan 0.000 0.457 278 A N 2.334 125.179 122.820 0.042 0.000 1.873 278 A HA -0.265 4.053 4.320 -0.002 0.000 0.219 278 A C 1.425 179.047 177.584 0.063 0.000 1.269 278 A CA 2.299 54.354 52.037 0.029 0.000 0.671 278 A CB -0.606 18.388 19.000 -0.010 0.000 0.842 278 A HN 0.346 nan 8.150 nan 0.000 0.460 279 N N -0.355 118.399 118.700 0.090 0.000 2.313 279 N HA 0.155 4.894 4.740 -0.002 0.000 0.207 279 N C -0.149 175.553 175.510 0.320 0.000 1.141 279 N CA -0.195 52.945 53.050 0.151 0.000 0.830 279 N CB -0.010 38.522 38.487 0.075 0.000 1.008 279 N HN 0.414 nan 8.380 nan 0.000 0.481 280 L N 1.974 123.374 121.223 0.294 0.000 2.600 280 L HA 0.100 4.438 4.340 -0.002 0.000 0.278 280 L C 0.027 176.956 176.870 0.098 0.000 1.139 280 L CA -0.216 54.740 54.840 0.193 0.000 0.933 280 L CB -0.113 42.013 42.059 0.111 0.000 1.266 280 L HN -0.164 nan 8.230 nan 0.000 0.471 281 V N 5.746 125.682 119.914 0.037 0.000 2.678 281 V HA -0.158 3.961 4.120 -0.002 0.000 0.304 281 V C 0.811 176.926 176.094 0.035 0.000 1.086 281 V CA 0.403 62.700 62.300 -0.005 0.000 1.246 281 V CB -0.479 31.269 31.823 -0.124 0.000 0.861 281 V HN 0.799 nan 8.190 nan 0.000 0.491 282 N N 5.987 124.689 118.700 0.003 0.000 2.411 282 N HA 0.393 5.131 4.740 -0.002 0.000 0.259 282 N C -0.158 175.293 175.510 -0.098 0.000 1.103 282 N CA 0.019 53.062 53.050 -0.011 0.000 0.954 282 N CB 0.621 39.102 38.487 -0.010 0.000 1.085 282 N HN 0.617 nan 8.380 nan 0.000 0.485 283 R N -0.252 120.133 120.500 -0.192 0.000 2.808 283 R HA 0.518 4.857 4.340 -0.002 0.000 0.272 283 R C -0.151 175.971 176.300 -0.297 0.000 0.995 283 R CA -0.908 55.016 56.100 -0.294 0.000 0.917 283 R CB 1.513 31.529 30.300 -0.473 0.000 1.217 283 R HN 0.500 nan 8.270 nan 0.000 0.471 284 T N -2.409 112.012 114.554 -0.221 0.000 2.949 284 T HA 0.358 4.707 4.350 -0.002 0.000 0.287 284 T C -2.034 172.558 174.700 -0.180 0.000 1.034 284 T CA -2.214 59.781 62.100 -0.174 0.000 1.018 284 T CB 1.776 70.581 68.868 -0.104 0.000 1.135 284 T HN 0.164 nan 8.240 nan 0.000 0.532 285 P HA -0.106 nan 4.420 nan 0.000 0.219 285 P C 1.260 178.515 177.300 -0.074 0.000 1.144 285 P CA 1.119 64.162 63.100 -0.095 0.000 0.806 285 P CB 0.112 31.779 31.700 -0.055 0.000 0.771 286 E N -0.279 119.876 120.200 -0.074 0.000 2.028 286 E HA -0.175 4.174 4.350 -0.002 0.000 0.190 286 E C 1.852 178.417 176.600 -0.059 0.000 0.984 286 E CA 1.148 57.514 56.400 -0.056 0.000 0.800 286 E CB -0.313 29.356 29.700 -0.051 0.000 0.758 286 E HN 0.375 nan 8.360 nan 0.000 0.448 287 E N 0.694 120.845 120.200 -0.081 0.000 2.150 287 E HA -0.104 4.244 4.350 -0.002 0.000 0.193 287 E C 1.939 178.509 176.600 -0.049 0.000 0.985 287 E CA 0.490 56.846 56.400 -0.073 0.000 0.814 287 E CB -0.064 29.573 29.700 -0.104 0.000 0.752 287 E HN 0.067 nan 8.360 nan 0.000 0.466 288 R N 0.618 121.073 120.500 -0.076 0.000 2.211 288 R HA -0.153 4.185 4.340 -0.002 0.000 0.240 288 R C 1.672 178.001 176.300 0.048 0.000 1.144 288 R CA 1.203 57.301 56.100 -0.004 0.000 0.992 288 R CB -0.090 30.173 30.300 -0.062 0.000 0.869 288 R HN 0.421 nan 8.270 nan 0.000 0.462 289 Q N -0.546 119.262 119.800 0.015 0.000 2.352 289 Q HA 0.102 4.441 4.340 -0.002 0.000 0.212 289 Q C -0.003 176.008 176.000 0.018 0.000 0.888 289 Q CA -0.224 55.590 55.803 0.019 0.000 0.934 289 Q CB 0.422 29.163 28.738 0.004 0.000 1.093 289 Q HN 0.215 nan 8.270 nan 0.000 0.523 290 N N 2.277 120.986 118.700 0.015 0.000 2.438 290 N HA 0.019 4.757 4.740 -0.002 0.000 0.267 290 N C 1.207 176.729 175.510 0.018 0.000 1.222 290 N CA 0.235 53.289 53.050 0.007 0.000 0.930 290 N CB 0.897 39.383 38.487 -0.002 0.000 1.083 290 N HN 0.292 nan 8.380 nan 0.000 0.476 291 I N -0.965 119.613 120.570 0.013 0.000 2.277 291 I HA 0.032 4.201 4.170 -0.002 0.000 0.243 291 I C 0.435 176.558 176.117 0.010 0.000 1.094 291 I CA 0.387 61.697 61.300 0.017 0.000 1.393 291 I CB -0.115 37.894 38.000 0.015 0.000 1.078 291 I HN 0.305 nan 8.210 nan 0.000 0.417 292 D N 0.595 120.994 120.400 -0.002 0.000 10.655 292 D HA -0.136 4.503 4.640 -0.002 0.000 0.358 292 D C -0.348 175.948 176.300 -0.007 0.000 3.091 292 D CA 1.666 55.659 54.000 -0.012 0.000 2.547 292 D CB -0.302 40.493 40.800 -0.008 0.000 1.197 292 D HN 0.688 nan 8.370 nan 0.000 0.966 293 T N -0.285 114.261 114.554 -0.014 0.000 0.546 293 T HA -0.037 4.312 4.350 -0.002 0.000 0.774 293 T C 0.030 174.726 174.700 -0.008 0.000 0.992 293 T CA 0.119 62.215 62.100 -0.007 0.000 4.076 293 T CB -0.709 68.161 68.868 0.003 0.000 2.303 293 T HN 0.598 nan 8.240 nan 0.000 0.398 294 N N 0.346 119.045 118.700 -0.002 0.000 2.545 294 N HA 0.164 4.902 4.740 -0.002 0.000 0.283 294 N C -0.839 174.677 175.510 0.010 0.000 1.596 294 N CA -0.190 52.861 53.050 0.001 0.000 0.862 294 N CB 0.576 39.054 38.487 -0.014 0.000 1.422 294 N HN 0.504 nan 8.380 nan 0.000 0.489 295 Q N 0.959 120.771 119.800 0.019 0.000 2.381 295 Q HA 0.177 4.516 4.340 -0.002 0.000 0.243 295 Q C -1.009 175.021 176.000 0.050 0.000 1.154 295 Q CA 0.077 55.894 55.803 0.024 0.000 0.899 295 Q CB -0.020 28.730 28.738 0.020 0.000 1.396 295 Q HN 0.216 nan 8.270 nan 0.000 0.485 296 D N 0.646 121.066 120.400 0.033 0.000 3.335 296 D HA -0.127 4.512 4.640 -0.002 0.000 0.254 296 D C 0.556 176.856 176.300 0.001 0.000 1.055 296 D CA 0.982 55.001 54.000 0.031 0.000 0.971 296 D CB -1.095 39.805 40.800 0.167 0.000 0.990 296 D HN 0.619 nan 8.370 nan 0.000 0.423 297 S N 0.239 115.913 115.700 -0.043 0.000 2.481 297 S HA -0.190 4.279 4.470 -0.002 0.000 0.231 297 S C 1.646 176.213 174.600 -0.055 0.000 0.996 297 S CA 0.777 58.968 58.200 -0.015 0.000 0.942 297 S CB 0.040 63.233 63.200 -0.010 0.000 0.768 297 S HN 0.575 nan 8.310 nan 0.000 0.520 298 E N 0.841 120.899 120.200 -0.236 0.000 2.463 298 E HA -0.176 4.172 4.350 -0.002 0.000 0.201 298 E C 0.676 177.079 176.600 -0.327 0.000 1.045 298 E CA 0.830 57.037 56.400 -0.322 0.000 0.872 298 E CB -0.622 28.794 29.700 -0.474 0.000 0.797 298 E HN 0.855 nan 8.360 nan 0.000 0.538 299 Y N 0.270 120.603 120.300 0.056 0.000 2.458 299 Y HA 0.197 4.745 4.550 -0.002 0.000 0.254 299 Y C 1.758 177.754 175.900 0.159 0.000 1.120 299 Y CA -0.180 57.967 58.100 0.080 0.000 1.282 299 Y CB 0.118 38.594 38.460 0.027 0.000 1.109 299 Y HN -0.021 nan 8.280 nan 0.000 0.526 300 N N 0.596 119.466 118.700 0.283 0.000 2.049 300 N HA -0.241 4.497 4.740 -0.002 0.000 0.198 300 N C 1.820 177.597 175.510 0.445 0.000 1.030 300 N CA 2.480 55.732 53.050 0.337 0.000 0.870 300 N CB -0.389 38.303 38.487 0.342 0.000 1.045 300 N HN 0.172 nan 8.380 nan 0.000 0.434 301 S N -0.810 115.098 115.700 0.346 0.000 2.368 301 S HA -0.148 4.321 4.470 -0.002 0.000 0.225 301 S C 1.787 176.471 174.600 0.140 0.000 1.030 301 S CA 0.834 59.057 58.200 0.038 0.000 0.999 301 S CB -0.596 62.458 63.200 -0.243 0.000 0.844 301 S HN 0.397 nan 8.310 nan 0.000 0.459 302 Y N 2.232 122.595 120.300 0.104 0.000 2.163 302 Y HA -0.140 4.409 4.550 -0.002 0.000 0.288 302 Y C 2.437 178.430 175.900 0.154 0.000 1.136 302 Y CA 1.039 59.202 58.100 0.105 0.000 1.147 302 Y CB -0.510 38.009 38.460 0.097 0.000 0.987 302 Y HN 0.014 nan 8.280 nan 0.000 0.509 303 V N 1.094 121.206 119.914 0.330 0.000 2.233 303 V HA -0.387 3.731 4.120 -0.002 0.000 0.247 303 V C 2.441 178.625 176.094 0.150 0.000 1.050 303 V CA 2.238 64.666 62.300 0.213 0.000 1.010 303 V CB -0.966 30.966 31.823 0.182 0.000 0.637 303 V HN 0.582 nan 8.190 nan 0.000 0.444 304 N N -0.206 118.612 118.700 0.196 0.000 2.096 304 N HA -0.285 4.454 4.740 -0.002 0.000 0.195 304 N C 1.934 177.497 175.510 0.089 0.000 1.017 304 N CA 2.419 55.572 53.050 0.172 0.000 0.870 304 N CB -0.323 38.354 38.487 0.316 0.000 1.024 304 N HN 0.504 nan 8.380 nan 0.000 0.434 305 F N 1.238 121.141 119.950 -0.078 0.000 2.128 305 F HA -0.065 4.460 4.527 -0.002 0.000 0.295 305 F C 2.476 178.174 175.800 -0.171 0.000 1.100 305 F CA 0.886 58.786 58.000 -0.166 0.000 1.260 305 F CB -0.527 38.285 39.000 -0.314 0.000 1.009 305 F HN -0.168 nan 8.300 nan 0.000 0.476 306 V N 0.907 120.836 119.914 0.025 0.000 2.282 306 V HA -0.377 3.742 4.120 -0.002 0.000 0.249 306 V C 2.370 178.399 176.094 -0.108 0.000 1.057 306 V CA 2.373 64.652 62.300 -0.035 0.000 1.032 306 V CB -0.651 31.192 31.823 0.035 0.000 0.645 306 V HN 0.294 nan 8.190 nan 0.000 0.447 307 K N -0.485 119.871 120.400 -0.073 0.000 2.113 307 K HA -0.213 4.106 4.320 -0.002 0.000 0.208 307 K C 2.475 179.000 176.600 -0.125 0.000 1.047 307 K CA 1.756 57.991 56.287 -0.088 0.000 0.928 307 K CB -0.332 32.143 32.500 -0.043 0.000 0.716 307 K HN 0.412 nan 8.250 nan 0.000 0.446 308 S N 0.769 116.363 115.700 -0.178 0.000 2.357 308 S HA -0.161 4.307 4.470 -0.002 0.000 0.221 308 S C 1.957 176.432 174.600 -0.208 0.000 1.031 308 S CA 1.226 59.302 58.200 -0.207 0.000 0.982 308 S CB -0.035 62.986 63.200 -0.299 0.000 0.853 308 S HN 0.387 nan 8.310 nan 0.000 0.458 309 E N 0.138 120.168 120.200 -0.283 0.000 2.274 309 E HA -0.110 4.238 4.350 -0.002 0.000 0.194 309 E C 2.044 178.612 176.600 -0.053 0.000 0.996 309 E CA 0.718 57.011 56.400 -0.180 0.000 0.840 309 E CB -0.212 29.362 29.700 -0.209 0.000 0.772 309 E HN 0.466 nan 8.360 nan 0.000 0.491 310 L N 0.561 121.719 121.223 -0.110 0.000 2.046 310 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 310 L C 1.987 178.893 176.870 0.059 0.000 1.077 310 L CA 1.531 56.322 54.840 -0.080 0.000 0.747 310 L CB -0.114 41.825 42.059 -0.200 0.000 0.896 310 L HN 0.231 nan 8.230 nan 0.000 0.432 311 M N -0.894 118.705 119.600 -0.001 0.000 2.561 311 M HA 0.061 4.539 4.480 -0.002 0.000 0.238 311 M C 1.146 177.518 176.300 0.119 0.000 1.131 311 M CA 0.396 55.724 55.300 0.046 0.000 1.046 311 M CB -1.016 31.575 32.600 -0.015 0.000 1.532 311 M HN 0.270 nan 8.290 nan 0.000 0.497 312 N N 1.053 119.839 118.700 0.143 0.000 2.463 312 N HA 0.002 4.741 4.740 -0.002 0.000 0.181 312 N C 0.628 176.227 175.510 0.148 0.000 1.078 312 N CA 0.177 53.303 53.050 0.127 0.000 0.902 312 N CB 0.044 38.591 38.487 0.101 0.000 0.970 312 N HN 0.444 nan 8.380 nan 0.000 0.451 313 N N 1.049 119.877 118.700 0.212 0.000 2.408 313 N HA 0.058 4.796 4.740 -0.002 0.000 0.260 313 N C 0.611 176.140 175.510 0.031 0.000 1.242 313 N CA -0.071 52.997 53.050 0.030 0.000 0.959 313 N CB 1.017 39.347 38.487 -0.261 0.000 1.201 313 N HN -0.071 nan 8.380 nan 0.000 0.511 314 K N 0.815 121.178 120.400 -0.062 0.000 2.217 314 K HA -0.022 4.297 4.320 -0.002 0.000 0.202 314 K C 1.709 178.289 176.600 -0.035 0.000 1.051 314 K CA 0.893 57.157 56.287 -0.038 0.000 0.952 314 K CB -0.058 32.396 32.500 -0.078 0.000 0.736 314 K HN 0.548 nan 8.250 nan 0.000 0.453 315 A N 0.689 123.404 122.820 -0.174 0.000 2.019 315 A HA -0.087 4.232 4.320 -0.002 0.000 0.219 315 A C 1.085 178.358 177.584 -0.518 0.000 1.164 315 A CA 1.119 52.928 52.037 -0.380 0.000 0.644 315 A CB -0.298 18.284 19.000 -0.696 0.000 0.805 315 A HN 0.257 nan 8.150 nan 0.000 0.449 316 F N -1.373 118.585 119.950 0.012 0.000 2.850 316 F HA 0.331 4.856 4.527 -0.002 0.000 0.329 316 F C 1.403 177.192 175.800 -0.018 0.000 1.182 316 F CA -0.389 57.605 58.000 -0.010 0.000 1.270 316 F CB 0.482 39.489 39.000 0.011 0.000 0.979 316 F HN -0.000 nan 8.300 nan 0.000 0.506 317 K N 0.335 120.791 120.400 0.093 0.000 2.062 317 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 317 K C 1.148 177.762 176.600 0.023 0.000 1.051 317 K CA 1.322 57.647 56.287 0.063 0.000 0.941 317 K CB 0.123 32.654 32.500 0.052 0.000 0.719 317 K HN 0.096 nan 8.250 nan 0.000 0.440 318 D N 0.598 120.979 120.400 -0.033 0.000 2.323 318 D HA -0.020 4.619 4.640 -0.002 0.000 0.209 318 D C 0.326 176.601 176.300 -0.042 0.000 0.973 318 D CA 0.557 54.521 54.000 -0.060 0.000 0.874 318 D CB 0.212 40.934 40.800 -0.131 0.000 0.930 318 D HN 0.142 nan 8.370 nan 0.000 0.521 319 E N 1.147 121.345 120.200 -0.003 0.000 2.397 319 E HA 0.217 4.565 4.350 -0.002 0.000 0.254 319 E C 0.261 176.859 176.600 -0.002 0.000 1.231 319 E CA -0.073 56.337 56.400 0.017 0.000 0.954 319 E CB 0.549 30.338 29.700 0.148 0.000 1.024 319 E HN 0.216 nan 8.360 nan 0.000 0.481 320 N N -0.870 117.788 118.700 -0.069 0.000 2.264 320 N HA 0.114 4.852 4.740 -0.002 0.000 0.288 320 N C 0.032 175.434 175.510 -0.180 0.000 1.094 320 N CA -0.637 52.361 53.050 -0.086 0.000 0.817 320 N CB 0.908 39.380 38.487 -0.026 0.000 1.604 320 N HN 0.311 nan 8.380 nan 0.000 0.473 321 L N 1.577 122.732 121.223 -0.113 0.000 2.042 321 L HA 0.097 4.436 4.340 -0.002 0.000 0.210 321 L C 2.034 178.818 176.870 -0.142 0.000 1.076 321 L CA 2.498 57.260 54.840 -0.130 0.000 0.749 321 L CB -0.943 41.070 42.059 -0.076 0.000 0.893 321 L HN 0.908 nan 8.230 nan 0.000 0.432 322 G N -0.765 107.984 108.800 -0.084 0.000 2.476 322 G HA2 -0.408 3.550 3.960 -0.002 0.000 0.218 322 G HA3 -0.408 3.550 3.960 -0.002 0.000 0.218 322 G C 1.554 176.343 174.900 -0.186 0.000 1.164 322 G CA 1.063 46.184 45.100 0.036 0.000 0.768 322 G HN 0.587 nan 8.290 nan 0.000 0.560 323 N N 0.024 118.187 118.700 -0.895 0.000 2.135 323 N HA -0.097 4.642 4.740 -0.002 0.000 0.186 323 N C 2.371 177.708 175.510 -0.289 0.000 1.027 323 N CA 1.329 53.924 53.050 -0.758 0.000 0.849 323 N CB -0.018 37.803 38.487 -1.109 0.000 1.002 323 N HN 0.180 nan 8.380 nan 0.000 0.425 324 V N 2.037 121.795 119.914 -0.260 0.000 2.469 324 V HA -0.207 3.912 4.120 -0.002 0.000 0.251 324 V C 2.365 178.382 176.094 -0.128 0.000 1.064 324 V CA 1.197 63.404 62.300 -0.154 0.000 1.066 324 V CB -0.516 31.167 31.823 -0.233 0.000 0.667 324 V HN 0.342 nan 8.190 nan 0.000 0.461 325 L N -0.569 120.579 121.223 -0.124 0.000 2.291 325 L HA -0.122 4.216 4.340 -0.002 0.000 0.214 325 L C 2.337 179.183 176.870 -0.040 0.000 1.120 325 L CA 1.223 56.017 54.840 -0.076 0.000 0.799 325 L CB -0.359 41.666 42.059 -0.056 0.000 0.925 325 L HN 0.410 nan 8.230 nan 0.000 0.446 326 Q N -0.979 118.800 119.800 -0.035 0.000 2.282 326 Q HA 0.049 4.388 4.340 -0.002 0.000 0.206 326 Q C 1.258 177.255 176.000 -0.006 0.000 0.878 326 Q CA 0.259 56.057 55.803 -0.008 0.000 0.944 326 Q CB 0.509 29.267 28.738 0.032 0.000 1.100 326 Q HN 0.416 nan 8.270 nan 0.000 0.509 327 S N -0.384 115.311 115.700 -0.009 0.000 2.677 327 S HA 0.290 4.758 4.470 -0.002 0.000 0.246 327 S C 1.081 175.704 174.600 0.038 0.000 1.005 327 S CA -0.006 58.205 58.200 0.019 0.000 1.062 327 S CB 0.058 63.273 63.200 0.025 0.000 0.778 327 S HN 0.411 nan 8.310 nan 0.000 0.461 328 G N 2.636 111.453 108.800 0.027 0.000 2.395 328 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.300 328 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.300 328 G C 0.077 175.014 174.900 0.062 0.000 0.998 328 G CA 0.619 45.743 45.100 0.040 0.000 1.046 328 G HN 0.995 nan 8.290 nan 0.000 0.513 329 I N -3.452 117.156 120.570 0.064 0.000 2.834 329 I HA 0.740 4.908 4.170 -0.002 0.000 0.305 329 I C 0.160 176.335 176.117 0.097 0.000 