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 3hhs_1_A DATA FIRST_RESID 3 DATA SEQUENCE DIFDSFELLY DRPGEPMINT KGEDKVLFEL TEQFLTPEYA NNGLELNNRF DATA SEQUENCE GDEEEVSRKI ILKNLDKIPE FPKAKQLPND ADFSLFLPSH QEMANEVIDV DATA SEQUENCE LMSVTENQLQ ELLSTCVYAR INLNPQLFNY CYTVAIMHRR DTGKVRVQNY DATA SEQUENCE AEIFPAKFLD SQVFTQAREA AAVIPKTIPR TPIIIPRDYT ATDLEEEHRL DATA SEQUENCE AYWREDLGIN LHHWHWHLVY PFSASDEKIV AKDRRGELFF YMHQQIIARY DATA SEQUENCE NCERLCNSLK RVKKFSDWRE PIPEAYYPKL DSLTSARGWP PRQAGMRWQD DATA SEQUENCE LKRPVDGLNV TIDDMERYRR NIEEAIATGN VILPDKSTKK LDIDMLGNMM DATA SEQUENCE EASVLSPNRD LYGSIHNNMH SFSAYMHDPE HRYLESFGVI ADEATTMRDP DATA SEQUENCE FFYRVHAWVD DIFQSFKEAP HNVRPYSRSQ LENPGVQVTS VAVESAGGQQ DATA SEQUENCE NVLNTFWMQS DVNLSKGLDF SDRGPVYARF THLNHRPFRY VIKANNTASA DATA SEQUENCE RRTTVRIFIA PKTDERNLPW ALSDQRKMFI EMDRFVVPLS AGENTITRQS DATA SEQUENCE TESSLTIPFE QTFRDXXXXX XXXXXXXXXX XXYcGcGWPQ HMLVPKGTVG DATA SEQUENCE GVAYQLFVML SNYELDKIEQ PXXXXXScVE ASMFcGLKDK KYPDARPMGY DATA SEQUENCE PFDRPSNSAT NIEDFSAMSN MGLQDIVIKL SDVTEPNPRN P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.268 176.300 -0.054 0.000 2.045 3 D CA 0.000 54.005 54.000 0.009 0.000 0.868 3 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 4 I N 0.319 120.780 120.570 -0.181 0.000 2.335 4 I HA -0.185 3.986 4.170 0.002 0.000 0.251 4 I C 1.373 177.449 176.117 -0.067 0.000 1.129 4 I CA 1.529 62.688 61.300 -0.235 0.000 1.402 4 I CB -0.061 37.738 38.000 -0.334 0.000 1.069 4 I HN -0.032 nan 8.210 nan 0.000 0.424 5 F N 0.813 120.919 119.950 0.260 0.000 2.234 5 F HA -0.168 4.360 4.527 0.002 0.000 0.299 5 F C 2.288 178.254 175.800 0.276 0.000 1.087 5 F CA 1.156 59.350 58.000 0.323 0.000 1.340 5 F CB -1.141 37.970 39.000 0.184 0.000 1.031 5 F HN 0.144 nan 8.300 nan 0.000 0.500 6 D N -0.166 120.416 120.400 0.304 0.000 2.144 6 D HA -0.135 4.506 4.640 0.002 0.000 0.199 6 D C 2.312 178.724 176.300 0.187 0.000 0.984 6 D CA 1.538 55.664 54.000 0.211 0.000 0.834 6 D CB -0.473 40.400 40.800 0.120 0.000 0.955 6 D HN 0.202 nan 8.370 nan 0.000 0.465 7 S N 0.440 116.199 115.700 0.098 0.000 2.356 7 S HA -0.116 4.355 4.470 0.002 0.000 0.223 7 S C 1.852 176.558 174.600 0.175 0.000 1.032 7 S CA 0.641 58.858 58.200 0.028 0.000 1.005 7 S CB -0.429 62.654 63.200 -0.196 0.000 0.867 7 S HN 0.177 nan 8.310 nan 0.000 0.449 8 F N 1.938 122.050 119.950 0.270 0.000 2.095 8 F HA -0.108 4.420 4.527 0.002 0.000 0.298 8 F C 2.458 178.518 175.800 0.434 0.000 1.104 8 F CA 1.214 59.440 58.000 0.376 0.000 1.232 8 F CB -0.654 38.567 39.000 0.368 0.000 0.987 8 F HN 0.235 nan 8.300 nan 0.000 0.475 9 E N 0.103 120.646 120.200 0.571 0.000 2.153 9 E HA -0.201 4.150 4.350 0.002 0.000 0.194 9 E C 2.232 179.118 176.600 0.477 0.000 0.988 9 E CA 1.007 57.727 56.400 0.533 0.000 0.811 9 E CB -0.363 29.555 29.700 0.364 0.000 0.746 9 E HN 0.420 nan 8.360 nan 0.000 0.466 10 L N 0.592 122.032 121.223 0.362 0.000 2.201 10 L HA -0.124 4.218 4.340 0.002 0.000 0.212 10 L C 2.122 179.119 176.870 0.213 0.000 1.105 10 L CA 0.493 55.506 54.840 0.288 0.000 0.775 10 L CB -0.129 42.120 42.059 0.316 0.000 0.913 10 L HN 0.199 nan 8.230 nan 0.000 0.440 11 L N -1.596 119.739 121.223 0.187 0.000 2.549 11 L HA -0.201 4.140 4.340 0.002 0.000 0.229 11 L C 1.990 178.865 176.870 0.008 0.000 1.158 11 L CA 0.729 55.531 54.840 -0.064 0.000 0.842 11 L CB -0.373 41.564 42.059 -0.203 0.000 0.952 11 L HN 0.262 nan 8.230 nan 0.000 0.452 12 Y N -0.509 119.951 120.300 0.267 0.000 2.420 12 Y HA -0.063 4.488 4.550 0.002 0.000 0.292 12 Y C 1.251 177.197 175.900 0.077 0.000 1.119 12 Y CA -0.206 58.042 58.100 0.246 0.000 1.229 12 Y CB -0.158 38.458 38.460 0.260 0.000 1.026 12 Y HN 0.140 nan 8.280 nan 0.000 0.554 13 D N 0.602 121.104 120.400 0.170 0.000 2.443 13 D HA 0.008 4.649 4.640 0.002 0.000 0.239 13 D C -0.036 176.217 176.300 -0.079 0.000 1.136 13 D CA 0.064 54.088 54.000 0.039 0.000 0.879 13 D CB 0.441 41.261 40.800 0.033 0.000 1.195 13 D HN -0.055 nan 8.370 nan 0.000 0.443 14 R N 2.540 122.957 120.500 -0.139 0.000 3.022 14 R HA -0.127 4.214 4.340 0.002 0.000 0.248 14 R C -1.896 174.255 176.300 -0.248 0.000 0.874 14 R CA 0.244 56.208 56.100 -0.228 0.000 0.626 14 R CB -1.404 28.739 30.300 -0.263 0.000 1.255 14 R HN 0.546 nan 8.270 nan 0.000 0.496 15 P HA -0.107 nan 4.420 nan 0.000 0.219 15 P C 1.295 178.521 177.300 -0.124 0.000 1.146 15 P CA 1.802 64.808