1.008 329 I CA -1.013 60.346 61.300 0.098 0.000 1.273 329 I CB 1.187 39.262 38.000 0.126 0.000 1.432 329 I HN -0.038 nan 8.210 nan 0.000 0.557 330 K N 5.418 125.893 120.400 0.126 0.000 2.307 330 K HA 0.593 4.911 4.320 -0.002 0.000 0.263 330 K C -1.073 175.576 176.600 0.081 0.000 0.973 330 K CA -0.498 55.847 56.287 0.096 0.000 0.846 330 K CB 2.138 34.669 32.500 0.050 0.000 1.100 330 K HN 0.542 nan 8.250 nan 0.000 0.438 331 I N 3.780 124.354 120.570 0.007 0.000 2.339 331 I HA 0.256 4.425 4.170 -0.002 0.000 0.290 331 I C -0.848 175.231 176.117 -0.063 0.000 0.994 331 I CA -0.953 60.369 61.300 0.037 0.000 1.191 331 I CB 0.633 38.642 38.000 0.015 0.000 1.343 331 I HN 0.436 nan 8.210 nan 0.000 0.458 332 Y N 4.132 124.490 120.300 0.097 0.000 2.331 332 Y HA 0.406 4.955 4.550 -0.002 0.000 0.338 332 Y C 0.864 176.823 175.900 0.099 0.000 0.976 332 Y CA -0.678 57.483 58.100 0.102 0.000 1.137 332 Y CB 1.799 40.280 38.460 0.036 0.000 1.172 332 Y HN 0.564 nan 8.280 nan 0.000 0.478 333 T N -2.062 112.625 114.554 0.222 0.000 2.905 333 T HA 0.364 4.713 4.350 -0.002 0.000 0.283 333 T C 0.287 175.092 174.700 0.174 0.000 1.031 333 T CA -0.988 61.239 62.100 0.212 0.000 1.002 333 T CB 1.149 70.197 68.868 0.301 0.000 1.200 333 T HN 0.591 nan 8.240 nan 0.000 0.560 334 N N -0.260 118.548 118.700 0.180 0.000 2.322 334 N HA 0.179 4.918 4.740 -0.002 0.000 0.194 334 N C 0.565 176.113 175.510 0.063 0.000 1.126 334 N CA -0.267 52.849 53.050 0.111 0.000 0.845 334 N CB -0.009 38.515 38.487 0.063 0.000 0.976 334 N HN 0.526 nan 8.380 nan 0.000 0.475 335 M N 1.562 121.152 119.600 -0.017 0.000 2.251 335 M HA -0.057 4.422 4.480 -0.002 0.000 0.343 335 M C -0.506 175.695 176.300 -0.164 0.000 1.245 335 M CA 0.755 55.867 55.300 -0.313 0.000 1.061 335 M CB 0.444 32.464 32.600 -0.967 0.000 1.723 335 M HN 0.051 nan 8.290 nan 0.000 0.449 336 D N 5.187 125.515 120.400 -0.119 0.000 2.359 336 D HA 0.092 4.731 4.640 -0.002 0.000 0.230 336 D C 0.617 176.877 176.300 -0.066 0.000 1.118 336 D CA -0.011 53.956 54.000 -0.056 0.000 0.844 336 D CB 1.090 41.881 40.800 -0.015 0.000 1.059 336 D HN 0.700 nan 8.370 nan 0.000 0.493 337 K N 3.222 123.597 120.400 -0.041 0.000 2.074 337 K HA -0.195 4.124 4.320 -0.002 0.000 0.209 337 K C 0.526 177.145 176.600 0.031 0.000 1.048 337 K CA 1.433 57.730 56.287 0.018 0.000 0.926 337 K CB 0.313 32.822 32.500 0.016 0.000 0.713 337 K HN 0.448 nan 8.250 nan 0.000 0.444 338 D N -0.002 120.400 120.400 0.002 0.000 2.091 338 D HA -0.107 4.532 4.640 -0.002 0.000 0.199 338 D C 2.052 178.329 176.300 -0.037 0.000 0.980 338 D CA 0.892 54.886 54.000 -0.009 0.000 0.831 338 D CB -0.372 40.427 40.800 -0.001 0.000 0.987 338 D HN -0.017 nan 8.370 nan 0.000 0.460 339 V N 1.007 120.887 119.914 -0.057 0.000 2.282 339 V HA -0.285 3.834 4.120 -0.002 0.000 0.249 339 V C 2.532 178.568 176.094 -0.097 0.000 1.057 339 V CA 1.744 63.977 62.300 -0.111 0.000 1.032 339 V CB -0.575 31.127 31.823 -0.201 0.000 0.645 339 V HN 0.133 nan 8.190 nan 0.000 0.447 340 Q N 0.471 120.227 119.800 -0.073 0.000 2.096 340 Q HA -0.219 4.119 4.340 -0.002 0.000 0.204 340 Q C 2.154 178.102 176.000 -0.087 0.000 0.982 340 Q CA 1.924 57.694 55.803 -0.056 0.000 0.850 340 Q CB -0.325 28.407 28.738 -0.009 0.000 0.901 340 Q HN 0.596 nan 8.270 nan 0.000 0.422 341 K N -1.051 119.291 120.400 -0.097 0.000 2.026 341 K HA -0.089 4.230 4.320 -0.002 0.000 0.208 341 K C 2.167 178.717 176.600 -0.085 0.000 1.048 341 K CA 1.669 57.880 56.287 -0.128 0.000 0.929 341 K CB -0.225 32.213 32.500 -0.103 0.000 0.713 341 K HN 0.249 nan 8.250 nan 0.000 0.439 342 T N 2.176 116.691 114.554 -0.065 0.000 2.652 342 T HA -0.173 4.175 4.350 -0.002 0.000 0.267 342 T C 1.738 176.414 174.700 -0.040 0.000 1.039 342 T CA 1.310 63.380 62.100 -0.051 0.000 1.153 342 T CB -0.311 68.522 68.868 -0.058 0.000 0.863 342 T HN 0.089 nan 8.240 nan 0.000 0.428 343 L N 1.064 122.255 121.223 -0.053 0.000 2.042 343 L HA -0.097 4.242 4.340 -0.002 0.000 0.210 343 L C 2.429 179.297 176.870 -0.004 0.000 1.076 343 L CA 1.896 56.716 54.840 -0.034 0.000 0.749 343 L CB -0.763 41.265 42.059 -0.051 0.000 0.893 343 L HN 0.145 nan 8.230 nan 0.000 0.432 344 Q N -0.906 118.879 119.800 -0.025 0.000 2.212 344 Q HA -0.097 4.242 4.340 -0.002 0.000 0.199 344 Q C 1.961 177.959 176.000 -0.003 0.000 0.950 344 Q CA 1.244 57.039 55.803 -0.012 0.000 0.863 344 Q CB -0.115 28.595 28.738 -0.046 0.000 0.944 344 Q HN 0.525 nan 8.270 nan 0.000 0.465 345 N N 0.910 119.596 118.700 -0.023 0.000 2.039 345 N HA -0.164 4.575 4.740 -0.002 0.000 0.193 345 N C 1.256 176.777 175.510 0.019 0.000 1.044 345 N CA 1.549 54.590 53.050 -0.016 0.000 0.847 345 N CB -0.610 37.859 38.487 -0.031 0.000 1.030 345 N HN 0.309 nan 8.380 nan 0.000 0.422 346 D N 0.437 120.862 120.400 0.042 0.000 2.182 346 D HA -0.095 4.543 4.640 -0.002 0.000 0.201 346 D C 1.761 178.183 176.300 0.203 0.000 0.986 346 D CA 0.522 54.584 54.000 0.103 0.000 0.847 346 D CB 0.181 41.051 40.800 0.117 0.000 0.942 346 D HN -0.014 nan 8.370 nan 0.000 0.467 347 V N 0.936 120.964 119.914 0.191 0.000 2.453 347 V HA -0.170 3.949 4.120 -0.002 0.000 0.247 347 V C 1.838 178.078 176.094 0.243 0.000 1.048 347 V CA 1.516 63.992 62.300 0.293 0.000 1.049 347 V CB -0.138 31.800 31.823 0.192 0.000 0.672 347 V HN 0.071 nan 8.190 nan 0.000 0.457 348 D N 0.140 120.599 120.400 0.097 0.000 2.137 348 D HA -0.048 4.590 4.640 -0.002 0.000 0.202 348 D C 1.546 177.844 176.300 -0.004 0.000 0.970 348 D CA 0.942 54.953 54.000 0.019 0.000 0.837 348 D CB -0.221 40.575 40.800 -0.007 0.000 0.981 348 D HN 0.404 nan 8.370 nan 0.000 0.475 349 N N 0.334 119.026 118.700 -0.014 0.000 2.230 349 N HA 0.109 4.848 4.740 -0.002 0.000 0.202 349 N C 0.870 176.282 175.510 -0.164 0.000 1.119 349 N CA -0.009 53.000 53.050 -0.069 0.000 0.851 349 N CB 0.754 39.204 38.487 -0.062 0.000 0.990 349 N HN -0.023 nan 8.380 nan 0.000 0.497 350 G N 0.468 109.122 108.800 -0.243 0.000 2.594 350 G HA2 0.206 4.164 3.960 -0.002 0.000 0.243 350 G HA3 0.206 4.164 3.960 -0.002 0.000 0.243 350 G C 0.705 175.090 174.900 -0.859 0.000 1.229 350 G CA -0.281 44.280 45.100 -0.898 0.000 0.843 350 G HN 0.208 nan 8.290 nan 0.000 0.578 351 S N -0.429 114.654 115.700 -1.029 0.000 2.568 351 S HA 0.123 4.592 4.470 -0.002 0.000 0.232 351 S C 0.700 174.917 174.600 -0.638 0.000 0.975 351 S CA -0.500 57.349 58.200 -0.585 0.000 0.949 351 S CB -0.195 62.781 63.200 -0.374 0.000 0.829 351 S HN 0.614 nan 8.310 nan 0.000 0.479 352 F N 0.501 120.120 119.950 -0.551 0.000 2.777 352 F HA 0.557 5.083 4.527 -0.002 0.000 0.291 352 F C -0.641 174.495 175.800 -1.107 0.000 1.187 352 F CA -1.450 56.057 58.000 -0.821 0.000 1.406 352 F CB -0.954 37.712 39.000 -0.556 0.000 0.982 352 F HN 0.019 nan 8.300 nan 0.000 0.509 353 Y N 0.650 120.752 120.300 -0.330 0.000 2.328 353 Y HA 0.331 4.880 4.550 -0.002 0.000 0.336 353 Y C 1.273 177.079 175.900 -0.157 0.000 0.960 353 Y CA -1.700 56.278 58.100 -0.204 0.000 1.134 353 Y CB 1.580 39.977 38.460 -0.105 0.000 1.166 353 Y HN 0.000 nan 8.280 nan 0.000 0.464 354 K N 2.293 122.756 120.400 0.104 0.000 2.057 354 K HA -0.182 4.136 4.320 -0.002 0.000 0.207 354 K C -0.133 176.553 176.600 0.143 0.000 1.049 354 K CA 2.016 58.414 56.287 0.184 0.000 0.931 354 K CB 0.198 32.917 32.500 0.364 0.000 0.714 354 K HN 0.977 nan 8.250 nan 0.000 0.440 355 N N -2.336 116.479 118.700 0.191 0.000 3.522 355 N HA 0.022 4.761 4.740 -0.002 0.000 0.328 355 N C -0.526 175.043 175.510 0.098 0.000 1.623 355 N CA -0.776 52.340 53.050 0.110 0.000 0.812 355 N CB 0.298 38.822 38.487 0.063 0.000 2.008 355 N HN -0.085 nan 8.380 nan 0.000 0.601 356 K N -1.804 118.628 120.400 0.053 0.000 2.404 356 K HA 0.292 4.611 4.320 -0.002 0.000 0.194 356 K C -0.421 176.205 176.600 0.043 0.000 1.023 356 K CA 0.541 56.836 56.287 0.013 0.000 1.094 356 K CB 0.112 32.609 32.500 -0.006 0.000 0.841 356 K HN 0.301 nan 8.250 nan 0.000 0.523 357 D N 1.132 121.609 120.400 0.129 0.000 2.349 357 D HA -0.022 4.617 4.640 -0.002 0.000 0.214 357 D C -0.250 176.216 176.300 0.277 0.000 1.063 357 D CA 0.315 54.427 54.000 0.187 0.000 0.847 357 D CB 0.319 41.231 40.800 0.187 0.000 0.933 357 D HN 0.355 nan 8.370 nan 0.000 0.513 358 Q N 0.927 120.853 119.800 0.211 0.000 2.293 358 Q HA 0.226 4.565 4.340 -0.002 0.000 0.251 358 Q C -0.555 175.383 176.000 -0.103 0.000 0.930 358 Q CA -0.100 55.626 55.803 -0.128 0.000 0.893 358 Q CB 0.675 29.391 28.738 -0.037 0.000 1.215 358 Q HN 0.072 nan 8.270 nan 0.000 0.425 359 Q N 1.491 121.180 119.800 -0.184 0.000 2.413 359 Q HA 0.657 4.996 4.340 -0.002 0.000 0.276 359 Q C -1.128 174.808 176.000 -0.107 0.000 1.099 359 Q CA -1.007 54.770 55.803 -0.043 0.000 0.814 359 Q CB 2.244 31.064 28.738 0.137 0.000 1.379 359 Q HN 0.501 nan 8.270 nan 0.000 0.436 360 V N -2.094 117.873 119.914 0.089 0.000 3.046 360 V HA 1.000 5.119 4.120 -0.002 0.000 0.316 360 V C -0.102 176.140 176.094 0.247 0.000 1.104 360 V CA -0.940 61.416 62.300 0.094 0.000 1.006 360 V CB 1.850 33.758 31.823 0.142 0.000 1.058 360 V HN 0.878 nan 8.190 nan 0.000 0.440 361 G N 0.062 109.003 108.800 0.234 0.000 2.733 361 G HA2 0.805 4.763 3.960 -0.002 0.000 0.289 361 G HA3 0.805 4.763 3.960 -0.002 0.000 0.289 361 G C -0.996 173.961 174.900 0.096 0.000 1.473 361 G CA -0.074 45.126 45.100 0.166 0.000 1.123 361 G HN 1.395 nan 8.290 nan 0.000 0.544 362 A N 1.852 124.700 122.820 0.048 0.000 2.374 362 A HA 0.931 5.249 4.320 -0.002 0.000 0.305 362 A C -0.221 177.372 177.584 0.015 0.000 1.053 362 A CA -0.630 51.431 52.037 0.039 0.000 0.726 362 A CB 1.839 20.851 19.000 0.019 0.000 1.229 362 A HN 0.727 nan 8.150 nan 0.000 0.431 363 T N 2.368 116.944 114.554 0.037 0.000 2.861 363 T HA 0.633 4.981 4.350 -0.002 0.000 0.287 363 T C -0.599 174.102 174.700 0.002 0.000 1.003 363 T CA -0.125 61.969 62.100 -0.010 0.000 0.977 363 T CB 0.964 69.831 68.868 -0.003 0.000 0.996 363 T HN 0.464 nan 8.240 nan 0.000 0.448 364 I N 3.814 124.356 120.570 -0.047 0.000 2.439 364 I HA 0.396 4.565 4.170 -0.002 0.000 0.283 364 I C -0.652 175.443 176.117 -0.037 0.000 1.023 364 I CA -0.730 60.543 61.300 -0.044 0.000 1.100 364 I CB 1.255 39.167 38.000 -0.146 0.000 1.238 364 I HN 0.327 nan 8.210 nan 0.000 0.445 365 L N 3.984 125.226 121.223 0.032 0.000 2.334 365 L HA 0.487 4.825 4.340 -0.002 0.000 0.270 365 L C 0.125 177.082 176.870 0.144 0.000 1.018 365 L CA -0.880 53.972 54.840 0.020 0.000 0.811 365 L CB 1.281 43.329 42.059 -0.018 0.000 1.271 365 L HN 0.487 nan 8.230 nan 0.000 0.443 366 D N 0.472 120.927 120.400 0.093 0.000 2.338 366 D HA 0.056 4.695 4.640 -0.002 0.000 0.255 366 D C 0.834 177.177 176.300 0.073 0.000 1.237 366 D CA 0.143 54.215 54.000 0.121 0.000 0.883 366 D CB 1.397 42.233 40.800 0.059 0.000 1.087 366 D HN 0.490 nan 8.370 nan 0.000 0.485 367 S N 4.017 119.783 115.700 0.110 0.000 2.368 367 S HA -0.246 4.222 4.470 -0.002 0.000 0.226 367 S C 1.662 176.297 174.600 0.058 0.000 1.044 367 S CA 1.409 59.674 58.200 0.108 0.000 1.062 367 S CB -0.008 63.295 63.200 0.171 0.000 0.931 367 S HN 0.590 nan 8.310 nan 0.000 0.440 368 K N 0.421 120.854 120.400 0.055 0.000 2.025 368 K HA -0.078 4.241 4.320 -0.002 0.000 0.207 368 K C 2.665 179.288 176.600 0.039 0.000 1.049 368 K CA 1.720 58.036 56.287 0.048 0.000 0.933 368 K CB -0.411 32.116 32.500 0.046 0.000 0.714 368 K HN 0.617 nan 8.250 nan 0.000 0.438 369 T N -3.631 110.945 114.554 0.037 0.000 3.031 369 T HA 0.173 4.522 4.350 -0.002 0.000 0.254 369 T C 1.576 176.290 174.700 0.025 0.000 1.060 369 T CA 0.713 62.850 62.100 0.062 0.000 1.135 369 T CB 0.430 69.348 68.868 0.083 0.000 0.896 369 T HN 0.347 nan 8.240 nan 0.000 0.472 370 G N 0.880 109.637 108.800 -0.071 0.000 2.175 370 G HA2 -0.047 3.911 3.960 -0.002 0.000 0.244 370 G HA3 -0.047 3.911 3.960 -0.002 0.000 0.244 370 G C 0.442 175.050 174.900 -0.487 0.000 0.982 370 G CA -0.054 44.931 45.100 -0.191 0.000 0.641 370 G HN 1.044 nan 8.290 nan 0.000 0.527 371 G N -0.159 108.318 108.800 -0.538 0.000 2.406 371 G HA2 0.557 4.515 3.960 -0.002 0.000 0.251 371 G HA3 0.557 4.515 3.960 -0.002 0.000 0.251 371 G C 0.194 174.874 174.900 -0.366 0.000 1.271 371 G CA -0.038 44.614 45.100 -0.747 0.000 0.859 371 G HN 1.066 nan 8.290 nan 0.000 0.540 372 L N 4.228 125.237 121.223 -0.355 0.000 2.485 372 L HA 0.208 4.547 4.340 -0.002 0.000 0.279 372 L C 1.058 177.925 176.870 -0.005 0.000 1.124 372 L CA 0.211 54.908 54.840 -0.239 0.000 0.888 372 L CB 0.943 42.714 42.059 -0.481 0.000 1.217 372 L HN 0.236 nan 8.230 nan 0.000 0.464 373 V N 4.769 124.680 119.914 -0.006 0.000 2.535 373 V HA 0.376 4.495 4.120 -0.002 0.000 0.246 373 V C 0.940 177.048 176.094 0.023 0.000 1.045 373 V CA 1.007 63.319 62.300 0.021 0.000 1.058 373 V CB -0.690 31.128 31.823 -0.008 0.000 0.689 373 V HN 0.937 nan 8.190 nan 0.000 0.461 374 A N -0.688 122.149 122.820 0.028 0.000 2.594 374 A HA 0.762 5.080 4.320 -0.002 0.000 0.296 374 A C -1.510 176.081 177.584 0.011 0.000 1.056 374 A CA -0.271 51.796 52.037 0.050 0.000 0.693 374 A CB 1.768 20.732 19.000 -0.061 0.000 1.278 374 A HN 0.149 nan 8.150 nan 0.000 0.408 375 I N 0.500 121.102 120.570 0.053 0.000 2.827 375 I HA 0.751 4.920 4.170 -0.002 0.000 0.298 375 I C -0.949 175.142 176.117 -0.042 0.000 1.235 375 I CA -0.202 61.066 61.300 -0.054 0.000 1.021 375 I CB 2.189 40.073 38.000 -0.194 0.000 1.259 375 I HN 0.770 nan 8.210 nan 0.000 0.427 376 S N 3.372 119.024 115.700 -0.080 0.000 2.614 376 S HA 0.580 5.049 4.470 -0.002 0.000 0.288 376 S C 0.367 174.854 174.600 -0.190 0.000 1.137 376 S CA 0.031 58.166 58.200 -0.109 0.000 0.992 376 S CB 1.548 64.730 63.200 -0.030 0.000 1.026 376 S HN 0.901 nan 8.310 nan 0.000 0.486 377 G N 2.229 110.752 108.800 -0.461 0.000 2.777 377 G HA2 0.540 4.499 3.960 -0.002 0.000 0.211 377 G HA3 0.540 4.499 3.960 -0.002 0.000 0.211 377 G C 0.721 175.498 174.900 -0.205 0.000 1.149 377 G CA 0.289 45.025 45.100 -0.605 0.000 0.785 377 G HN 1.321 nan 8.290 nan 0.000 0.536 378 G N -0.347 108.425 108.800 -0.047 0.000 2.324 378 G HA2 0.357 4.316 3.960 -0.002 0.000 0.293 378 G HA3 0.357 4.316 3.960 -0.002 0.000 0.293 378 G C -1.173 173.800 174.900 0.123 0.000 1.297 378 G CA -1.132 44.038 45.100 0.116 0.000 0.853 378 G HN 0.424 nan 8.290 nan 0.000 0.535 379 R N 0.530 121.066 120.500 0.059 0.000 2.340 379 R HA 0.449 4.787 4.340 -0.002 0.000 0.300 379 R C -0.898 175.420 176.300 0.029 0.000 1.069 379 R CA -0.004 56.093 56.100 -0.005 0.000 0.984 379 R CB 0.548 30.727 30.300 -0.202 0.000 1.003 379 R HN 0.509 nan 8.270 nan 0.000 0.459 380 D N 1.532 121.956 120.400 0.040 0.000 2.689 380 D HA -0.234 4.405 4.640 -0.002 0.000 0.237 380 D C -0.680 175.665 176.300 0.076 0.000 1.148 380 D CA 0.950 54.971 54.000 0.034 0.000 0.656 380 D CB -1.033 39.757 40.800 -0.017 0.000 1.050 380 D HN 0.577 nan 8.370 nan 0.000 0.426 381 F N 1.228 121.172 119.950 -0.009 0.000 2.533 381 F HA 0.118 4.643 4.527 -0.002 0.000 0.378 381 F C 0.687 176.493 175.800 0.011 0.000 1.070 381 F CA 0.010 58.015 58.000 0.008 0.000 1.172 381 F CB 0.460 39.476 39.000 0.027 0.000 1.085 381 F HN -0.287 nan 8.300 nan 0.000 0.552 382 K N 6.074 126.099 120.400 -0.626 0.000 2.156 382 K HA 0.087 4.405 4.320 -0.002 0.000 0.271 382 K C 0.699 176.724 176.600 -0.960 0.000 0.995 382 K CA -0.456 55.501 56.287 -0.549 0.000 0.890 382 K CB 1.373 33.697 32.500 -0.293 0.000 1.073 382 K HN 0.714 nan 8.250 nan 0.000 0.454 383 D N 1.898 121.971 120.400 -0.545 0.000 2.137 383 D HA -0.162 4.477 4.640 -0.002 0.000 0.193 383 D C 1.227 177.360 176.300 -0.278 0.000 0.993 383 D CA 1.788 55.576 54.000 -0.352 0.000 0.846 383 D CB 0.412 41.179 40.800 -0.055 0.000 0.990 383 D HN 0.200 nan 8.370 nan 0.000 0.448 384 V N 0.445 120.259 119.914 -0.166 0.000 3.052 384 V HA -0.069 4.050 4.120 -0.002 0.000 0.254 384 V C 2.678 178.704 176.094 -0.114 0.000 1.100 384 V CA 0.534 62.778 62.300 -0.093 0.000 1.112 384 V CB 0.201 31.994 31.823 -0.051 0.000 0.738 384 V HN 0.081 nan 8.190 nan 0.000 0.469 385 V N 0.718 120.530 119.914 -0.171 0.000 2.295 385 V HA -0.159 3.960 4.120 -0.002 0.000 0.246 385 V C 0.820 176.836 176.094 -0.128 0.000 1.049 385 V CA 1.595 63.811 62.300 -0.140 0.000 1.024 385 V CB -0.774 30.955 31.823 -0.157 0.000 0.648 385 V HN 0.636 nan 8.190 nan 0.000 0.447 386 N N -0.466 118.099 118.700 -0.225 0.000 2.405 386 N HA 0.501 5.240 4.740 -0.002 0.000 0.299 386 N C -0.435 175.140 175.510 0.108 0.000 1.075 386 N CA -0.821 52.176 53.050 -0.089 0.000 0.884 386 N CB 1.085 39.504 38.487 -0.113 0.000 1.194 386 N HN 0.018 nan 8.380 nan 0.000 0.491 387 R N 1.461 122.063 120.500 0.170 0.000 2.484 387 R HA 0.026 4.364 4.340 -0.002 0.000 0.293 387 R C -0.352 176.157 176.300 0.347 0.000 1.023 387 R CA -0.085 56.135 56.100 0.200 0.000 1.037 387 R CB -0.279 30.097 30.300 0.126 0.000 0.951 387 R HN 0.487 nan 8.270 nan 0.000 0.418 388 N N 3.163 122.054 118.700 0.319 0.000 2.421 388 N HA -0.050 4.689 4.740 -0.002 0.000 0.260 388 N C 0.092 175.609 175.510 0.011 0.000 1.173 388 N CA 0.210 53.322 53.050 0.103 0.000 0.960 388 N CB 0.879 39.377 38.487 0.019 0.000 1.273 388 N HN 0.473 nan 8.380 nan 0.000 0.497 389 Q N 2.645 122.464 119.800 0.032 0.000 2.437 389 Q HA 0.138 4.477 4.340 -0.002 0.000 0.210 389 Q C 1.503 177.543 176.000 0.067 0.000 0.972 389 Q CA 0.951 56.796 55.803 0.070 0.000 0.903 389 Q CB 0.053 28.895 28.738 0.173 0.000 0.967 389 Q HN 0.733 nan 8.270 nan 0.000 0.486 390 A N -0.820 122.001 122.820 0.001 0.000 2.067 390 A HA -0.062 4.256 4.320 -0.002 0.000 0.217 390 A C 1.888 179.501 177.584 0.050 0.000 1.156 390 A CA 1.551 53.604 52.037 0.026 0.000 0.683 390 A CB -0.183 18.793 19.000 -0.040 0.000 0.808 390 A HN 0.437 nan 8.150 nan 0.000 0.455 391 T N -3.866 110.701 114.554 0.022 0.000 3.040 391 T HA 0.224 4.573 4.350 -0.002 0.000 0.266 391 T C -0.288 174.385 174.700 -0.046 0.000 1.005 391 T CA -0.193 61.930 62.100 0.039 0.000 0.906 391 T CB 0.035 68.954 68.868 0.084 0.000 1.082 391 T HN 0.083 nan 8.240 nan 0.000 0.531 392 D N 3.230 123.548 120.400 -0.138 0.000 2.283 392 D HA 0.457 5.096 4.640 -0.002 0.000 0.248 392 D C -2.708 173.263 176.300 -0.547 0.000 1.072 392 D CA -1.922 51.907 54.000 -0.285 0.000 0.929 392 D CB 1.401 42.022 40.800 -0.299 0.000 1.182 392 D HN 0.133 nan 8.370 nan 0.000 0.433 393 P HA 0.236 nan 4.420 nan 0.000 0.280 393 P C -0.790 176.027 177.300 -0.805 0.000 1.244 393 P CA -0.054 62.758 63.100 -0.480 0.000 0.784 393 P CB 0.729 32.247 31.700 -0.304 0.000 0.913 394 H N 0.962 119.966 119.070 -0.110 0.000 2.865 394 H HA 0.390 4.945 4.556 -0.002 0.000 0.372 394 H C -2.509 172.935 175.328 0.193 0.000 1.173 394 H CA -2.391 53.608 56.048 -0.082 0.000 1.147 394 H CB 0.928 30.376 29.762 -0.523 0.000 1.805 394 H HN 0.159 nan 8.280 nan 0.000 0.553 395 P HA -0.062 nan 4.420 nan 0.000 0.265 395 P C 0.975 178.592 177.300 0.527 0.000 1.187 395 P CA 0.535 63.815 63.100 0.299 0.000 0.766 395 P CB 0.653 32.499 31.700 0.243 0.000 0.820 396 T N -0.667 114.035 114.554 0.247 0.000 3.022 396 T HA 0.349 4.697 4.350 -0.002 0.000 0.250 396 T C 1.098 175.749 174.700 -0.081 0.000 1.060 396 T CA 0.394 62.434 62.100 -0.100 0.000 1.013 396 T CB -0.680 68.067 68.868 -0.202 0.000 0.982 396 T HN 0.630 nan 8.240 nan 0.000 0.508 397 G N 2.204 111.073 108.800 0.115 0.000 2.566 397 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.280 397 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.280 397 G C 0.780 175.698 174.900 0.030 0.000 1.225 397 G CA 0.409 45.570 45.100 0.101 0.000 0.966 397 G HN 1.103 nan 8.290 nan 0.000 0.560 398 S N -0.051 115.660 115.700 0.018 0.000 2.754 398 S HA 0.333 4.801 4.470 -0.002 0.000 0.223 398 S C 1.897 176.484 174.600 -0.021 0.000 0.951 398 S CA 1.083 59.284 58.200 0.001 0.000 0.954 398 S CB 0.515 63.715 63.200 -0.000 0.000 0.780 398 S HN 0.770 nan 8.310 nan 0.000 0.509 399 S N 1.831 117.497 115.700 -0.058 0.000 2.423 399 S HA 0.164 4.632 4.470 -0.002 0.000 0.231 399 S C 1.376 176.022 174.600 0.077 0.000 1.014 399 S CA 0.687 58.867 58.200 -0.033 0.000 0.965 399 S CB -0.271 62.777 63.200 -0.253 0.000 0.785 399 S HN 0.552 nan 8.310 nan 0.000 0.495 400 L N 0.734 121.986 121.223 0.049 0.000 2.592 400 L HA 0.165 4.503 4.340 -0.002 0.000 0.227 400 L C 1.854 178.719 176.870 -0.009 0.000 1.127 400 L CA 0.222 55.134 54.840 0.121 0.000 0.884 400 L CB -0.201 41.969 42.059 0.185 0.000 1.065 400 L HN 0.196 nan 8.230 nan 0.000 0.457 401 K N 0.798 121.169 120.400 -0.049 0.000 2.063 401 K HA -0.162 4.157 4.320 -0.002 0.000 0.208 401 K C -0.547 176.005 176.600 -0.080 0.000 1.048 401 K CA 1.354 57.619 56.287 -0.036 0.000 0.928 401 K CB -0.980 31.570 32.500 0.084 0.000 0.713 401 K HN 0.235 nan 8.250 nan 0.000 0.442 402 P HA -0.155 nan 4.420 nan 0.000 0.221 402 P C 0.561 177.587 177.300 -0.456 0.000 1.145 402 P CA 1.334 64.158 63.100 -0.460 0.000 0.795 402 P CB 0.023 31.187 31.700 -0.894 0.000 0.775 403 F N -2.952 116.999 119.950 0.001 0.000 2.717 403 F HA 0.233 4.758 4.527 -0.002 0.000 0.297 403 F C 1.824 177.677 175.800 0.088 0.000 1.113 403 F CA 0.081 58.153 58.000 0.120 0.000 1.319 403 F CB 0.007 39.012 39.000 0.007 0.000 1.097 403 F HN -0.247 nan 8.300 nan 0.000 0.595 404 L N -1.260 120.021 121.223 0.098 0.000 2.781 404 L HA 0.418 4.757 4.340 -0.002 0.000 0.245 404 L C 1.570 178.433 176.870 -0.012 0.000 1.118 404 L CA 0.413 55.281 54.840 0.047 0.000 0.918 404 L CB 0.296 42.335 42.059 -0.034 0.000 1.246 404 L HN 0.113 nan 8.230 nan 0.000 0.526 405 A N -1.069 121.657 122.820 -0.157 0.000 1.878 405 A HA 0.127 4.445 4.320 -0.002 0.000 0.188 405 A C 1.479 178.813 177.584 -0.417 0.000 2.104 405 A CA 0.075 51.928 52.037 -0.308 0.000 1.140 405 A CB -0.519 18.159 19.000 -0.536 0.000 1.057 405 A HN 0.106 nan 8.150 nan 0.000 0.646 406 Y N 1.193 121.399 120.300 -0.157 0.000 2.263 406 Y HA 0.066 4.614 4.550 -0.003 0.000 0.292 406 Y C 2.707 178.437 175.900 -0.285 0.000 1.130 406 Y CA 0.814 58.814 58.100 -0.166 0.000 1.179 406 Y CB -0.938 37.474 38.460 -0.081 0.000 0.998 406 Y HN 0.376 nan 8.280 nan 0.000 0.532 407 G N 1.421 110.086 108.800 -0.225 0.000 2.511 407 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.216 407 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.216 407 G C -0.454 173.878 174.900 -0.947 0.000 1.218 407 G CA 1.118 45.928 45.100 -0.483 0.000 0.788 407 G HN 0.271 nan 8.290 nan 0.000 0.560 408 P HA -0.060 nan 4.420 nan 0.000 0.219 408 P C 1.835 178.776 177.300 -0.597 0.000 1.146 408 P CA 1.898 64.430 63.100 -0.947 0.000 0.808 408 P CB -0.116 31.231 31.700 -0.589 0.000 0.779 409 A N -0.143 122.312 122.820 -0.608 0.000 1.929 409 A HA -0.067 4.251 4.320 -0.002 0.000 0.216 409 A C 2.301 179.495 177.584 -0.650 0.000 1.176 409 A CA 0.949 52.482 52.037 -0.840 0.000 0.628 409 A CB -1.304 16.990 19.000 -1.177 0.000 0.816 409 A HN 0.104 nan 8.150 nan 0.000 0.444 410 I N -0.625 119.757 120.570 -0.314 0.000 2.439 410 I HA -0.171 3.998 4.170 -0.002 0.000 0.251 410 I C 2.480 178.618 176.117 0.034 0.000 1.139 410 I CA 1.606 62.881 61.300 -0.041 0.000 1.438 410 I CB -0.176 37.866 38.000 0.070 0.000 1.085 410 I HN 0.463 nan 8.210 nan 0.000 0.427 411 E N 1.633 121.766 120.200 -0.112 0.000 2.028 411 E HA -0.176 4.173 4.350 -0.002 0.000 0.190 411 E C 1.894 178.510 176.600 0.026 0.000 0.984 411 E CA 1.515 57.902 56.400 -0.021 0.000 0.800 411 E CB -0.005 29.658 29.700 -0.063 0.000 0.758 411 E HN 0.257 nan 8.360 nan 0.000 0.448 412 N N -0.329 118.302 118.700 -0.116 0.000 2.376 412 N HA 0.008 4.746 4.740 -0.002 0.000 0.177 412 N C 0.981 176.434 175.510 -0.096 0.000 1.024 412 N CA 1.293 54.285 53.050 -0.096 0.000 0.893 412 N CB 0.211 38.608 38.487 -0.149 0.000 0.980 412 N HN 0.453 nan 8.380 nan 0.000 0.439 413 M N -1.442 118.054 119.600 -0.173 0.000 2.603 413 M HA 0.358 4.836 4.480 -0.002 0.000 0.380 413 M C -0.727 175.592 176.300 0.032 0.000 1.158 413 M CA -0.146 55.094 55.300 -0.099 0.000 0.921 413 M CB 0.255 32.750 32.600 -0.175 0.000 1.417 413 M HN -0.258 nan 8.290 nan 0.000 0.523 414 K N 1.246 121.678 120.400 0.053 0.000 3.311 414 K HA -0.158 4.160 4.320 -0.002 0.000 0.270 414 K C -1.123 175.646 176.600 0.282 0.000 0.927 414 K CA 0.594 56.964 56.287 0.138 0.000 0.706 414 K CB -1.324 31.199 32.500 0.038 0.000 1.418 414 K HN 0.463 nan 8.250 nan 0.000 0.459 415 W N 0.725 122.063 121.300 0.063 0.000 2.137 415 W HA 0.343 5.002 4.660 -0.001 0.000 0.344 415 W C 0.990 177.575 176.519 0.110 0.000 1.286 415 W CA -0.758 56.646 57.345 0.098 0.000 1.240 415 W CB 0.146 29.596 29.460 -0.016 0.000 1.141 415 W HN 0.349 nan 8.180 nan 0.000 0.579 416 A N 1.269 124.289 122.820 0.333 0.000 2.286 416 A HA 0.384 4.703 4.320 -0.002 0.000 0.286 416 A C 1.363 179.072 177.584 0.208 0.000 1.097 416 A CA 0.285 52.443 52.037 0.202 0.000 0.821 416 A CB 0.292 19.356 19.000 0.107 0.000 1.076 416 A HN 0.733 nan 8.150 nan 0.000 0.490 417 T N -0.718 113.921 114.554 0.142 0.000 2.833 417 T HA -0.163 4.185 4.350 -0.002 0.000 0.269 417 T C 0.907 175.674 174.700 0.112 0.000 1.054 417 T CA 1.471 63.645 62.100 0.124 0.000 1.135 417 T CB -0.494 68.412 68.868 0.064 0.000 0.869 417 T HN 0.774 nan 8.240 nan 0.000 0.466 418 N N 0.805 119.543 118.700 0.063 0.000 2.346 418 N HA -0.014 4.724 4.740 -0.002 0.000 0.225 418 N C 0.043 175.566 175.510 0.022 0.000 1.144 418 N CA -0.384 52.687 53.050 0.035 0.000 0.837 418 N CB -1.135 37.340 38.487 -0.019 0.000 1.069 418 N HN 0.707 nan 8.380 nan 0.000 0.487 419 H N 0.806 119.841 119.070 -0.058 0.000 2.972 419 H HA 0.308 4.863 4.556 -0.002 0.000 0.343 419 H C -0.247 174.972 175.328 -0.182 0.000 1.054 419 H CA 0.132 56.065 56.048 -0.193 0.000 1.412 419 H CB 0.719 30.286 29.762 -0.324 0.000 1.385 419 H HN 0.350 nan 8.280 nan 0.000 0.600 420 A N 6.517 129.090 122.820 -0.411 0.000 2.288 420 A HA 0.512 4.830 4.320 -0.002 0.000 0.320 420 A C -0.653 176.882 177.584 -0.081 0.000 1.217 420 A CA -0.705 51.230 52.037 -0.170 0.000 0.840 420 A CB 0.448 19.330 19.000 -0.196 0.000 1.179 420 A HN 0.708 nan 8.150 nan 0.000 0.504 421 I N 1.359 121.948 120.570 0.031 0.000 2.569 421 I HA 0.277 4.445 4.170 -0.002 0.000 0.296 421 I C -0.329 175.800 176.117 0.021 0.000 1.028 421 I CA -0.849 60.479 61.300 0.047 0.000 1.082 421 I CB 2.236 40.306 38.000 0.118 0.000 1.264 421 I HN 0.747 nan 8.210 nan 0.000 0.429 422 Q N 4.457 124.257 119.800 -0.000 0.000 2.337 422 Q HA 0.162 4.501 4.340 -0.002 0.000 0.255 422 Q C -0.812 175.175 176.000 -0.023 0.000 0.997 422 Q CA 0.070 55.867 55.803 -0.009 0.000 0.925 422 Q CB 0.685 29.418 28.738 -0.008 0.000 1.212 422 Q HN 0.453 nan 8.270 nan 0.000 0.436 423 D N 3.115 123.506 120.400 -0.016 0.000 2.387 423 D HA 0.368 5.007 4.640 -0.002 0.000 0.251 423 D C -0.600 175.687 176.300 -0.022 0.000 1.141 423 D CA -0.058 53.925 54.000 -0.029 0.000 0.987 423 D CB 0.817 41.596 40.800 -0.035 0.000 1.116 423 D HN 0.686 nan 8.370 nan 0.000 0.491 424 E N -1.135 119.058 120.200 -0.012 0.000 2.456 424 E HA 0.256 4.604 4.350 -0.002 0.000 0.278 424 E C 0.200 176.817 176.600 0.028 0.000 1.034 424 E CA -0.533 55.879 56.400 0.019 0.000 0.846 424 E CB 1.249 30.992 29.700 0.072 0.000 1.460 424 E HN 0.319 nan 8.360 nan 0.000 0.463 425 S N -0.800 114.921 115.700 0.035 0.000 2.404 425 S HA 0.132 4.601 4.470 -0.002 0.000 0.223 425 S C 0.779 175.428 174.600 0.082 0.000 1.040 425 S CA 0.102 58.320 58.200 0.031 0.000 0.957 425 S CB 0.142 63.345 63.200 0.005 0.000 0.826 425 S HN 0.259 nan 8.310 nan 0.000 0.491 426 S N -0.465 115.304 115.700 0.115 0.000 2.715 426 S HA 0.777 5.245 4.470 -0.002 0.000 0.307 426 S C -1.392 173.382 174.600 0.289 0.000 1.119 426 S CA -0.708 57.589 58.200 0.162 0.000 0.937 426 S CB 1.471 64.736 63.200 0.107 0.000 1.150 426 S HN 0.520 nan 8.310 nan 0.000 0.521 427 Y N 0.159 120.539 120.300 0.133 0.000 2.457 427 Y HA 0.236 4.784 4.550 -0.003 0.000 0.322 427 Y C -1.828 174.198 175.900 0.211 0.000 1.218 427 Y CA -0.724 57.468 58.100 0.153 0.000 1.116 427 Y CB 1.023 39.577 38.460 0.156 0.000 1.335 427 Y HN 0.466 nan 8.280 nan 0.000 0.452 428 Q N 4.479 123.992 119.800 -0.478 0.000 2.257 428 Q HA 0.628 4.967 4.340 -0.002 0.000 0.255 428 Q C -1.317 174.507 176.000 -0.294 0.000 0.920 428 Q CA -0.681 54.971 55.803 -0.250 0.000 0.927 428 Q CB 2.348 30.975 28.738 -0.184 0.000 1.229 428 Q HN 0.477 nan 8.270 nan 0.000 0.433 429 V N 3.365 123.321 119.914 0.068 0.000 2.509 429 V HA 0.214 4.333 4.120 -0.002 0.000 0.289 429 V C -0.670 175.537 176.094 0.190 0.000 1.026 429 V CA -0.763 61.617 62.300 0.134 0.000 0.872 429 V CB 1.354 33.306 31.823 0.214 0.000 1.017 429 V HN 0.825 nan 8.190 nan 0.000 0.436 430 D N 3.426 123.888 120.400 0.104 0.000 3.496 430 D HA -0.157 4.481 4.640 -0.002 0.000 0.238 430 D C 1.318 177.657 176.300 0.065 0.000 1.707 430 D CA 1.595 55.648 54.000 0.090 0.000 1.150 430 D CB -0.765 40.109 40.800 0.123 0.000 0.759 430 D HN 0.907 nan 8.370 nan 0.000 0.936 431 G N -0.737 108.096 108.800 0.055 0.000 3.474 431 G HA2 0.440 4.399 3.960 -0.002 0.000 0.269 431 G HA3 0.440 4.399 3.960 -0.002 0.000 0.269 431 G C -0.527 174.382 174.900 0.014 0.000 1.339 431 G CA 0.521 45.638 45.100 0.029 0.000 1.258 431 G HN 0.275 nan 8.290 nan 0.000 0.560 432 S N -0.727 114.989 115.700 0.026 0.000 2.548 432 S HA 0.563 5.031 4.470 -0.002 0.000 0.276 432 S C -0.314 174.240 174.600 -0.078 0.000 1.129 432 S CA -0.573 57.590 58.200 -0.063 0.000 0.931 432 S CB 2.100 65.248 63.200 -0.087 0.000 1.068 432 S HN 0.143 nan 8.310 nan 0.000 0.480 433 T N 2.685 117.125 114.554 -0.191 0.000 2.907 433 T HA 0.682 5.030 4.350 -0.002 0.000 0.284 433 T C -0.987 173.538 174.700 -0.292 0.000 1.004 433 T CA -0.180 61.860 62.100 -0.099 0.000 1.063 433 T CB 0.203 69.041 68.868 -0.049 0.000 0.992 433 T HN 0.380 nan 8.240 nan 0.000 0.483 434 F N 1.791 121.806 119.950 0.108 0.000 2.565 434 F HA 0.622 5.148 4.527 -0.003 0.000 0.313 434 F C 0.545 176.434 175.800 0.147 0.000 1.091 434 F CA -1.121 56.960 58.000 0.136 0.000 0.915 434 F CB 1.945 41.050 39.000 0.175 0.000 1.208 434 F HN 0.424 nan 8.300 nan 0.000 0.453 435 R N 0.808 121.479 120.500 0.286 0.000 2.888 435 R HA 0.587 4.925 4.340 -0.002 0.000 0.264 435 R C -1.265 175.169 176.300 0.224 0.000 1.045 435 R CA -1.343 54.884 56.100 0.211 0.000 0.962 435 R CB 0.866 31.237 30.300 0.118 0.000 1.210 435 R HN 0.340 nan 8.270 nan 0.000 0.479 436 N N 0.564 119.381 118.700 0.196 0.000 2.444 436 N HA -0.037 4.702 4.740 -0.002 0.000 0.255 436 N C 0.301 175.959 175.510 0.248 0.000 1.255 436 N CA -0.195 53.003 53.050 0.246 0.000 0.933 436 N CB 0.200 38.839 38.487 0.254 0.000 1.143 436 N HN 0.638 nan 8.380 nan 0.000 0.453 437 Y N 1.058 121.473 120.300 0.191 0.000 2.224 437 Y HA -0.187 4.362 4.550 -0.003 0.000 0.289 437 Y C 1.622 177.610 175.900 0.147 0.000 1.146 437 Y CA 1.773 59.971 58.100 0.164 0.000 1.182 437 Y CB 0.038 38.599 38.460 0.169 0.000 0.983 437 Y HN 0.622 nan 8.280 nan 0.000 0.524 438 D N -2.227 118.305 120.400 0.220 0.000 2.349 438 D HA -0.077 4.562 4.640 -0.002 0.000 0.224 438 D C 1.062 177.372 176.300 0.017 0.000 1.029 438 D CA 1.172 55.234 54.000 0.104 0.000 0.879 438 D CB -0.299 40.650 40.800 0.249 0.000 0.906 438 D HN 0.360 nan 8.370 nan 0.000 0.528 439 T N -1.113 113.453 114.554 0.021 0.000 7.578 439 T HA -0.158 4.191 4.350 -0.002 0.000 0.299 439 T C 0.452 175.137 174.700 -0.025 0.000 2.097 439 T CA 1.182 63.277 62.100 -0.009 0.000 3.248 439 T CB -0.545 68.291 68.868 -0.052 0.000 2.014 439 T HN 0.219 nan 8.240 nan 0.000 1.198 440 K N 1.120 121.486 120.400 -0.058 0.000 2.209 440 K HA 0.695 5.013 4.320 -0.002 0.000 0.238 440 K C 0.149 176.624 176.600 -0.208 0.000 1.028 440 K CA -0.312 55.868 56.287 -0.179 0.000 0.935 440 K CB 1.478 33.777 32.500 -0.334 0.000 1.162 440 K HN 0.218 nan 8.250 nan 0.000 0.485 441 S N -0.206 115.331 115.700 -0.271 0.000 2.473 441 S HA 0.332 4.801 4.470 -0.002 0.000 0.307 441 S C -0.486 173.900 174.600 -0.357 0.000 1.094 441 S CA -0.509 57.565 58.200 -0.210 0.000 1.070 441 S CB 0.370 63.512 63.200 -0.096 0.000 1.019 441 S HN 0.532 nan 8.310 nan 0.000 0.480 442 H N 3.147 122.067 119.070 -0.249 0.000 2.505 442 H HA 0.424 4.978 4.556 -0.003 0.000 0.286 442 H C 1.518 176.769 175.328 -0.128 0.000 1.072 442 H CA 0.442 56.356 56.048 -0.223 0.000 1.141 442 H CB 0.139 29.636 29.762 -0.442 0.000 1.550 442 H HN 1.012 nan 8.280 nan 0.000 0.547 443 G N 0.432 109.222 108.800 -0.017 0.000 2.574 443 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.286 443 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.286 443 G C 0.155 175.055 174.900 0.001 0.000 1.212 443 G CA 0.147 45.241 45.100 -0.010 0.000 0.979 443 G HN 0.379 nan 8.290 nan 0.000 0.557 444 T N 1.435 115.989 114.554 0.001 0.000 2.832 444 T HA 0.536 4.885 4.350 -0.002 0.000 0.296 444 T C 0.315 175.026 174.700 0.017 0.000 0.968 444 T CA 0.457 62.557 62.100 0.000 0.000 1.107 444 T CB 1.053 69.912 68.868 -0.016 0.000 0.916 444 T HN 1.687 nan 8.240 nan 0.000 0.517 445 V N 0.709 120.643 119.914 0.033 0.000 2.888 445 V HA 0.759 4.878 4.120 -0.002 0.000 0.309 445 V C 0.088 176.218 176.094 0.059 0.000 1.114 445 V CA -1.380 60.958 62.300 0.064 0.000 0.940 445 V CB 1.718 33.623 31.823 0.137 0.000 1.021 445 V HN 0.895 nan 8.190 nan 0.000 0.426 446 S N 3.582 119.312 115.700 0.049 0.000 2.549 446 S HA 0.351 4.819 4.470 -0.002 0.000 0.279 446 S C 1.185 175.820 174.600 0.060 0.000 1.321 446 S CA 0.005 58.239 58.200 0.057 0.000 1.054 446 S CB 0.704 63.947 63.200 0.070 0.000 0.899 446 S HN 1.447 nan 8.310 nan 0.000 0.497 447 I N 0.392 121.009 120.570 0.078 0.000 2.700 447 I HA -0.065 4.104 4.170 -0.002 0.000 0.261 447 I C 1.959 177.972 176.117 -0.173 0.000 1.219 447 I CA 1.033 62.324 61.300 -0.015 0.000 1.463 447 I CB -0.590 37.476 38.000 0.110 0.000 1.092 447 I HN 0.831 nan 8.210 nan 0.000 0.452 448 Y N 2.507 122.714 120.300 -0.156 0.000 2.165 448 Y HA -0.279 4.270 4.550 -0.003 0.000 0.286 448 Y C 2.103 177.864 175.900 -0.232 0.000 1.155 448 Y CA 2.051 60.043 58.100 -0.179 0.000 1.164 448 Y CB -0.153 38.244 38.460 -0.106 0.000 0.978 448 Y HN 0.199 nan 8.280 nan 0.000 0.513 449 D N 0.213 120.430 120.400 -0.305 0.000 2.137 449 D HA -0.078 4.561 4.640 -0.002 0.000 0.202 449 D C 2.287 178.241 176.300 -0.577 0.000 0.970 449 D CA 1.234 54.957 54.000 -0.463 0.000 0.837 449 D CB -0.500 40.166 40.800 -0.223 0.000 0.981 449 D HN 0.479 nan 8.370 nan 0.000 0.475 450 A N 0.750 123.340 122.820 -0.384 0.000 2.076 450 A HA -0.157 4.161 4.320 -0.002 0.000 0.220 450 A C 2.070 179.340 177.584 -0.523 0.000 1.160 450 A CA 1.017 52.832 52.037 -0.370 0.000 0.653 450 A CB -0.346 18.676 19.000 0.037 0.000 0.801 450 A HN 0.215 nan 8.150 nan 0.000 0.455 451 L N 0.100 120.941 121.223 -0.636 0.000 2.189 451 L HA 0.072 4.411 4.340 -0.002 0.000 0.199 451 L C 2.446 179.021 176.870 -0.492 0.000 1.074 451 L CA 1.831 56.316 54.840 -0.591 0.000 0.783 451 L CB -0.557 41.079 42.059 -0.705 0.000 0.955 451 L HN 0.515 nan 8.230 nan 0.000 0.460 452 R N -0.658 119.501 120.500 -0.568 0.000 2.285 452 R HA -0.094 4.245 4.340 -0.002 0.000 0.213 452 R C 1.103 177.124 176.300 -0.465 0.000 1.068 452 R CA 1.481 57.273 56.100 -0.513 0.000 1.004 452 R CB -0.370 29.555 30.300 -0.624 0.000 0.873 452 R HN 0.547 nan 8.270 nan 0.000 0.467 453 Q N -0.036 119.411 119.800 -0.589 0.000 2.164 453 Q HA 0.159 4.497 4.340 -0.002 0.000 0.226 453 Q C -0.370 175.293 176.000 -0.562 0.000 0.813 453 Q CA -0.082 55.376 55.803 -0.576 0.000 0.978 453 Q CB 1.355 29.623 28.738 -0.783 0.000 1.149 453 Q HN 0.270 nan 8.270 nan 0.000 0.489 454 S N 1.128 116.519 115.700 -0.515 0.000 3.791 454 S HA -0.132 4.336 4.470 -0.002 0.000 0.393 454 S C -0.365 174.188 174.600 -0.079 0.000 0.936 454 S CA -0.164 57.891 58.200 -0.241 0.000 1.234 454 S CB -1.084 62.035 63.200 -0.136 0.000 0.891 454 S HN 0.317 nan 8.310 nan 0.000 0.519 455 F N 1.596 121.527 119.950 -0.032 0.000 2.471 455 F HA 0.365 4.890 4.527 -0.002 0.000 0.353 455 F C 1.663 177.502 175.800 0.066 0.000 1.113 455 F CA -1.043 56.960 58.000 0.005 0.000 1.262 455 F CB 0.364 39.322 39.000 -0.071 0.000 1.146 455 F HN 0.163 nan 8.300 nan 0.000 0.578 456 N N 1.466 120.343 118.700 0.295 0.000 2.387 456 N HA -0.012 4.727 4.740 -0.002 0.000 0.176 456 N C 1.973 177.557 175.510 0.124 0.000 1.022 456 N CA 0.624 53.787 53.050 0.188 0.000 0.883 456 N CB 0.026 38.638 38.487 0.210 0.000 1.019 456 N HN 0.358 nan 8.380 nan 0.000 0.435 457 I N 1.691 122.334 120.570 0.122 0.000 2.142 457 I HA -0.124 4.045 4.170 -0.002 0.000 0.240 457 I C -0.699 175.380 176.117 -0.064 0.000 1.078 457 I CA 1.351 62.646 61.300 -0.010 0.000 1.343 457 I CB -2.383 35.586 38.000 -0.051 0.000 1.046 457 I HN 0.007 nan 8.210 nan 0.000 0.405 458 P HA -0.114 nan 4.420 nan 0.000 0.216 458 P C 1.641 178.994 177.300 0.089 0.000 1.150 458 P CA 1.973 65.138 63.100 0.109 0.000 0.837 458 P CB 0.001 31.859 31.700 0.263 0.000 0.786 459 A N -0.994 121.871 122.820 0.075 0.000 1.968 459 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 459 A C 2.185 179.697 177.584 -0.119 0.000 1.169 459 A CA 1.097 53.027 52.037 -0.178 0.000 0.638 459 A CB -1.480 17.481 19.000 -0.066 0.000 0.812 459 A HN 0.110 nan 8.150 nan 0.000 0.446 460 L N -0.546 120.659 121.223 -0.030 0.000 2.027 460 L HA -0.177 4.161 4.340 -0.002 0.000 0.206 460 L C 2.536 179.510 176.870 0.173 0.000 1.074 460 L CA 1.199 56.092 54.840 0.089 0.000 0.745 460 L CB -0.452 41.637 42.059 0.049 0.000 0.898 460 L HN 0.256 nan 8.230 nan 0.000 0.433 461 K N 0.513 120.916 120.400 0.005 0.000 2.001 461 K HA -0.203 4.116 4.320 -0.002 0.000 0.214 461 K C 2.184 178.824 176.600 0.067 0.000 1.050 461 K CA 1.772 58.068 56.287 0.016 0.000 0.934 461 K CB -0.866 31.606 32.500 -0.047 0.000 0.718 461 K HN 0.279 nan 8.250 nan 0.000 0.443 462 A N 0.961 123.809 122.820 0.046 0.000 1.892 462 A HA -0.214 4.104 4.320 -0.002 0.000 0.218 462 A C 2.140 179.661 177.584 -0.105 0.000 1.188 462 A CA 1.918 53.966 52.037 0.018 0.000 0.631 462 A CB -1.156 17.728 19.000 -0.193 0.000 0.822 462 A HN 0.621 nan 8.150 nan 0.000 0.447 463 W N 0.623 121.767 121.300 -0.260 0.000 2.342 463 W HA -0.202 4.457 4.660 -0.002 0.000 0.297 463 W C 2.109 178.534 176.519 -0.157 0.000 1.213 463 W CA 1.980 59.183 57.345 -0.236 0.000 1.251 463 W CB -0.307 29.025 29.460 -0.213 0.000 1.136 463 W HN 0.468 nan 8.180 nan 0.000 0.526 464 Q N -0.243 119.367 119.800 -0.317 0.000 2.172 464 Q HA -0.122 4.217 4.340 -0.002 0.000 0.200 464 Q C 2.274 178.089 176.000 -0.310 0.000 0.964 464 Q CA 1.754 57.262 55.803 -0.492 0.000 0.855 464 Q CB -0.251 28.379 28.738 -0.180 0.000 0.918 464 Q HN 0.213 nan 8.270 nan 0.000 0.444 465 S N 0.034 115.637 115.700 -0.161 0.000 2.406 465 S HA -0.067 4.401 4.470 -0.002 0.000 0.228 465 S C 2.037 176.505 174.600 -0.220 0.000 1.020 465 S CA 0.683 58.836 58.200 -0.078 0.000 0.965 465 S CB 0.033 63.333 63.200 0.167 0.000 0.798 465 S HN 0.126 nan 8.310 nan 0.000 0.488 466 V N 1.808 121.515 119.914 -0.345 0.000 2.427 466 V HA -0.092 4.027 4.120 -0.002 0.000 0.248 466 V C 2.340 178.245 176.094 -0.314 0.000 1.051 466 V CA 1.449 63.528 62.300 -0.369 0.000 1.048 466 V CB -0.428 31.169 31.823 -0.378 0.000 0.666 466 V HN 0.382 nan 8.190 nan 0.000 0.456 467 K N -0.581 119.577 120.400 -0.404 0.000 2.148 467 K HA -0.178 4.141 4.320 -0.002 0.000 0.204 467 K C 2.266 178.716 176.600 -0.249 0.000 1.050 467 K CA 1.367 57.421 56.287 -0.387 0.000 0.942 467 K CB 0.020 32.143 32.500 -0.629 0.000 0.724 467 K HN 0.551 nan 8.250 nan 0.000 0.446 468 Q N -0.243 119.430 119.800 -0.211 0.000 2.036 468 Q HA -0.026 4.312 4.340 -0.002 0.000 0.195 468 Q C 1.404 177.345 176.000 -0.099 0.000 0.971 468 Q CA 1.055 56.780 55.803 -0.130 0.000 0.826 468 Q CB 0.105 28.787 28.738 -0.092 0.000 0.896 468 Q HN 0.211 nan 8.270 nan 0.000 0.449 469 N N -0.348 118.293 118.700 -0.099 0.000 2.521 469 N HA 0.038 4.776 4.740 -0.002 0.000 0.188 469 N C 0.353 175.810 175.510 -0.089 0.000 1.146 469 N CA 0.814 53.822 53.050 -0.071 0.000 0.893 469 N CB 0.631 39.091 38.487 -0.046 0.000 0.975 469 N HN 0.204 nan 8.380 nan 0.000 0.451 470 A N -1.196 121.554 122.820 -0.117 0.000 2.606 470 A HA 0.623 4.941 4.320 -0.002 0.000 0.230 470 A C 0.641 178.171 177.584 -0.091 0.000 1.279 470 A CA 0.312 52.286 52.037 -0.105 0.000 1.010 470 A CB 0.247 19.164 19.000 -0.138 0.000 1.271 470 A HN 0.222 nan 8.150 nan 0.000 0.584 471 G N -0.018 108.720 108.800 -0.103 0.000 2.697 471 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.686 471 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.686 471 G C 0.006 174.842 174.900 -0.107 0.000 1.179 471 G CA -0.155 44.892 45.100 -0.088 0.000 0.765 471 G HN 0.149 nan 8.290 nan 0.000 0.649 472 N N -0.122 118.520 118.700 -0.098 0.000 2.443 472 N HA -0.094 4.645 4.740 -0.002 0.000 0.184 472 N C 0.656 176.129 175.510 -0.061 0.000 1.037 472 N CA 1.215 54.202 53.050 -0.106 0.000 0.896 472 N CB 0.191 38.629 38.487 -0.081 0.000 0.959 472 N HN 0.525 nan 8.380 nan 0.000 0.442 473 D N 0.121 120.496 120.400 -0.041 0.000 2.340 473 D HA 0.169 4.807 4.640 -0.002 0.000 0.217 473 D C 1.482 177.777 176.300 -0.008 0.000 1.081 473 D CA -0.088 53.904 54.000 -0.013 0.000 0.842 473 D CB 0.358 41.154 40.800 -0.007 0.000 0.934 473 D HN 0.138 nan 8.370 nan 0.000 0.511 474 A N 1.825 124.625 122.820 -0.033 0.000 1.877 474 A HA -0.074 4.245 4.320 -0.002 0.000 0.216 474 A C -0.243 177.352 177.584 0.017 0.000 1.186 474 A CA 1.116 53.136 52.037 -0.027 0.000 0.620 474 A CB -1.268 17.681 19.000 -0.084 0.000 0.822 474 A HN 0.134 nan 8.150 nan 0.000 0.443 475 P HA -0.209 nan 4.420 nan 0.000 0.214 475 P C 1.626 178.993 177.300 0.112 0.000 1.163 475 P CA 1.766 64.918 63.100 0.088 0.000 0.883 475 P CB -0.109 31.697 31.700 0.177 0.000 0.788 476 K N 0.444 120.883 120.400 0.067 0.000 2.044 476 K HA -0.233 4.086 4.320 -0.002 0.000 0.210 476 K C 1.923 178.566 176.600 0.072 0.000 1.049 476 K CA 1.943 58.268 56.287 0.062 0.000 0.927 476 K CB -0.290 32.237 32.500 0.045 0.000 0.713 476 K HN -0.052 nan 8.250 nan 0.000 0.443 477 K N -0.159 120.274 120.400 0.056 0.000 2.032 477 K HA -0.161 4.158 4.320 -0.002 0.000 0.209 477 K C 1.997 178.613 176.600 0.027 0.000 1.048 477 K CA 1.898 58.201 56.287 0.026 0.000 0.927 477 K CB -0.354 32.159 32.500 0.021 0.000 0.712 477 K HN 0.146 nan 8.250 nan 0.000 0.441 478 F N 1.262 121.180 119.950 -0.052 0.000 2.069 478 F HA -0.289 4.237 4.527 -0.001 0.000 0.298 478 F C 2.174 177.925 175.800 -0.082 0.000 1.113 478 F CA 1.740 59.705 58.000 -0.059 0.000 1.214 478 F CB -0.306 38.670 39.000 -0.039 0.000 0.978 478 F HN 0.030 nan 8.300 nan 0.000 0.474 479 A N 0.122 123.000 122.820 0.096 0.000 1.933 479 A HA -0.071 4.247 4.320 -0.002 0.000 0.218 479 A C 2.285 179.746 177.584 -0.205 0.000 1.175 479 A CA 1.584 53.591 52.037 -0.049 0.000 0.628 479 A CB -1.522 17.559 19.000 0.134 0.000 0.814 479 A HN 0.495 nan 8.150 nan 0.000 0.444 480 A N -0.606 122.145 122.820 -0.114 0.000 2.067 480 A HA -0.082 4.236 4.320 -0.002 0.000 0.219 480 A C 1.997 179.421 177.584 -0.267 0.000 1.158 480 A CA 1.428 53.376 52.037 -0.148 0.000 0.661 480 A CB -0.278 18.684 19.000 -0.064 0.000 0.801 480 A HN 0.393 nan 8.150 nan 0.000 0.452 481 K N -0.497 119.710 120.400 -0.321 0.000 2.217 481 K HA 0.067 4.385 4.320 -0.002 0.000 0.202 481 K C 0.979 177.229 176.600 -0.583 0.000 1.051 481 K CA 0.762 56.845 56.287 -0.341 0.000 0.952 481 K CB -0.176 32.119 32.500 -0.342 0.000 0.736 481 K HN 0.523 nan 8.250 nan 0.000 0.453 482 L N -0.191 120.634 121.223 -0.663 0.000 2.653 482 L HA 0.164 4.503 4.340 -0.002 0.000 0.231 482 L C 0.981 177.444 176.870 -0.677 0.000 1.153 482 L CA 0.160 54.556 54.840 -0.739 0.000 0.933 482 L CB 0.269 41.886 42.059 -0.736 0.000 1.175 482 L HN 0.289 nan 8.230 nan 0.000 0.473 483 G N 0.322 108.725 108.800 -0.662 0.000 2.176 483 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.253 483 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.253 483 G C 0.225 174.928 174.900 -0.328 0.000 0.979 483 G CA -0.286 44.596 45.100 -0.365 0.000 0.641 483 G HN 0.228 nan 8.290 nan 0.000 0.530 484 L N 1.987 122.933 121.223 -0.462 0.000 2.315 484 L HA 0.368 4.707 4.340 -0.002 0.000 0.278 484 L C -0.045 176.709 176.870 -0.192 0.000 1.088 484 L CA -0.718 53.744 54.840 -0.630 0.000 0.899 484 L CB 0.147 41.682 42.059 -0.873 0.000 1.277 484 L HN 0.108 nan 8.230 nan 0.000 0.431 485 N N 2.153 120.830 118.700 -0.039 0.000 2.489 485 N HA 0.467 5.206 4.740 -0.002 0.000 0.284 485 N C -1.141 174.332 175.510 -0.062 0.000 1.158 485 N CA -0.377 52.695 53.050 0.036 0.000 0.965 485 N CB 1.955 40.454 38.487 0.020 0.000 1.195 485 N HN 0.227 nan 8.380 nan 0.000 0.506 486 Y N 0.022 120.380 120.300 0.097 0.000 2.354 486 Y HA 0.099 4.648 4.550 -0.002 0.000 0.330 486 Y C 1.163 177.086 175.900 0.038 0.000 1.011 486 Y CA -0.659 57.486 58.100 0.074 0.000 1.099 486 Y CB 1.819 40.326 38.460 0.080 0.000 1.179 486 Y HN 0.541 nan 8.280 nan 0.000 0.442 487 E N 2.149 122.426 120.200 0.127 0.000 2.118 487 E HA -0.033 4.316 4.350 -0.002 0.000 0.195 487 E C 1.078 177.733 176.600 0.092 0.000 0.992 487 E CA 1.754 58.201 56.400 0.078 0.000 0.804 487 E CB 0.117 29.839 29.700 0.037 0.000 0.741 487 E HN 0.894 nan 8.360 nan 0.000 0.458 488 G N -1.285 107.588 108.800 0.121 0.000 3.259 488 G HA2 0.242 4.201 3.960 -0.002 0.000 0.178 488 G HA3 0.242 4.201 3.960 -0.002 0.000 0.178 488 G C -1.035 173.922 174.900 0.095 0.000 1.129 488 G CA -0.470 44.686 45.100 0.093 0.000 0.816 488 G HN -0.016 nan 8.290 nan 0.000 0.634 489 D N 0.209 120.650 120.400 0.068 0.000 2.399 489 D HA 0.262 4.901 4.640 -0.002 0.000 0.241 489 D C 0.100 176.406 176.300 0.010 0.000 1.133 489 D CA 0.246 54.274 54.000 0.048 0.000 0.890 489 D CB 1.215 42.048 40.800 0.055 0.000 1.201 489 D HN 0.089 nan 8.370 nan 0.000 0.432 490 I N 2.495 123.045 120.570 -0.032 0.000 2.276 490 I HA 0.239 4.408 4.170 -0.002 0.000 0.290 490 I C 1.170 177.269 176.117 -0.031 0.000 1.109 490 I CA -0.418 60.792 61.300 -0.150 0.000 1.229 490 I CB 0.665 38.497 38.000 -0.281 0.000 1.452 490 I HN 0.201 nan 8.210 nan 0.000 0.497 491 G N 6.772 115.527 108.800 -0.074 0.000 2.621 491 G HA2 0.235 4.194 3.960 -0.002 0.000 0.271 491 G HA3 0.235 4.194 3.960 -0.002 0.000 0.271 491 G C -1.385 173.254 174.900 -0.434 0.000 1.236 491 G CA -0.887 44.171 45.100 -0.070 0.000 0.958 491 G HN 0.377 nan 8.290 nan 0.000 0.512 492 P HA -0.136 nan 4.420 nan 0.000 0.221 492 P C 1.826 178.832 177.300 -0.490 0.000 1.145 492 P CA 1.463 64.099 63.100 -0.773 0.000 0.795 492 P CB 0.282 31.647 31.700 -0.559 0.000 0.775 493 S N 0.644 116.253 115.700 -0.152 0.000 2.345 493 S HA -0.122 4.346 4.470 -0.002 0.000 0.219 493 S C 1.908 176.477 174.600 -0.052 0.000 1.031 493 S CA 1.055 59.269 58.200 0.024 0.000 0.984 493 S CB -0.664 62.608 63.200 0.121 0.000 0.874 493 S HN 0.148 nan 8.310 nan 0.000 0.451 494 E N 1.073 121.212 120.200 -0.101 0.000 2.204 494 E HA -0.066 4.283 4.350 -0.002 0.000 0.195 494 E C 2.218 178.736 176.600 -0.137 0.000 0.990 494 E CA 0.934 57.307 56.400 -0.044 0.000 0.821 494 E CB -0.810 28.884 29.700 -0.010 0.000 0.750 494 E HN 0.488 nan 8.360 nan 0.000 0.477 495 V N 1.795 121.482 119.914 -0.377 0.000 2.332 495 V HA -0.208 3.911 4.120 -0.002 0.000 0.248 495 V C 2.309 178.269 176.094 -0.223 0.000 1.055 495 V CA 1.420 63.451 62.300 -0.448 0.000 1.038 495 V CB -0.424 30.876 31.823 -0.871 0.000 0.651 495 V HN 0.224 nan 8.190 nan 0.000 0.450 496 L N 0.077 121.199 121.223 -0.168 0.000 2.627 496 L HA 0.311 4.649 4.340 -0.002 0.000 0.232 496 L C 1.592 178.482 176.870 0.033 0.000 1.150 496 L CA 0.780 55.596 54.840 -0.040 0.000 0.917 496 L CB -0.209 41.860 42.059 0.016 0.000 1.104 496 L HN 0.587 nan 8.230 nan 0.000 0.445 497 G N -0.619 108.201 108.800 0.033 0.000 2.175 497 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.244 497 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.244 497 G C 0.572 175.532 174.900 0.100 0.000 0.982 497 G CA -0.149 44.998 45.100 0.078 0.000 0.641 497 G HN 0.505 nan 8.290 nan 0.000 0.527 498 G N -0.753 108.104 108.800 0.094 0.000 2.535 498 G HA2 0.661 4.620 3.960 -0.002 0.000 0.282 498 G HA3 0.661 4.620 3.960 -0.002 0.000 0.282 498 G C 1.130 176.082 174.900 0.087 0.000 1.350 498 G CA 0.995 46.158 45.100 0.105 0.000 1.039 498 G HN 1.367 nan 8.290 nan 0.000 0.509 499 S N -1.323 114.426 115.700 0.082 0.000 4.108 499 S HA -0.339 4.130 4.470 -0.002 0.000 0.550 499 S C 2.120 176.745 174.600 0.041 0.000 1.916 499 S CA 1.963 60.203 58.200 0.066 0.000 4.207 499 S CB -1.495 61.749 63.200 0.074 0.000 0.522 499 S HN 1.894 nan 8.310 nan 0.000 0.534 500 A N 0.412 123.272 122.820 0.067 0.000 2.216 500 A HA 0.273 4.591 4.320 -0.002 0.000 0.214 500 A C 1.237 178.768 177.584 -0.089 0.000 1.160 500 A CA 1.182 53.235 52.037 0.027 0.000 0.725 500 A CB -0.351 18.739 19.000 0.150 0.000 0.784 500 A HN 0.551 nan 8.150 nan 0.000 0.472 501 S N 1.764 117.483 115.700 0.032 0.000 4.175 501 S HA 0.163 4.631 4.470 -0.002 0.000 0.193 501 S C -0.340 174.113 174.600 -0.246 0.000 1.373 501 S CA 0.006 58.195 58.200 -0.018 0.000 0.908 501 S CB -0.525 62.805 63.200 0.216 0.000 1.547 501 S HN 0.568 nan 8.310 nan 0.000 0.440 502 E N 1.542 121.345 120.200 -0.663 0.000 2.191 502 E HA 0.518 4.866 4.350 -0.002 0.000 0.263 502 E C -1.048 175.027 176.600 -0.874 0.000 0.881 502 E CA -0.384 55.719 56.400 -0.494 0.000 0.757 502 E CB 1.341 30.858 29.700 -0.306 0.000 1.147 502 E HN 0.320 nan 8.360 nan 0.000 0.414 503 F N 0.153 120.077 119.950 -0.043 0.000 2.643 503 F HA 0.287 4.813 4.527 -0.002 0.000 0.314 503 F C 0.517 176.349 175.800 0.054 0.000 1.096 503 F CA -1.103 56.865 58.000 -0.054 0.000 0.953 503 F CB 1.653 40.599 39.000 -0.091 0.000 1.345 503 F HN 0.297 nan 8.300 nan 0.000 0.468 504 S N 0.457 116.303 115.700 0.244 0.000 2.617 504 S HA 0.364 4.833 4.470 -0.002 0.000 0.269 504 S C -2.283 172.553 174.600 0.393 0.000 1.292 504 S CA -1.099 57.231 58.200 0.216 0.000 1.010 504 S CB 1.561 64.820 63.200 0.098 0.000 0.944 504 S HN 0.335 nan 8.310 nan 0.000 0.536 505 P HA -0.086 nan 4.420 nan 0.000 0.216 505 P C 1.396 178.861 177.300 0.275 0.000 1.150 505 P CA 1.491 64.879 63.100 0.481 0.000 0.843 505 P CB -0.301 31.588 31.700 0.315 0.000 0.787 506 T N -0.709 113.956 114.554 0.184 0.000 2.746 506 T HA -0.175 4.174 4.350 -0.002 0.000 0.267 506 T C 1.817 176.587 174.700 0.118 0.000 1.039 506 T CA 1.255 63.426 62.100 0.118 0.000 1.142 506 T CB -0.616 68.328 68.868 0.127 0.000 0.866 506 T HN 0.322 nan 8.240 nan 0.000 0.444 507 Q N 0.333 120.213 119.800 0.133 0.000 2.084 507 Q HA 0.021 4.360 4.340 -0.002 0.000 0.202 507 Q C 2.422 178.435 176.000 0.021 0.000 0.978 507 Q CA 1.021 56.867 55.803 0.071 0.000 0.844 507 Q CB -0.307 28.477 28.738 0.076 0.000 0.898 507 Q HN 0.457 nan 8.270 nan 0.000 0.426 508 L N 0.053 121.340 121.223 0.106 0.000 2.072 508 L HA -0.113 4.226 4.340 -0.002 0.000 0.205 508 L C 2.546 179.606 176.870 0.316 0.000 1.079 508 L CA 0.838 55.787 54.840 0.181 0.000 0.752 508 L CB -0.756 41.444 42.059 0.235 0.000 0.906 508 L HN 0.210 nan 8.230 nan 0.000 0.436 509 A N -0.174 122.796 122.820 0.249 0.000 1.917 509 A HA -0.237 4.082 4.320 -0.002 0.000 0.219 509 A C 2.533 180.210 177.584 0.154 0.000 1.182 509 A CA 2.304 54.475 52.037 0.223 0.000 0.633 509 A CB -0.661 18.425 19.000 0.143 0.000 0.819 509 A HN 0.391 nan 8.150 nan 0.000 0.448 510 S N -0.378 115.358 115.700 0.061 0.000 2.359 510 S HA -0.071 4.398 4.470 -0.002 0.000 0.224 510 S C 2.349 176.926 174.600 -0.038 0.000 1.035 510 S CA 1.323 59.502 58.200 -0.035 0.000 1.018 510 S CB -0.547 62.619 63.200 -0.056 0.000 0.876 510 S HN 0.837 nan 8.310 nan 0.000 0.448 511 A N 0.690 123.454 122.820 -0.093 0.000 1.883 511 A HA -0.064 4.254 4.320 -0.002 0.000 0.217 511 A C 1.900 179.343 177.584 -0.235 0.000 1.186 511 A CA 1.478 53.291 52.037 -0.372 0.000 0.624 511 A CB -0.920 17.510 19.000 -0.949 0.000 0.822 511 A HN 0.486 nan 8.150 nan 0.000 0.444 512 F N -0.016 119.947 119.950 0.021 0.000 2.206 512 F HA -0.003 4.523 4.527 -0.002 0.000 0.298 512 F C 2.741 178.427 175.800 -0.189 0.000 1.090 512 F CA 0.887 58.901 58.000 0.025 0.000 1.323 512 F CB -0.275 38.823 39.000 0.164 0.000 1.028 512 F HN 0.251 nan 8.300 nan 0.000 0.492 513 A N 0.098 122.970 122.820 0.086 0.000 2.076 513 A HA -0.136 4.182 4.320 -0.002 0.000 0.220 513 A C 2.353 179.894 177.584 -0.072 0.000 1.160 513 A CA 1.610 53.657 52.037 0.017 0.000 0.653 513 A CB -1.136 17.881 19.000 0.028 0.000 0.801 513 A HN 0.334 nan 8.150 nan 0.000 0.455 514 A N 0.374 123.135 122.820 -0.098 0.000 1.845 514 A HA -0.109 4.210 4.320 -0.002 0.000 0.215 514 A C 2.068 179.567 177.584 -0.142 0.000 1.195 514 A CA 1.486 53.462 52.037 -0.101 0.000 0.616 514 A CB -0.689 18.252 19.000 -0.098 0.000 0.832 514 A HN 0.481 nan 8.150 nan 0.000 0.443 515 I N 0.027 120.461 120.570 -0.226 0.000 2.185 515 I HA -0.367 3.802 4.170 -0.002 0.000 0.246 515 I C 2.724 178.581 176.117 -0.432 0.000 1.088 515 I CA 1.375 62.466 61.300 -0.349 0.000 1.347 515 I CB -0.331 37.331 38.000 -0.563 0.000 1.041 515 I HN 0.377 nan 8.210 nan 0.000 0.415 516 A N 1.057 123.595 122.820 -0.470 0.000 2.248 516 A HA -0.128 4.191 4.320 -0.002 0.000 0.210 516 A C 1.195 178.818 177.584 0.065 0.000 1.174 516 A CA 1.613 53.513 52.037 -0.229 0.000 0.750 516 A CB -0.599 18.433 19.000 0.054 0.000 0.780 516 A HN 0.706 nan 8.150 nan 0.000 0.478 517 N N -3.275 115.433 118.700 0.013 0.000 2.390 517 N HA 0.285 5.024 4.740 -0.002 0.000 0.259 517 N C 0.556 176.103 175.510 0.062 0.000 1.395 517 N CA 0.659 53.757 53.050 0.080 0.000 0.852 517 N CB -0.254 38.270 38.487 0.062 0.000 1.371 517 N HN 0.605 nan 8.380 nan 0.000 0.491 518 G N -0.968 107.864 108.800 0.055 0.000 2.176 518 G HA2 0.054 4.012 3.960 -0.002 0.000 0.232 518 G HA3 0.054 4.012 3.960 -0.002 0.000 0.232 518 G C 0.795 175.704 174.900 0.016 0.000 0.986 518 G CA 0.297 45.431 45.100 0.056 0.000 0.643 518 G HN 1.485 nan 8.290 nan 0.000 0.522 519 G N -1.408 107.384 108.800 -0.014 0.000 2.134 519 G HA2 0.189 4.148 3.960 -0.002 0.000 0.209 519 G HA3 0.189 4.148 3.960 -0.002 0.000 0.209 519 G C 0.474 175.357 174.900 -0.028 0.000 0.993 519 G CA 1.293 46.371 45.100 -0.037 0.000 0.669 519 G HN 2.290 nan 8.290 nan 0.000 0.519 520 T N -0.342 114.204 114.554 -0.013 0.000 2.767 520 T HA 0.566 4.915 4.350 -0.002 0.000 0.288 520 T C 0.026 174.714 174.700 -0.021 0.000 0.963 520 T CA -0.569 61.529 62.100 -0.002 0.000 1.019 520 T CB 0.958 69.832 68.868 0.010 0.000 0.923 520 T HN 0.851 nan 8.240 nan 0.000 0.468 521 Y N 5.265 125.451 120.300 -0.190 0.000 2.304 521 Y HA 0.536 5.085 4.550 -0.002 0.000 0.328 521 Y C -0.270 175.493 175.900 -0.229 0.000 1.123 521 Y CA -0.619 57.321 58.100 -0.266 0.000 1.218 521 Y CB 0.775 38.984 38.460 -0.418 0.000 1.207 521 Y HN 0.635 nan 8.280 nan 0.000 0.495 522 N N 5.305 123.439 118.700 -0.944 0.000 2.549 522 N HA 0.070 4.809 4.740 -0.002 0.000 0.281 522 N C -1.676 173.302 175.510 -0.887 0.000 1.084 522 N CA -0.689 51.952 53.050 -0.681 0.000 0.862 522 N CB 1.087 39.415 38.487 -0.265 0.000 1.333 522 N HN 0.753 nan 8.380 nan 0.000 0.523 523 N N 1.274 119.517 118.700 -0.761 0.000 2.411 523 N HA 0.050 4.788 4.740 -0.002 0.000 0.261 523 N C -0.057 175.432 175.510 -0.036 0.000 1.248 523 N CA -0.080 52.806 53.050 -0.272 0.000 0.885 523 N CB 0.594 39.131 38.487 0.084 0.000 1.062 523 N HN 0.538 nan 8.380 nan 0.000 0.471 524 A N 3.763 126.569 122.820 -0.024 0.000 2.546 524 A HA 0.230 4.548 4.320 -0.002 0.000 0.243 524 A C -0.564 177.108 177.584 0.146 0.000 1.063 524 A CA 0.246 52.272 52.037 -0.019 0.000 0.757 524 A CB -0.452 18.540 19.000 -0.014 0.000 0.991 524 A HN 0.998 nan 8.150 nan 0.000 0.503 525 H N -0.798 118.264 119.070 -0.013 0.000 2.966 525 H HA 0.544 5.099 4.556 -0.002 0.000 0.347 525 H C 0.226 175.598 175.328 0.074 0.000 1.048 525 H CA -0.209 55.889 56.048 0.084 0.000 1.295 525 H CB 1.029 30.814 29.762 0.039 0.000 1.744 525 H HN 0.386 nan 8.280 nan 0.000 0.513 526 S N 3.130 118.948 115.700 0.196 0.000 2.456 526 S HA 0.179 4.648 4.470 -0.002 0.000 0.224 526 S C 0.625 175.306 174.600 0.135 0.000 1.035 526 S CA -0.024 58.226 58.200 0.083 0.000 0.940 526 S CB 0.080 63.313 63.200 0.055 0.000 0.799 526 S HN 0.574 nan 8.310 nan 0.000 0.508 527 I N 2.255 122.877 120.570 0.085 0.000 2.342 527 I HA 0.244 4.413 4.170 -0.002 0.000 0.291 527 I C 1.283 177.463 176.117 0.105 0.000 1.010 527 I CA -0.403 60.885 61.300 -0.020 0.000 1.308 527 I CB 1.491 39.223 38.000 -0.447 0.000 1.400 527 I HN 0.246 nan 8.210 nan 0.000 0.488 528 Q N 5.223 125.120 119.800 0.162 0.000 2.061 528 Q HA 0.018 4.357 4.340 -0.002 0.000 0.195 528 Q C -0.128 176.018 176.000 0.244 0.000 0.967 528 Q CA 1.076 57.005 55.803 0.209 0.000 0.829 528 Q CB 0.350 29.201 28.738 0.188 0.000 0.900 528 Q HN 0.646 nan 8.270 nan 0.000 0.450 529 K N -1.311 119.241 120.400 0.254 0.000 2.610 529 K HA 0.470 4.788 4.320 -0.002 0.000 0.278 529 K C -1.173 175.644 176.600 0.362 0.000 0.964 529 K CA -0.825 55.665 56.287 0.339 0.000 0.859 529 K CB 1.479 34.075 32.500 0.159 0.000 1.434 529 K HN -0.050 nan 8.250 nan 0.000 0.410 530 V N -1.146 119.029 119.914 0.435 0.000 2.581 530 V HA 0.760 4.878 4.120 -0.002 0.000 0.303 530 V C -0.709 175.553 176.094 0.280 0.000 1.041 530 V CA -0.786 61.747 62.300 0.387 0.000 0.907 530 V CB 1.688 33.791 31.823 0.467 0.000 0.994 530 V HN 0.549 nan 8.190 nan 0.000 0.442 531 V N 4.159 124.229 119.914 0.260 0.000 2.378 531 V HA 0.490 4.609 4.120 -0.002 0.000 0.288 531 V C 0.792 176.969 176.094 0.138 0.000 1.016 531 V CA 0.160 62.555 62.300 0.159 0.000 0.840 531 V CB 1.577 33.484 31.823 0.141 0.000 0.994 531 V HN 1.220 nan 8.190 nan 0.000 0.431 532 T N 1.916 116.520 114.554 0.084 0.000 2.813 532 T HA 0.214 4.562 4.350 -0.002 0.000 0.297 532 T C 1.236 175.960 174.700 0.039 0.000 1.036 532 T CA -0.230 61.903 62.100 0.056 0.000 1.044 532 T CB 0.987 69.828 68.868 -0.045 0.000 0.993 532 T HN 0.581 nan 8.240 nan 0.000 0.535 533 R N 0.955 121.479 120.500 0.041 0.000 2.119 533 R HA -0.182 4.156 4.340 -0.002 0.000 0.246 533 R C 1.992 178.330 176.300 0.063 0.000 1.146 533 R CA 2.534 58.671 56.100 0.061 0.000 0.962 533 R CB -0.574 29.771 30.300 0.076 0.000 0.863 533 R HN 0.908 nan 8.270 nan 0.000 0.442 534 D N -2.483 117.940 120.400 0.039 0.000 2.077 534 D HA -0.078 4.561 4.640 -0.002 0.000 0.196 534 D C 1.290 177.622 176.300 0.053 0.000 0.986 534 D CA 1.673 55.716 54.000 0.073 0.000 0.829 534 D CB -0.152 40.692 40.800 0.074 0.000 0.983 534 D HN 0.459 nan 8.370 nan 0.000 0.453 535 G N 0.538 109.347 108.800 0.014 0.000 4.470 535 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.220 535 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.220 535 G C -0.224 174.670 174.900 -0.009 0.000 0.780 535 G CA -0.202 44.907 45.100 0.016 0.000 0.977 535 G HN 0.359 nan 8.290 nan 0.000 0.749 536 E N 0.997 121.174 120.200 -0.038 0.000 2.366 536 E HA 0.507 4.856 4.350 -0.002 0.000 0.266 536 E C -0.726 175.854 176.600 -0.032 0.000 1.051 536 E CA 0.074 56.442 56.400 -0.055 0.000 0.884 536 E CB 0.677 30.311 29.700 -0.111 0.000 1.006 536 E HN -0.028 nan 8.360 nan 0.000 0.417 537 T N 5.171 119.704 114.554 -0.035 0.000 2.893 537 T HA 0.327 4.676 4.350 -0.002 0.000 0.324 537 T C -0.520 174.168 174.700 -0.020 0.000 1.082 537 T CA -0.544 61.547 62.100 -0.015 0.000 0.983 537 T CB -0.029 68.819 68.868 -0.033 0.000 1.005 537 T HN 0.306 nan 8.240 nan 0.000 0.475 538 I N 3.595 124.170 120.570 0.008 0.000 2.396 538 I HA 0.184 4.352 4.170 -0.002 0.000 0.289 538 I C 0.745 176.879 176.117 0.029 0.000 1.056 538 I CA -0.234 61.045 61.300 -0.035 0.000 1.365 538 I CB 0.482 38.443 38.000 -0.066 0.000 1.407 538 I HN 0.362 nan 8.210 nan 0.000 0.509 539 E N 6.013 126.192 120.200 -0.034 0.000 2.200 539 E HA 0.241 4.590 4.350 -0.002 0.000 0.283 539 E C -1.103 175.485 176.600 -0.021 0.000 1.015 539 E CA -0.449 55.969 56.400 0.030 0.000 0.819 539 E CB 1.034 30.733 29.700 -0.001 0.000 1.081 539 E HN 0.327 nan 8.360 nan 0.000 0.397 540 Y N 1.973 122.309 120.300 0.060 0.000 2.310 540 Y HA 0.147 4.696 4.550 -0.002 0.000 0.326 540 Y C 0.918 176.840 175.900 0.036 0.000 1.151 540 Y CA -0.187 57.955 58.100 0.069 0.000 1.195 540 Y CB 1.044 39.574 38.460 0.117 0.000 1.210 540 Y HN 0.414 nan 8.280 nan 0.000 0.483 541 D N 0.953 121.431 120.400 0.130 0.000 2.531 541 D HA 0.238 4.877 4.640 -0.002 0.000 0.244 541 D C -1.179 175.126 176.300 0.008 0.000 1.090 541 D CA -0.589 53.411 54.000 0.000 0.000 0.989 541 D CB 1.832 42.571 40.800 -0.103 0.000 1.433 541 D HN 0.723 nan 8.370 nan 0.000 0.492 542 H N -2.074 116.905 119.070 -0.152 0.000 2.797 542 H HA 0.483 5.038 4.556 -0.002 0.000 0.362 542 H C -0.713 174.566 175.328 -0.081 0.000 1.183 542 H CA -0.657 55.307 56.048 -0.140 0.000 1.197 542 H CB 0.735 30.274 29.762 -0.372 0.000 1.835 542 H HN 0.280 nan 8.280 nan 0.000 0.567 543 T N 1.315 115.924 114.554 0.092 0.000 2.884 543 T HA 0.323 4.672 4.350 -0.002 0.000 0.298 543 T C 0.249 175.003 174.700 0.090 0.000 0.998 543 T CA -0.187 61.973 62.100 0.099 0.000 1.124 543 T CB 0.621 69.630 68.868 0.234 0.000 0.931 543 T HN 0.610 nan 8.240 nan 0.000 0.531 544 S N 2.367 118.084 115.700 0.027 0.000 2.556 544 S HA 0.672 5.141 4.470 -0.002 0.000 0.271 544 S C -1.572 173.057 174.600 0.048 0.000 1.135 544 S CA -0.813 57.369 58.200 -0.030 0.000 0.858 544 S CB 1.148 64.322 63.200 -0.043 0.000 1.114 544 S HN 1.114 nan 8.310 nan 0.000 0.468 545 H N 0.437 119.584 119.070 0.128 0.000 2.906 545 H HA 0.241 4.796 4.556 -0.002 0.000 0.265 545 H C -1.706 173.654 175.328 0.054 0.000 1.278 545 H CA -0.970 55.117 56.048 0.067 0.000 1.549 545 H CB 0.105 29.891 29.762 0.039 0.000 1.908 545 H HN 0.615 nan 8.280 nan 0.000 0.494 546 K N 1.062 121.577 120.400 0.190 0.000 2.466 546 K HA 0.193 4.511 4.320 -0.002 0.000 0.278 546 K C 0.702 177.376 176.600 0.124 0.000 1.048 546 K CA 0.880 57.228 56.287 0.103 0.000 1.088 546 K CB 0.867 33.396 32.500 0.049 0.000 0.884 546 K HN 0.637 nan 8.250 nan 0.000 0.478 547 A N 4.690 127.524 122.820 0.024 0.000 2.035 547 A HA 0.114 4.433 4.320 -0.002 0.000 0.208 547 A C 0.616 178.066 177.584 -0.223 0.000 1.206 547 A CA 0.418 52.385 52.037 -0.117 0.000 0.773 547 A CB 0.212 19.091 19.000 -0.201 0.000 0.878 547 A HN 0.795 nan 8.150 nan 0.000 0.469 548 M N -1.586 117.936 119.600 -0.130 0.000 2.578 548 M HA 0.535 5.013 4.480 -0.002 0.000 0.276 548 M C -0.816 175.434 176.300 -0.083 0.000 1.245 548 M CA -0.666 54.589 55.300 -0.075 0.000 0.871 548 M CB 1.761 34.366 32.600 0.008 0.000 1.722 548 M HN 0.047 nan 8.290 nan 0.000 0.473 549 S N 0.115 115.723 115.700 -0.153 0.000 2.585 549 S HA 0.123 4.592 4.470 -0.002 0.000 0.273 549 S C 0.569 175.015 174.600 -0.257 0.000 1.339 549 S CA 0.145 58.216 58.200 -0.215 0.000 1.028 549 S CB 0.526 63.547 63.200 -0.299 0.000 0.906 549 S HN 0.819 nan 8.310 nan 0.000 0.528 550 D N 1.634 121.981 120.400 -0.087 0.000 2.158 550 D HA -0.299 4.339 4.640 -0.002 0.000 0.197 550 D C 1.676 178.017 176.300 0.068 0.000 0.995 550 D CA 2.155 56.164 54.000 0.016 0.000 0.846 550 D CB -0.965 39.880 40.800 0.074 0.000 0.941 550 D HN 0.870 nan 8.370 nan 0.000 0.456 551 Y N 0.080 120.444 120.300 0.107 0.000 2.200 551 Y HA 0.027 4.576 4.550 -0.002 0.000 0.290 551 Y C 2.503 178.502 175.900 0.165 0.000 1.137 551 Y CA 1.163 59.348 58.100 0.142 0.000 1.163 551 Y CB -1.184 37.339 38.460 0.106 0.000 0.988 551 Y HN -0.135 nan 8.280 nan 0.000 0.518 552 T N 1.185 115.554 114.554 -0.308 0.000 2.652 552 T HA -0.252 4.097 4.350 -0.002 0.000 0.267 552 T C 2.283 176.993 174.700 0.018 0.000 1.039 552 T CA 2.062 64.098 62.100 -0.107 0.000 1.153 552 T CB -0.804 67.943 68.868 -0.202 0.000 0.863 552 T HN 0.595 nan 8.240 nan 0.000 0.428 553 A N 0.288 123.108 122.820 -0.001 0.000 1.908 553 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 553 A C 2.117 179.728 177.584 0.045 0.000 1.181 553 A CA 1.891 53.932 52.037 0.007 0.000 0.627 553 A CB -1.068 17.929 19.000 -0.006 0.000 0.818 553 A HN 0.681 nan 8.150 nan 0.000 0.445 554 Y N -0.341 119.974 120.300 0.025 0.000 2.263 554 Y HA -0.116 4.433 4.550 -0.003 0.000 0.292 554 Y C 2.332 178.287 175.900 0.090 0.000 1.130 554 Y CA 1.967 60.111 58.100 0.073 0.000 1.179 554 Y CB -0.196 38.336 38.460 0.120 0.000 0.998 554 Y HN 0.252 nan 8.280 nan 0.000 0.532 555 M N -1.018 118.643 119.600 0.102 0.000 2.175 555 M HA -0.178 4.301 4.480 -0.002 0.000 0.264 555 M C 1.804 178.095 176.300 -0.015 0.000 1.063 555 M CA 1.045 56.364 55.300 0.033 0.000 1.119 555 M CB -0.274 32.429 32.600 0.170 0.000 1.377 555 M HN 0.303 nan 8.290 nan 0.000 0.415 556 L N 0.379 121.600 121.223 -0.005 0.000 2.005 556 L HA -0.079 4.260 4.340 -0.002 0.000 0.207 556 L C 2.799 179.670 176.870 0.001 0.000 1.072 556 L CA 2.151 56.984 54.840 -0.012 0.000 0.744 556 L CB -1.532 40.508 42.059 -0.031 0.000 0.895 556 L HN 0.233 nan 8.230 nan 0.000 0.433 557 A N -0.961 121.808 122.820 -0.085 0.000 1.917 557 A HA -0.228 4.091 4.320 -0.002 0.000 0.219 557 A C 2.214 179.789 177.584 -0.016 0.000 1.182 557 A CA 1.818 53.793 52.037 -0.104 0.000 0.633 557 A CB -0.409 18.299 19.000 -0.487 0.000 0.819 557 A HN 0.454 nan 8.150 nan 0.000 0.448 558 E N -0.610 119.506 120.200 -0.139 0.000 2.072 558 E HA -0.092 4.257 4.350 -0.002 0.000 0.190 558 E C 2.167 178.809 176.600 0.070 0.000 0.982 558 E CA 1.149 57.497 56.400 -0.087 0.000 0.803 558 E CB -0.415 29.098 29.700 -0.311 0.000 0.755 558 E HN 0.742 nan 8.360 nan 0.000 0.453 559 M N 0.353 120.004 119.600 0.085 0.000 2.108 559 M HA -0.136 4.342 4.480 -0.002 0.000 0.261 559 M C 2.329 178.679 176.300 0.082 0.000 1.066 559 M CA 1.293 56.718 55.300 0.209 0.000 1.107 559 M CB -0.313 32.349 32.600 0.103 0.000 1.356 559 M HN 0.036 nan 8.290 nan 0.000 0.406 560 L N -0.335 120.912 121.223 0.041 0.000 2.376 560 L HA -0.138 4.201 4.340 -0.002 0.000 0.219 560 L C 2.223 179.042 176.870 -0.085 0.000 1.133 560 L CA 0.750 55.567 54.840 -0.037 0.000 0.816 560 L CB -0.477 41.652 42.059 0.117 0.000 0.933 560 L HN 0.291 nan 8.230 nan 0.000 0.449 561 K N 0.197 120.632 120.400 0.058 0.000 2.209 561 K HA -0.115 4.203 4.320 -0.002 0.000 0.204 561 K C 1.950 178.620 176.600 0.116 0.000 1.048 561 K CA 1.136 57.509 56.287 0.143 0.000 0.940 561 K CB -0.249 32.378 32.500 0.213 0.000 0.729 561 K HN 0.379 nan 8.250 nan 0.000 0.451 562 G N -0.211 108.632 108.800 0.071 0.000 2.679 562 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.212 562 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.212 562 G C 1.240 176.029 174.900 -0.186 0.000 1.137 562 G CA 0.552 45.652 45.100 0.000 0.000 0.787 562 G HN 0.186 nan 8.290 nan 0.000 0.534 563 T N 0.384 114.775 114.554 -0.273 0.000 2.904 563 T HA 0.011 4.360 4.350 -0.002 0.000 0.267 563 T C 1.683 176.200 174.700 -0.305 0.000 1.059 563 T CA 0.546 62.408 62.100 -0.398 0.000 1.137 563 T CB -0.257 68.245 68.868 -0.611 0.000 0.879 563 T HN 0.387 nan 8.240 nan 0.000 0.467 564 F N 0.858 120.807 119.950 -0.003 0.000 2.789 564 F HA 0.258 4.784 4.527 -0.002 0.000 0.300 564 F C 1.172 177.095 175.800 0.206 0.000 1.132 564 F CA -0.041 58.003 58.000 0.073 0.000 1.404 564 F CB 0.194 39.220 39.000 0.043 0.000 1.114 564 F HN -0.183 nan 8.300 nan 0.000 0.584 565 K N 0.993 121.553 120.400 0.267 0.000 2.118 565 K HA 0.254 4.572 4.320 -0.002 0.000 0.264 565 K C -2.413 174.148 176.600 -0.065 0.000 1.000 565 K CA -1.950 54.448 56.287 0.185 0.000 0.929 565 K CB 0.271 32.848 32.500 0.129 0.000 1.021 565 K HN -0.284 nan 8.250 nan 0.000 0.463 566 P HA -0.149 nan 4.420 nan 0.000 0.263 566 P C -0.874 176.182 177.300 -0.407 0.000 1.168 566 P CA 0.902 63.296 63.100 -1.177 0.000 0.759 566 P CB 0.029 31.227 31.700 -0.836 0.000 0.782 567 Y N -1.074 119.020 120.300 -0.344 0.000 4.894 567 Y HA -0.247 4.303 4.550 -0.001 0.000 0.270 567 Y C 1.352 177.163 175.900 -0.149 0.000 0.930 567 Y CA 1.065 59.082 58.100 -0.139 0.000 1.814 567 Y CB -2.225 36.164 38.460 -0.119 0.000 1.235 567 Y HN 0.523 nan 8.280 nan 0.000 0.480 568 G N 0.713 109.486 108.800 -0.046 0.000 2.432 568 G HA2 0.368 4.326 3.960 -0.002 0.000 0.257 568 G HA3 0.368 4.326 3.960 -0.002 0.000 0.257 568 G C 0.837 175.705 174.900 -0.054 0.000 1.238 568 G CA 0.029 45.069 45.100 -0.101 0.000 0.838 568 G HN 0.568 nan 8.290 nan 0.000 0.547 569 S N 0.558 116.180 115.700 -0.129 0.000 2.493 569 S HA 0.033 4.502 4.470 -0.002 0.000 0.243 569 S C 1.478 176.062 174.600 -0.025 0.000 0.991 569 S CA 1.051 59.205 58.200 -0.076 0.000 0.957 569 S CB 0.120 63.233 63.200 -0.145 0.000 0.756 569 S HN 1.240 nan 8.310 nan 0.000 0.521 570 A N -0.167 122.615 122.820 -0.065 0.000 2.610 570 A HA 0.417 4.736 4.320 -0.002 0.000 0.290 570 A C -0.152 177.563 177.584 0.218 0.000 1.001 570 A CA -0.760 51.295 52.037 0.031 0.000 1.004 570 A CB -0.400 18.480 19.000 -0.200 0.000 1.220 570 A HN 0.558 nan 8.150 nan 0.000 0.507 571 Y N 0.861 121.192 120.300 0.051 0.000 2.721 571 Y HA 0.286 4.835 4.550 -0.002 0.000 0.329 571 Y C 1.399 177.290 175.900 -0.015 0.000 1.211 571 Y CA 1.684 59.810 58.100 0.042 0.000 1.512 571 Y CB 0.330 38.764 38.460 -0.042 0.000 1.249 571 Y HN 0.741 nan 8.280 nan 0.000 0.549 572 G N 3.973 112.437 108.800 -0.560 0.000 2.213 572 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.236 572 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.236 572 G C 0.554 175.146 174.900 -0.514 0.000 0.991 572 G CA 0.249 44.924 45.100 -0.709 0.000 0.629 572 G HN 0.730 nan 8.290 nan 0.000 0.517 573 H N 0.870 119.923 119.070 -0.029 0.000 2.652 573 H HA 0.368 4.923 4.556 -0.002 0.000 0.274 573 H C 1.760 177.039 175.328 -0.080 0.000 1.021 573 H CA 0.540 56.588 56.048 0.000 0.000 1.187 573 H CB 0.471 30.245 29.762 0.021 0.000 1.505 573 H HN 0.523 nan 8.280 nan 0.000 0.530 574 G N 0.960 109.587 108.800 -0.287 0.000 2.539 574 G HA2 0.329 4.288 3.960 -0.002 0.000 0.258 574 G HA3 0.329 4.288 3.960 -0.002 0.000 0.258 574 G C 0.029 174.681 174.900 -0.413 0.000 1.202 574 G CA -0.304 44.245 45.100 -0.919 0.000 0.851 574 G HN 0.015 nan 8.290 nan 0.000 0.556 575 V N 0.446 120.132 119.914 -0.381 0.000 2.743 575 V HA 0.239 4.358 4.120 -0.002 0.000 0.301 575 V C 1.477 177.469 176.094 -0.171 0.000 1.057 575 V CA 0.008 62.177 62.300 -0.217 0.000 1.006 575 V CB 1.446 33.158 31.823 -0.185 0.000 1.024 575 V HN 0.899 nan 8.190 nan 0.000 0.473 576 S N 3.293 118.924 115.700 -0.114 0.000 2.355 576 S HA -0.064 4.404 4.470 -0.002 0.000 0.210 576 S C 1.806 176.367 174.600 -0.066 0.000 1.035 576 S CA 1.655 59.807 58.200 -0.081 0.000 1.011 576 S CB -0.684 62.481 63.200 -0.059 0.000 1.000 576 S HN 1.069 nan 8.310 nan 0.000 0.423 577 G N 0.793 109.559 108.800 -0.057 0.000 2.956 577 G HA2 0.221 4.180 3.960 -0.002 0.000 0.207 577 G HA3 0.221 4.180 3.960 -0.002 0.000 0.207 577 G C 0.012 174.878 174.900 -0.057 0.000 1.162 577 G CA 0.061 45.133 45.100 -0.047 0.000 0.796 577 G HN 0.397 nan 8.290 nan 0.000 0.527 578 V N 1.319 121.188 119.914 -0.074 0.000 2.427 578 V HA 0.241 4.360 4.120 -0.002 0.000 0.286 578 V C -0.515 175.527 176.094 -0.086 0.000 1.034 578 V CA -1.339 60.911 62.300 -0.083 0.000 0.893 578 V CB 1.524 33.294 31.823 -0.088 0.000 0.982 578 V HN 0.115 nan 8.190 nan 0.000 0.452 579 N N 6.687 125.322 118.700 -0.109 0.000 2.402 579 N HA 0.465 5.204 4.740 -0.002 0.000 0.252 579 N C -0.514 174.946 175.510 -0.083 0.000 1.118 579 N CA 0.054 53.026 53.050 -0.130 0.000 0.945 579 N CB 0.836 39.159 38.487 -0.274 0.000 1.147 579 N HN 0.799 nan 8.380 nan 0.000 0.495 580 M N -0.482 119.169 119.600 0.085 0.000 2.470 580 M HA 0.693 5.172 4.480 -0.002 0.000 0.285 580 M C -0.362 176.109 176.300 0.285 0.000 1.213 580 M CA -1.052 54.384 55.300 0.227 0.000 0.901 580 M CB 2.126 34.803 32.600 0.128 0.000 1.718 580 M HN 0.189 nan 8.290 nan 0.000 0.469 581 G N 0.872 109.632 108.800 -0.066 0.000 2.537 581 G HA2 0.962 4.921 3.960 -0.002 0.000 0.308 581 G HA3 0.962 4.921 3.960 -0.002 0.000 0.308 581 G C -1.795 172.564 174.900 -0.902 0.000 1.237 581 G CA -0.589 44.283 45.100 -0.379 0.000 0.968 581 G HN 1.190 nan 8.290 nan 0.000 0.481 582 A N 0.383 122.781 122.820 -0.704 0.000 2.610 582 A HA 0.830 5.149 4.320 -0.002 0.000 0.291 582 A C -1.418 175.881 177.584 -0.475 0.000 1.086 582 A CA -0.661 50.977 52.037 -0.664 0.000 0.677 582 A CB 2.261 20.782 19.000 -0.798 0.000 1.278 582 A HN 0.574 nan 8.150 nan 0.000 0.414 583 K N 1.521 121.660 120.400 -0.435 0.000 2.541 583 K HA 0.546 4.865 4.320 -0.002 0.000 0.250 583 K C -0.600 175.818 176.600 -0.303 0.000 0.950 583 K CA 0.026 56.138 56.287 -0.292 0.000 0.805 583 K CB 1.620 34.097 32.500 -0.037 0.000 1.166 583 K HN 1.091 nan 8.250 nan 0.000 0.430 584 T N -0.231 114.168 114.554 -0.257 0.000 2.922 584 T HA 0.742 5.090 4.350 -0.002 0.000 0.285 584 T C 0.454 175.096 174.700 -0.096 0.000 1.005 584 T CA -0.745 61.240 62.100 -0.191 0.000 1.061 584 T CB 1.702 70.443 68.868 -0.213 0.000 1.007 584 T HN 0.494 nan 8.240 nan 0.000 0.502 585 G N 0.382 109.182 108.800 0.000 0.000 2.566 585 G HA2 0.579 4.538 3.960 -0.002 0.000 0.311 585 G HA3 0.579 4.538 3.960 -0.002 0.000 0.311 585 G C -1.050 173.899 174.900 0.080 0.000 1.322 585 G CA -0.717 44.417 45.100 0.057 0.000 0.969 585 G HN 0.821 nan 8.290 nan 0.000 0.490 586 T N 0.659 115.226 114.554 0.022 0.000 2.881 586 T HA 0.639 4.987 4.350 -0.002 0.000 0.291 586 T C 0.070 174.799 174.700 0.048 0.000 0.990 586 T CA -0.361 61.721 62.100 -0.031 0.000 0.976 586 T CB 1.639 70.399 68.868 -0.181 0.000 0.970 586 T HN 0.830 nan 8.240 nan 0.000 0.438 587 G N 2.484 111.338 108.800 0.089 0.000 2.502 587 G HA2 0.550 4.509 3.960 -0.002 0.000 0.311 587 G HA3 0.550 4.509 3.960 -0.002 0.000 0.311 587 G C 0.309 175.253 174.900 0.075 0.000 1.270 587 G CA -0.641 44.532 45.100 0.123 0.000 0.948 587 G HN 0.760 nan 8.290 nan 0.000 0.487 588 T N -0.014 114.627 114.554 0.145 0.000 2.732 588 T HA 0.482 4.831 4.350 -0.002 0.000 0.287 588 T C 0.072 174.809 174.700 0.061 0.000 0.993 588 T CA -0.290 61.936 62.100 0.210 0.000 0.966 588 T CB 0.760 69.880 68.868 0.419 0.000 1.047 588 T HN 0.311 nan 8.240 nan 0.000 0.527 589 Y N -0.443 119.906 120.300 0.081 0.000 2.374 589 Y HA 0.523 5.072 4.550 -0.002 0.000 0.322 589 Y C 1.513 177.447 175.900 0.056 0.000 1.275 589 Y CA -0.287 57.757 58.100 -0.093 0.000 1.307 589 Y CB 0.456 38.608 38.460 -0.513 0.000 1.282 589 Y HN 1.037 nan 8.280 nan 0.000 0.509 590 G N 0.043 108.981 108.800 0.230 0.000 2.484 590 G HA2 0.256 4.214 3.960 -0.002 0.000 0.235 590 G HA3 0.256 4.214 3.960 -0.002 0.000 0.235 590 G C 0.747 175.820 174.900 0.289 0.000 1.282 590 G CA 0.082 45.313 45.100 0.218 0.000 0.857 590 G HN 0.924 nan 8.290 nan 0.000 0.571 591 A N 1.191 124.182 122.820 0.286 0.000 2.019 591 A HA -0.060 4.259 4.320 -0.002 0.000 0.219 591 A C 2.219 179.957 177.584 0.257 0.000 1.164 591 A CA 1.858 54.089 52.037 0.323 0.000 0.644 591 A CB -0.186 18.913 19.000 0.165 0.000 0.805 591 A HN 0.762 nan 8.150 nan 0.000 0.449 592 E N -0.370 119.936 120.200 0.177 0.000 2.107 592 E HA -0.113 4.235 4.350 -0.002 0.000 0.191 592 E C 1.484 178.165 176.600 0.135 0.000 0.982 592 E CA 1.675 58.153 56.400 0.130 0.000 0.809 592 E CB -1.346 28.410 29.700 0.094 0.000 0.756 592 E HN 0.388 nan 8.360 nan 0.000 0.459 593 T N 0.560 115.198 114.554 0.141 0.000 3.035 593 T HA -0.042 4.307 4.350 -0.002 0.000 0.268 593 T C 1.366 176.084 174.700 0.029 0.000 1.109 593 T CA 0.710 62.877 62.100 0.112 0.000 1.119 593 T CB -0.428 68.497 68.868 0.095 0.000 0.900 593 T HN 0.215 nan 8.240 nan 0.000 0.503 594 Y N 1.270 121.613 120.300 0.072 0.000 2.224 594 Y HA -0.136 4.412 4.550 -0.002 0.000 0.289 594 Y C 2.924 178.839 175.900 0.025 0.000 1.146 594 Y CA 1.039 59.160 58.100 0.035 0.000 1.182 594 Y CB -0.037 38.463 38.460 0.066 0.000 0.983 594 Y HN 0.170 nan 8.280 nan 0.000 0.524 595 S N -0.962 114.840 115.700 0.170 0.000 2.387 595 S HA -0.167 4.301 4.470 -0.002 0.000 0.221 595 S C 1.922 176.523 174.600 0.002 0.000 1.041 595 S CA 0.512 58.762 58.200 0.083 0.000 0.959 595 S CB -0.220 63.019 63.200 0.064 0.000 0.843 595 S HN 0.438 nan 8.310 nan 0.000 0.488 596 Q N -0.443 119.342 119.800 -0.025 0.000 2.217 596 Q HA -0.187 4.152 4.340 -0.002 0.000 0.209 596 Q C 0.487 176.248 176.000 -0.398 0.000 0.988 596 Q CA 1.622 57.310 55.803 -0.192 0.000 0.878 596 Q CB -0.053 28.575 28.738 -0.182 0.000 0.909 596 Q HN 0.660 nan 8.270 nan 0.000 0.424 597 Y N -0.564 119.646 120.300 -0.150 0.000 2.557 597 Y HA 0.237 4.786 4.550 -0.002 0.000 0.247 597 Y C -0.145 175.596 175.900 -0.264 0.000 1.164 597 Y CA -0.519 57.435 58.100 -0.244 0.000 1.218 597 Y CB 0.766 39.055 38.460 -0.286 0.000 1.210 597 Y HN 0.054 nan 8.280 nan 0.000 0.529 598 N N 1.415 120.098 118.700 -0.029 0.000 2.714 598 N HA -0.197 4.541 4.740 -0.002 0.000 0.253 598 N C -0.968 174.603 175.510 0.103 0.000 1.024 598 N CA 0.700 53.779 53.050 0.050 0.000 0.726 598 N CB -1.249 37.286 38.487 0.081 0.000 0.908 598 N HN 0.375 nan 8.380 nan 0.000 0.542 599 L N 1.090 122.373 121.223 0.100 0.000 2.326 599 L HA 0.381 4.720 4.340 -0.002 0.000 0.278 599 L C -1.253 175.761 176.870 0.240 0.000 1.092 599 L CA -1.443 53.462 54.840 0.109 0.000 0.810 599 L CB 0.504 42.521 42.059 -0.070 0.000 1.153 599 L HN -0.025 nan 8.230 nan 0.000 0.439 600 P HA 0.012 nan 4.420 nan 0.000 0.270 600 P C -0.343 177.084 177.300 0.213 0.000 1.227 600 P CA -0.316 62.891 63.100 0.178 0.000 0.788 600 P CB 0.857 32.647 31.700 0.150 0.000 0.926 601 D N 0.211 120.669 120.400 0.098 0.000 2.149 601 D HA -0.136 4.503 4.640 -0.002 0.000 0.198 601 D C 1.014 177.376 176.300 0.105 0.000 0.990 601 D CA 1.464 55.466 54.000 0.003 0.000 0.839 601 D CB -0.577 40.187 40.800 -0.060 0.000 0.948 601 D HN 0.505 nan 8.370 nan 0.000 0.460 602 N N 0.410 119.213 118.700 0.171 0.000 2.575 602 N HA 0.225 4.964 4.740 -0.002 0.000 0.275 602 N C -0.810 174.929 175.510 0.382 0.000 1.202 602 N CA -0.244 52.975 53.050 0.282 0.000 0.945 602 N CB 0.062 38.692 38.487 0.240 0.000 1.247 602 N HN -0.088 nan 8.380 nan 0.000 0.510 603 A N -0.058 123.039 122.820 0.461 0.000 2.260 603 A HA 0.800 5.118 4.320 -0.002 0.000 0.314 603 A C -0.202 177.726 177.584 0.574 0.000 1.257 603 A CA -0.683 51.631 52.037 0.462 0.000 0.871 603 A CB 0.711 19.929 19.000 0.363 0.000 1.166 603 A HN 0.492 nan 8.150 nan 0.000 0.522 604 A N 2.199 125.318 122.820 0.499 0.000 2.355 604 A HA 0.667 4.986 4.320 -0.002 0.000 0.324 604 A C 0.701 178.477 177.584 0.319 0.000 1.117 604 A CA -0.484 51.768 52.037 0.357 0.000 0.785 604 A CB 1.265 20.398 19.000 0.222 0.000 1.254 604 A HN 0.919 nan 8.150 nan 0.000 0.453 605 K N 0.160 120.453 120.400 -0.179 0.000 2.168 605 K HA 0.074 4.392 4.320 -0.002 0.000 0.201 605 K C -0.808 175.834 176.600 0.069 0.000 1.049 605 K CA 1.272 57.358 56.287 -0.335 0.000 0.974 605 K CB 0.162 32.051 32.500 -1.018 0.000 0.792 605 K HN 0.839 nan 8.250 nan 0.000 0.463 606 D N 0.715 121.120 120.400 0.009 0.000 2.646 606 D HA 0.246 4.884 4.640 -0.002 0.000 0.245 606 D C -1.432 174.708 176.300 -0.268 0.000 1.099 606 D CA -0.760 53.193 54.000 -0.077 0.000 0.849 606 D CB 2.434 43.427 40.800 0.321 0.000 1.448 606 D HN 0.005 nan 8.370 nan 0.000 0.489 607 V N -1.254 118.224 119.914 -0.727 0.000 2.588 607 V HA 0.790 4.908 4.120 -0.002 0.000 0.304 607 V C -1.399 174.351 176.094 -0.573 0.000 1.042 607 V CA -0.819 61.113 62.300 -0.613 0.000 0.877 607 V CB 1.172 32.434 31.823 -0.936 0.000 0.996 607 V HN 0.562 nan 8.190 nan 0.000 0.425 608 W N 3.449 124.577 121.300 -0.287 0.000 2.844 608 W HA 0.832 5.491 4.660 -0.002 0.000 0.340 608 W C -0.536 175.831 176.519 -0.252 0.000 1.093 608 W CA -0.676 56.561 57.345 -0.179 0.000 1.212 608 W CB 2.061 31.501 29.460 -0.032 0.000 1.422 608 W HN 0.707 nan 8.180 nan 0.000 0.515 609 I N 3.305 123.869 120.570 -0.009 0.000 2.533 609 I HA 0.387 4.556 4.170 -0.002 0.000 0.290 609 I C -1.169 174.835 176.117 -0.187 0.000 1.056 609 I CA -0.805 60.380 61.300 -0.191 0.000 1.057 609 I CB 1.183 38.959 38.000 -0.373 0.000 1.240 609 I HN 0.437 nan 8.210 nan 0.000 0.423 610 N N 6.389 124.875 118.700 -0.358 0.000 2.569 610 N HA 0.402 5.141 4.740 -0.002 0.000 0.254 610 N C -0.525 174.680 175.510 -0.508 0.000 1.004 610 N CA -0.397 52.376 53.050 -0.462 0.000 0.904 610 N CB 2.143 40.056 38.487 -0.956 0.000 1.165 610 N HN 0.708 nan 8.380 nan 0.000 0.513 611 G N 1.192 109.842 108.800 -0.251 0.000 2.453 611 G HA2 0.775 4.733 3.960 -0.002 0.000 0.323 611 G HA3 0.775 4.733 3.960 -0.002 0.000 0.323 611 G C -1.056 174.007 174.900 0.272 0.000 1.198 611 G CA -0.602 44.427 45.100 -0.118 0.000 0.959 611 G HN 0.424 nan 8.290 nan 0.000 0.482 612 F N -0.397 119.736 119.950 0.305 0.000 2.604 612 F HA 0.708 5.233 4.527 -0.003 0.000 0.316 612 F C -0.061 176.012 175.800 0.455 0.000 1.136 612 F CA -1.168 57.028 58.000 0.326 0.000 0.989 612 F CB 1.363 40.513 39.000 0.250 0.000 1.258 612 F HN 0.671 nan 8.300 nan 0.000 0.451 613 T N -0.784 114.098 114.554 0.547 0.000 2.937 613 T HA 0.544 4.893 4.350 -0.002 0.000 0.283 613 T C -2.362 172.647 174.700 0.515 0.000 1.012 613 T CA -2.410 59.959 62.100 0.448 0.000 0.997 613 T CB 1.968 70.935 68.868 0.164 0.000 1.136 613 T HN 0.324 nan 8.240 nan 0.000 0.551 614 P HA -0.107 nan 4.420 nan 0.000 0.218 614 P C 1.431 178.799 177.300 0.113 0.000 1.146 614 P CA 1.112 64.337 63.100 0.209 0.000 0.813 614 P CB 0.161 31.834 31.700 -0.046 0.000 0.778 615 Q N -1.747 118.051 119.800 -0.004 0.000 2.141 615 Q HA -0.006 4.333 4.340 -0.002 0.000 0.194 615 Q C 0.001 175.884 176.000 -0.196 0.000 0.975 615 Q CA 0.702 56.376 55.803 -0.216 0.000 0.834 615 Q CB 0.022 28.474 28.738 -0.476 0.000 0.916 615 Q HN 0.176 nan 8.270 nan 0.000 0.484 616 Y N 0.212 120.585 120.300 0.122 0.000 2.409 616 Y HA 0.422 4.970 4.550 -0.002 0.000 0.339 616 Y C -0.675 175.344 175.900 0.198 0.000 1.033 616 Y CA -1.300 56.870 58.100 0.117 0.000 1.094 616 Y CB 2.363 40.864 38.460 0.068 0.000 1.210 616 Y HN -0.095 nan 8.280 nan 0.000 0.456 617 T N 4.535 119.307 114.554 0.363 0.000 2.797 617 T HA 0.498 4.846 4.350 -0.002 0.000 0.279 617 T C -0.821 174.037 174.700 0.264 0.000 0.991 617 T CA -0.674 61.637 62.100 0.352 0.000 0.979 617 T CB 0.912 69.964 68.868 0.306 0.000 0.943 617 T HN 0.570 nan 8.240 nan 0.000 0.444 618 M N 2.817 122.588 119.600 0.286 0.000 2.326 618 M HA 0.628 5.106 4.480 -0.002 0.000 0.306 618 M C -1.114 175.317 176.300 0.219 0.000 1.054 618 M CA -0.469 54.965 55.300 0.223 0.000 0.922 618 M CB 1.748 34.479 32.600 0.218 0.000 1.632 618 M HN 0.561 nan 8.290 nan 0.000 0.436 619 S N 3.835 119.642 115.700 0.179 0.000 2.605 619 S HA 0.770 5.238 4.470 -0.002 0.000 0.308 619 S C -1.586 173.133 174.600 0.198 0.000 1.113 619 S CA -0.556 57.764 58.200 0.200 0.000 1.049 619 S CB 1.355 64.717 63.200 0.270 0.000 1.001 619 S HN 0.585 nan 8.310 nan 0.000 0.480 620 V N 5.696 125.707 119.914 0.162 0.000 2.487 620 V HA 0.607 4.726 4.120 -0.002 0.000 0.298 620 V C -0.599 175.460 176.094 -0.058 0.000 1.028 620 V CA -0.750 61.577 62.300 0.045 0.000 0.860 620 V CB 1.417 33.212 31.823 -0.047 0.000 0.991 620 V HN 0.929 nan 8.190 nan 0.000 0.427 621 W N 6.533 127.534 121.300 -0.498 0.000 2.706 621 W HA 0.837 5.495 4.660 -0.003 0.000 0.346 621 W C -1.063 175.042 176.519 -0.691 0.000 1.071 621 W CA -0.842 55.886 57.345 -1.029 0.000 1.206 621 W CB 1.853 30.284 29.460 -1.715 0.000 1.413 621 W HN 0.444 nan 8.180 nan 0.000 0.542 622 M N 5.074 123.454 119.600 -2.034 0.000 2.378 622 M HA 0.572 5.051 4.480 -0.002 0.000 0.289 622 M C -0.205 174.866 176.300 -2.048 0.000 1.136 622 M CA -0.572 53.625 55.300 -1.839 0.000 0.917 622 M CB 2.415 34.495 32.600 -0.867 0.000 1.669 622 M HN 0.723 nan 8.290 nan 0.000 0.461 623 G N 1.494 109.319 108.800 -1.626 0.000 2.721 623 G HA2 0.819 4.777 3.960 -0.002 0.000 0.296 623 G HA3 0.819 4.777 3.960 -0.002 0.000 0.296 623 G C -2.200 172.390 174.900 -0.516 0.000 1.383 623 G CA -0.527 44.202 45.100 -0.619 0.000 0.788 623 G HN 0.495 nan 8.290 nan 0.000 0.500 624 F N 0.315 120.288 119.950 0.039 0.000 2.508 624 F HA 0.390 4.915 4.527 -0.002 0.000 0.325 624 F C 1.748 177.599 175.800 0.086 0.000 1.090 624 F CA -0.144 57.863 58.000 0.012 0.000 0.945 624 F CB 2.629 41.586 39.000 -0.072 0.000 1.156 624 F HN 0.511 nan 8.300 nan 0.000 0.463 625 S N 0.351 116.207 115.700 0.261 0.000 2.419 625 S HA -0.055 4.414 4.470 -0.002 0.000 0.233 625 S C 0.514 175.200 174.600 0.144 0.000 1.016 625 S CA 1.003 59.314 58.200 0.185 0.000 0.974 625 S CB -0.066 63.217 63.200 0.139 0.000 0.786 625 S HN 0.419 nan 8.310 nan 0.000 0.492 626 K N 1.181 121.656 120.400 0.126 0.000 2.553 626 K HA 0.384 4.703 4.320 -0.002 0.000 0.250 626 K C -1.474 175.112 176.600 -0.024 0.000 0.953 626 K CA -1.033 55.283 56.287 0.048 0.000 0.800 626 K CB 1.957 34.472 32.500 0.026 0.000 1.243 626 K HN 0.058 nan 8.250 nan 0.000 0.435 627 V N 5.073 124.920 119.914 -0.111 0.000 2.450 627 V HA 0.232 4.351 4.120 -0.002 0.000 0.281 627 V C -0.170 175.645 176.094 -0.465 0.000 1.019 627 V CA 0.592 62.696 62.300 -0.326 0.000 1.062 627 V CB -0.133 31.370 31.823 -0.533 0.000 0.979 627 V HN 0.680 nan 8.190 nan 0.000 0.477 628 K N 4.046 124.249 120.400 -0.328 0.000 2.267 628 K HA 0.466 4.784 4.320 -0.002 0.000 0.236 628 K C -0.537 175.983 176.600 -0.134 0.000 1.030 628 K CA -0.879 55.303 56.287 -0.175 0.000 0.930 628 K CB 1.111 33.530 32.500 -0.135 0.000 1.182 628 K HN 0.755 nan 8.250 nan 0.000 0.474 629 Q N 0.195 119.954 119.800 -0.069 0.000 2.293 629 Q HA 0.080 4.419 4.340 -0.002 0.000 0.251 629 Q C -1.016 174.828 176.000 -0.259 0.000 0.930 629 Q CA 0.670 56.307 55.803 -0.276 0.000 0.893 629 Q CB 0.219 28.620 28.738 -0.562 0.000 1.215 629 Q HN 0.600 nan 8.270 nan 0.000 0.425 630 Y N 1.333 121.641 120.300 0.013 0.000 4.907 630 Y HA -0.327 4.221 4.550 -0.002 0.000 0.246 630 Y C 1.030 176.913 175.900 -0.029 0.000 0.968 630 Y CA 0.551 58.649 58.100 -0.004 0.000 1.961 630 Y CB -1.754 36.703 38.460 -0.004 0.000 1.487 630 Y HN 0.932 nan 8.280 nan 0.000 0.575 631 G N 0.045 108.846 108.800 0.002 0.000 2.141 631 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.231 631 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.231 631 G C 0.529 175.359 174.900 -0.116 0.000 0.984 631 G CA 0.556 45.625 45.100 -0.051 0.000 0.660 631 G HN 0.608 nan 8.290 nan 0.000 0.525 632 E N -0.118 120.012 120.200 -0.117 0.000 2.153 632 E HA -0.100 4.248 4.350 -0.002 0.000 0.194 632 E C 0.966 177.313 176.600 -0.422 0.000 0.988 632 E CA 1.139 57.435 56.400 -0.172 0.000 0.811 632 E CB -0.051 29.596 29.700 -0.088 0.000 0.746 632 E HN 0.370 nan 8.360 nan 0.000 0.466 633 N N 0.383 118.766 118.700 -0.529 0.000 2.699 633 N HA 0.205 4.943 4.740 -0.002 0.000 0.317 633 N C -1.731 173.224 175.510 -0.925 0.000 1.661 633 N CA -0.073 52.356 53.050 -1.036 0.000 0.979 633 N CB 1.421 39.570 38.487 -0.564 0.000 1.329 633 N HN -0.098 nan 8.380 nan 0.000 0.497 634 S N -0.513 114.769 115.700 -0.698 0.000 2.651 634 S HA 0.539 5.008 4.470 -0.002 0.000 0.279 634 S C -0.951 173.601 174.600 -0.079 0.000 1.148 634 S CA -0.618 57.529 58.200 -0.089 0.000 0.837 634 S CB 1.215 64.498 63.200 0.138 0.000 1.138 634 S HN 0.089 nan 8.310 nan 0.000 0.478 635 F N 1.472 121.628 119.950 0.344 0.000 2.405 635 F HA 0.501 5.026 4.527 -0.002 0.000 0.355 635 F C -0.086 175.800 175.800 0.144 0.000 1.121 635 F CA -0.750 57.368 58.000 0.196 0.000 1.112 635 F CB 0.797 39.835 39.000 0.063 0.000 1.126 635 F HN 0.087 nan 8.300 nan 0.000 0.481 636 V N 3.277 123.329 119.914 0.231 0.000 2.350 636 V HA 0.805 4.924 4.120 -0.002 0.000 0.285 636 V C 0.320 176.517 176.094 0.171 0.000 1.014 636 V CA -0.785 61.636 62.300 0.201 0.000 0.831 636 V CB 0.559 32.470 31.823 0.147 0.000 1.000 636 V HN 1.103 nan 8.190 nan 0.000 0.433 637 G N 3.050 111.981 108.800 0.218 0.000 2.733 637 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.686 637 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.686 637 G C 0.262 175.258 174.900 0.160 0.000 1.373 637 G CA 0.498 45.727 45.100 0.215 0.000 0.838 637 G HN 1.232 nan 8.290 nan 0.000 0.588 638 H N 1.065 120.200 119.070 0.108 0.000 2.325 638 H HA -0.190 4.364 4.556 -0.002 0.000 0.293 638 H C 2.954 178.277 175.328 -0.007 0.000 1.106 638 H CA 3.712 59.782 56.048 0.037 0.000 1.247 638 H CB -0.152 29.650 29.762 0.067 0.000 1.359 638 H HN 1.206 nan 8.280 nan 0.000 0.488 639 S N -0.632 115.096 115.700 0.047 0.000 2.381 639 S HA -0.343 4.125 4.470 -0.002 0.000 0.230 639 S C 2.118 176.597 174.600 -0.201 0.000 1.052 639 S CA 2.247 60.446 58.200 -0.001 0.000 1.068 639 S CB -0.315 62.947 63.200 0.103 0.000 0.918 639 S HN 0.766 nan 8.310 nan 0.000 0.448 640 Q N -0.384 119.260 119.800 -0.259 0.000 2.204 640 Q HA 0.110 4.449 4.340 -0.002 0.000 0.198 640 Q C 2.337 177.959 176.000 -0.630 0.000 0.946 640 Q CA 0.831 56.265 55.803 -0.615 0.000 0.859 640 Q CB -0.040 28.608 28.738 -0.150 0.000 0.946 640 Q HN 0.714 nan 8.270 nan 0.000 0.474 641 Q N 0.465 120.075 119.800 -0.316 0.000 2.515 641 Q HA -0.110 4.229 4.340 -0.002 0.000 0.212 641 Q C 1.081 176.773 176.000 -0.513 0.000 0.970 641 Q CA 0.528 56.094 55.803 -0.395 0.000 0.941 641 Q CB 0.159 28.740 28.738 -0.262 0.000 0.998 641 Q HN 0.305 nan 8.270 nan 0.000 0.518 642 E N -0.312 119.552 120.200 -0.560 0.000 2.489 642 E HA -0.063 4.285 4.350 -0.002 0.000 0.193 642 E C 0.718 177.038 176.600 -0.468 0.000 1.057 642 E CA -0.079 55.971 56.400 -0.584 0.000 0.866 642 E CB 0.199 29.523 29.700 -0.626 0.000 0.916 642 E HN 0.520 nan 8.360 nan 0.000 0.500 643 Y N 0.834 120.983 120.300 -0.252 0.000 2.097 643 Y HA -0.165 4.383 4.550 -0.002 0.000 0.282 643 Y C -0.407 175.263 175.900 -0.384 0.000 1.152 643 Y CA 0.787 58.824 58.100 -0.104 0.000 1.136 643 Y CB -0.978 37.489 38.460 0.012 0.000 0.975 643 Y HN 0.244 nan 8.280 nan 0.000 0.498 644 P HA -0.183 nan 4.420 nan 0.000 0.219 644 P C 0.552 177.595 177.300 -0.429 0.000 1.146 644 P CA 1.586 64.431 63.100 -0.425 0.000 0.808 644 P CB -0.115 31.337 31.700 -0.414 0.000 0.779 645 Q N -1.335 118.147 119.800 -0.531 0.000 2.291 645 Q HA -0.088 4.251 4.340 -0.002 0.000 0.205 645 Q C 2.026 177.627 176.000 -0.665 0.000 0.970 645 Q CA 1.058 56.489 55.803 -0.620 0.000 0.876 645 Q CB -0.573 27.617 28.738 -0.913 0.000 0.935 645 Q HN 0.328 nan 8.270 nan 0.000 0.455 646 F N 0.116 119.763 119.950 -0.506 0.000 2.206 646 F HA -0.179 4.346 4.527 -0.002 0.000 0.298 646 F C 2.065 177.623 175.800 -0.403 0.000 1.090 646 F CA 0.361 58.166 58.000 -0.325 0.000 1.323 646 F CB -0.078 38.845 39.000 -0.128 0.000 1.028 646 F HN 0.105 nan 8.300 nan 0.000 0.492 647 L N -0.463 120.370 121.223 -0.650 0.000 2.027 647 L HA -0.231 4.108 4.340 -0.002 0.000 0.206 647 L C 2.259 179.019 176.870 -0.183 0.000 1.074 647 L CA 1.760 56.247 54.840 -0.588 0.000 0.745 647 L CB -1.216 40.397 42.059 -0.744 0.000 0.898 647 L HN 0.234 nan 8.230 nan 0.000 0.433 648 Y N 0.659 120.807 120.300 -0.253 0.000 2.081 648 Y HA -0.323 4.226 4.550 -0.002 0.000 0.280 648 Y C 2.688 178.539 175.900 -0.081 0.000 1.163 648 Y CA 2.488 60.505 58.100 -0.138 0.000 1.135 648 Y CB -0.400 37.984 38.460 -0.126 0.000 0.970 648 Y HN 0.477 nan 8.280 nan 0.000 0.498 649 E N -0.203 119.984 120.200 -0.022 0.000 2.058 649 E HA -0.264 4.084 4.350 -0.002 0.000 0.194 649 E C 1.897 178.442 176.600 -0.091 0.000 0.997 649 E CA 1.481 57.846 56.400 -0.058 0.000 0.801 649 E CB -0.219 29.567 29.700 0.143 0.000 0.746 649 E HN 0.521 nan 8.360 nan 0.000 0.450 650 N N 0.314 119.008 118.700 -0.010 0.000 2.043 650 N HA -0.165 4.573 4.740 -0.002 0.000 0.193 650 N C 1.961 177.438 175.510 -0.055 0.000 1.037 650 N CA 1.543 54.599 53.050 0.011 0.000 0.851 650 N CB -0.603 37.941 38.487 0.095 0.000 1.027 650 N HN 0.067 nan 8.380 nan 0.000 0.422 651 V N 1.486 121.343 119.914 -0.096 0.000 2.244 651 V HA -0.167 3.951 4.120 -0.002 0.000 0.244 651 V C 2.393 178.379 176.094 -0.179 0.000 1.042 651 V CA 1.230 63.457 62.300 -0.122 0.000 1.006 651 V CB -0.418 31.332 31.823 -0.120 0.000 0.641 651 V HN 0.243 nan 8.190 nan 0.000 0.446 652 M N 0.083 119.496 119.600 -0.312 0.000 2.195 652 M HA -0.166 4.313 4.480 -0.002 0.000 0.260 652 M C 2.457 178.643 176.300 -0.188 0.000 1.066 652 M CA 2.077 57.182 55.300 -0.325 0.000 1.089 652 M CB -1.594 30.597 32.600 -0.680 0.000 1.377 652 M HN 0.514 nan 8.290 nan 0.000 0.411 653 S N 0.135 115.735 115.700 -0.168 0.000 2.371 653 S HA -0.093 4.376 4.470 -0.002 0.000 0.224 653 S C 1.906 176.469 174.600 -0.062 0.000 1.029 653 S CA 1.007 59.146 58.200 -0.102 0.000 0.978 653 S CB 0.107 63.259 63.200 -0.080 0.000 0.833 653 S HN 0.471 nan 8.310 nan 0.000 0.466 654 K N 0.833 121.199 120.400 -0.057 0.000 2.057 654 K HA 0.022 4.341 4.320 -0.002 0.000 0.206 654 K C 2.127 178.716 176.600 -0.019 0.000 1.050 654 K CA 1.696 57.961 56.287 -0.035 0.000 0.935 654 K CB -0.327 32.152 32.500 -0.035 0.000 0.715 654 K HN 0.708 nan 8.250 nan 0.000 0.439 655 I N -2.794 117.763 120.570 -0.022 0.000 3.462 655 I HA 0.095 4.264 4.170 -0.002 0.000 0.290 655 I C 0.584 176.795 176.117 0.158 0.000 1.236 655 I CA -0.113 61.207 61.300 0.033 0.000 1.418 655 I CB 0.423 38.382 38.000 -0.068 0.000 1.102 655 I HN -0.237 nan 8.210 nan 0.000 0.441 656 S N 2.097 117.860 115.700 0.105 0.000 2.549 656 S HA 0.265 4.734 4.470 -0.002 0.000 0.279 656 S C 0.407 175.027 174.600 0.034 0.000 1.321 656 S CA -0.289 57.975 58.200 0.106 0.000 1.054 656 S CB 0.569 63.791 63.200 0.037 0.000 0.899 656 S HN 0.618 nan 8.310 nan 0.000 0.497 657 S N 3.637 119.339 115.700 0.003 0.000 2.537 657 S HA 0.453 4.922 4.470 -0.002 0.000 0.275 657 S C -0.270 174.309 174.600 -0.035 0.000 1.272 657 S CA -0.855 57.335 58.200 -0.018 0.000 1.050 657 S CB 0.744 63.925 63.200 -0.032 0.000 0.961 657 S HN 0.533 nan 8.310 nan 0.000 0.496 658 R N 1.855 122.337 120.500 -0.030 0.000 4.071 658 R HA 0.248 4.586 4.340 -0.002 0.000 0.220 658 R C -0.049 176.230 176.300 -0.034 0.000 1.614 658 R CA -0.109 55.969 56.100 -0.036 0.000 1.505 658 R CB -0.368 29.913 30.300 -0.031 0.000 1.384 658 R HN 0.877 nan 8.270 nan 0.000 0.758 659 D N -1.201 119.174 120.400 -0.041 0.000 2.369 659 D HA 0.119 4.758 4.640 -0.002 0.000 0.211 659 D C 1.084 177.360 176.300 -0.040 0.000 1.077 659 D CA 0.271 54.250 54.000 -0.036 0.000 0.842 659 D CB 0.458 41.236 40.800 -0.036 0.000 0.947 659 D HN 0.229 nan 8.370 nan 0.000 0.509 660 G N 0.612 109.382 108.800 -0.050 0.000 2.143 660 G HA2 -0.364 3.594 3.960 -0.002 0.000 0.248 660 G HA3 -0.364 3.594 3.960 -0.002 0.000 0.248 660 G C 0.017 174.877 174.900 -0.067 0.000 0.991 660 G CA 0.254 45.322 45.100 -0.053 0.000 0.689 660 G HN 0.626 nan 8.290 nan 0.000 0.522 661 E N 0.253 120.405 120.200 -0.080 0.000 2.437 661 E HA 0.358 4.706 4.350 -0.002 0.000 0.263 661 E C -0.294 176.210 176.600 -0.160 0.000 1.030 661 E CA 0.003 56.348 56.400 -0.092 0.000 0.934 661 E CB 0.445 30.092 29.700 -0.087 0.000 0.943 661 E HN 0.202 nan 8.360 nan 0.000 0.444 662 D N 1.705 122.016 120.400 -0.147 0.000 2.531 662 D HA 0.241 4.880 4.640 -0.002 0.000 0.244 662 D C -1.079 175.119 176.300 -0.169 0.000 1.090 662 D CA -0.679 53.171 54.000 -0.250 0.000 0.989 662 D CB 0.707 41.458 40.800 -0.082 0.000 1.433 662 D HN 0.240 nan 8.370 nan 0.000 0.492 663 F N 1.284 121.341 119.950 0.178 0.000 2.538 663 F HA 0.152 4.678 4.527 -0.002 0.000 0.371 663 F C 1.242 177.190 175.800 0.246 0.000 1.087 663 F CA -0.362 57.769 58.000 0.218 0.000 1.250 663 F CB 0.137 39.295 39.000 0.263 0.000 1.110 663 F HN -0.058 nan 8.300 nan 0.000 0.570 664 K N 3.306 123.906 120.400 0.334 0.000 2.368 664 K HA 0.264 4.582 4.320 -0.002 0.000 0.282 664 K C -0.129 176.532 176.600 0.100 0.000 1.035 664 K CA -0.658 55.739 56.287 0.182 0.000 0.973 664 K CB 1.107 33.671 32.500 0.107 0.000 0.957 664 K HN 0.657 nan 8.250 nan 0.000 0.474 665 R N 4.190 124.624 120.500 -0.110 0.000 2.216 665 R HA 0.184 4.523 4.340 -0.002 0.000 0.332 665 R C -1.976 174.126 176.300 -0.329 0.000 1.056 665 R CA -1.538 54.205 56.100 -0.595 0.000 0.901 665 R CB 0.608 30.598 30.300 -0.518 0.000 1.039 665 R HN 0.608 nan 8.270 nan 0.000 0.456 666 P HA 0.041 nan 4.420 nan 0.000 0.274 666 P C -0.284 176.960 177.300 -0.094 0.000 1.246 666 P CA -0.303 62.737 63.100 -0.100 0.000 0.795 666 P CB 1.005 32.705 31.700 -0.000 0.000 1.006 667 S N -1.445 114.235 115.700 -0.034 0.000 2.701 667 S HA -0.019 4.450 4.470 -0.002 0.000 0.220 667 S C 1.231 175.827 174.600 -0.008 0.000 0.954 667 S CA 0.307 58.492 58.200 -0.024 0.000 0.936 667 S CB -0.935 62.259 63.200 -0.010 0.000 0.777 667 S HN 0.567 nan 8.310 nan 0.000 0.518 668 S N 0.498 116.206 115.700 0.013 0.000 2.539 668 S HA 0.303 4.772 4.470 -0.002 0.000 0.221 668 S C 0.443 175.046 174.600 0.005 0.000 0.987 668 S CA -0.125 58.088 58.200 0.021 0.000 0.929 668 S CB -0.324 62.939 63.200 0.106 0.000 0.832 668 S HN 0.505 nan 8.310 nan 0.000 0.492 669 V N -0.895 119.034 119.914 0.025 0.000 2.547 669 V HA 0.839 4.958 4.120 -0.002 0.000 0.299 669 V C -0.341 175.774 176.094 0.035 0.000 1.040 669 V CA -0.648 61.689 62.300 0.061 0.000 0.913 669 V CB 1.553 33.469 31.823 0.156 0.000 0.992 669 V HN 0.141 nan 8.190 nan 0.000 0.449 670 S N 2.294 118.022 115.700 0.047 0.000 2.561 670 S HA 0.917 5.385 4.470 -0.002 0.000 0.303 670 S C 0.076 174.708 174.600 0.054 0.000 1.110 670 S CA 0.553 58.774 58.200 0.034 0.000 1.034 670 S CB 0.804 64.012 63.200 0.013 0.000 1.010 670 S HN 2.397 nan 8.310 nan 0.000 0.482 671 G N 2.364 111.195 108.800 0.052 0.000 2.498 671 G HA2 0.120 4.079 3.960 -0.002 0.000 0.651 671 G HA3 0.120 4.079 3.960 -0.002 0.000 0.651 671 G C -0.847 174.095 174.900 0.069 0.000 1.284 671 G CA -0.370 44.759 45.100 0.047 0.000 0.950 671 G HN 0.911 nan 8.290 nan 0.000 0.511 672 S N -0.864 114.860 115.700 0.039 0.000 2.541 672 S HA 0.632 5.101 4.470 -0.002 0.000 0.280 672 S C 0.331 174.914 174.600 -0.029 0.000 1.112 672 S CA -0.736 57.485 58.200 0.034 0.000 0.925 672 S CB 1.025 64.241 63.200 0.027 0.000 1.067 672 S HN 0.775 nan 8.310 nan 0.000 0.479 673 I N 4.712 125.245 120.570 -0.062 0.000 2.845 673 I HA 0.086 4.255 4.170 -0.002 0.000 0.296 673 I C -1.091 174.879 176.117 -0.246 0.000 1.216 673 I CA -1.078 60.100 61.300 -0.204 0.000 1.438 673 I CB 0.446 38.308 38.000 -0.230 0.000 1.342 673 I HN 0.557 nan 8.210 nan 0.000 0.577 674 P HA 0.105 nan 4.420 nan 0.000 0.253 674 P C -0.062 177.090 177.300 -0.247 0.000 1.459 674 P CA 0.107 62.870 63.100 -0.562 0.000 0.908 674 P CB 0.327 31.658 31.700 -0.616 0.000 1.470 675 S N 0.490 116.107 115.700 -0.138 0.000 2.256 675 S HA 0.354 4.822 4.470 -0.002 0.000 0.210 675 S C 0.332 174.925 174.600 -0.013 0.000 1.329 675 S CA -0.438 57.726 58.200 -0.059 0.000 1.267 675 S CB -0.156 63.015 63.200 -0.049 0.000 1.086 675 S HN 0.117 nan 8.310 nan 0.000 0.468 676 I N 3.374 123.950 120.570 0.010 0.000 2.353 676 I HA 0.382 4.550 4.170 -0.002 0.000 0.293 676 I C -0.014 176.155 176.117 0.087 0.000 0.992 676 I CA -0.619 60.722 61.300 0.068 0.000 1.268 676 I CB 1.254 39.320 38.000 0.111 0.000 1.387 676 I HN 0.390 nan 8.210 nan 0.000 0.478 677 N N 4.368 123.117 118.700 0.082 0.000 2.577 677 N HA 0.575 5.313 4.740 -0.002 0.000 0.285 677 N C -1.192 174.348 175.510 0.050 0.000 1.309 677 N CA -0.897 52.198 53.050 0.075 0.000 0.798 677 N CB 1.236 39.750 38.487 0.046 0.000 1.463 677 N HN 0.162 nan 8.380 nan 0.000 0.518 678 V N 0.478 120.392 119.914 -0.001 0.000 2.461 678 V HA 0.306 4.424 4.120 -0.002 0.000 0.275 678 V C 0.285 176.317 176.094 -0.102 0.000 1.047 678 V CA -0.866 61.355 62.300 -0.131 0.000 0.955 678 V CB 0.609 32.239 31.823 -0.321 0.000 0.988 678 V HN 0.734 nan 8.190 nan 0.000 0.471 679 S N 3.657 119.301 115.700 -0.094 0.000 2.558 679 S HA 0.312 4.780 4.470 -0.002 0.000 0.293 679 S C 1.361 175.923 174.600 -0.064 0.000 1.292 679 S CA 0.670 58.835 58.200 -0.058 0.000 1.063 679 S CB 0.334 63.508 63.200 -0.044 0.000 0.831 679 S HN 1.789 nan 8.310 nan 0.000 0.499 680 G N 2.082 110.859 108.800 -0.037 0.000 2.249 680 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.273 680 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.273 680 G C 0.186 175.067 174.900 -0.032 0.000 1.036 680 G CA 0.406 45.488 45.100 -0.030 0.000 0.824 680 G HN 0.911 nan 8.290 nan 0.000 0.504 681 S N -0.683 114.999 115.700 -0.030 0.000 2.640 681 S HA 0.278 4.747 4.470 -0.002 0.000 0.163 681 S C 0.427 175.031 174.600 0.007 0.000 0.936 681 S CA -0.166 58.025 58.200 -0.015 0.000 1.081 681 S CB -0.034 63.144 63.200 -0.037 0.000 1.720 681 S HN 0.602 nan 8.310 nan 0.000 0.488 682 Q N 0.941 120.746 119.800 0.008 0.000 2.535 682 Q HA 0.182 4.521 4.340 -0.002 0.000 0.228 682 Q C -0.450 175.567 176.000 0.029 0.000 1.062 682 Q CA -0.050 55.763 55.803 0.016 0.000 0.967 682 Q CB 0.429 29.168 28.738 0.002 0.000 1.273 682 Q HN 0.343 nan 8.270 nan 0.000 0.554 683 D N 0.531 120.944 120.400 0.021 0.000 2.317 683 D HA 0.024 4.662 4.640 -0.002 0.000 0.234 683 D C 0.655 176.922 176.300 -0.055 0.000 1.112 683 D CA -0.157 53.847 54.000 0.007 0.000 0.840 683 D CB 0.824 41.625 40.800 0.002 0.000 1.078 683 D HN 0.439 nan 8.370 nan 0.000 0.486 684 N N 3.379 122.050 118.700 -0.047 0.000 2.069 684 N HA -0.222 4.517 4.740 -0.002 0.000 0.196 684 N C 0.008 175.429 175.510 -0.149 0.000 1.024 684 N CA 1.198 54.204 53.050 -0.073 0.000 0.869 684 N CB 0.017 38.478 38.487 -0.043 0.000 1.035 684 N HN 0.316 nan 8.380 nan 0.000 0.434 685 N N -0.226 118.309 118.700 -0.276 0.000 2.518 685 N HA 0.257 4.996 4.740 -0.002 0.000 0.254 685 N C -1.553 173.624 175.510 -0.556 0.000 0.979 685 N CA -0.202 52.589 53.050 -0.431 0.000 0.930 685 N CB 0.846 38.984 38.487 -0.583 0.000 1.152 685 N HN 0.241 nan 8.380 nan 0.000 0.505 686 T N -0.876 113.483 114.554 -0.325 0.000 2.812 686 T HA 0.796 5.144 4.350 -0.002 0.000 0.294 686 T C -0.612 173.993 174.700 -0.158 0.000 1.159 686 T CA -0.810 61.144 62.100 -0.243 0.000 1.008 686 T CB 1.470 70.249 68.868 -0.149 0.000 1.289 686 T HN 0.324 nan 8.240 nan 0.000 0.514 687 T N -0.997 113.493 114.554 -0.105 0.000 2.889 687 T HA 0.542 4.890 4.350 -0.002 0.000 0.315 687 T C -0.523 174.149 174.700 -0.046 0.000 1.291 687 T CA -0.942 61.117 62.100 -0.068 0.000 1.028 687 T CB 1.545 70.380 68.868 -0.054 0.000 1.235 687 T HN 0.470 nan 8.240 nan 0.000 0.491 688 N N -0.276 118.401 118.700 -0.038 0.000 2.214 688 N HA 0.184 4.923 4.740 -0.002 0.000 0.214 688 N C 0.219 175.715 175.510 -0.022 0.000 1.132 688 N CA -0.382 52.650 53.050 -0.031 0.000 0.856 688 N CB 0.375 38.843 38.487 -0.031 0.000 1.020 688 N HN 0.445 nan 8.380 nan 0.000 0.509 689 R N 0.787 121.275 120.500 -0.020 0.000 2.401 689 R HA 0.213 4.551 4.340 -0.002 0.000 0.299 689 R C -0.356 175.938 176.300 -0.011 0.000 1.064 689 R CA 0.286 56.377 56.100 -0.015 0.000 1.000 689 R CB 0.310 30.602 30.300 -0.013 0.000 0.973 689 R HN 0.032 nan 8.270 nan 0.000 0.438 690 S N 1.705 117.392 115.700 -0.022 0.000 2.707 690 S HA 0.205 4.673 4.470 -0.002 0.000 0.276 690 S C 0.882 175.435 174.600 -0.079 0.000 1.179 690 S CA -0.869 57.306 58.200 -0.042 0.000 0.992 690 S CB 1.789 64.955 63.200 -0.056 0.000 1.030 690 S HN 0.698 nan 8.310 nan 0.000 0.554 691 T N 1.658 116.105 114.554 -0.179 0.000 2.925 691 T HA 0.091 4.440 4.350 -0.002 0.000 0.232 691 T C 0.262 174.788 174.700 -0.290 0.000 1.055 691 T CA 0.834 62.754 62.100 -0.300 0.000 1.419 691 T CB -0.504 68.005 68.868 -0.599 0.000 1.094 691 T HN 0.598 nan 8.240 nan 0.000 0.423 692 H N 0.000 118.797 119.070 -0.455 0.000 2.539 692 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 692 H CA 0.000 55.686 56.048 -0.603 0.000 1.023 692 H CB 0.000 29.319 29.762 -0.738 0.000 1.292 692 H HN 0.000 nan 8.280 nan 0.000 0.496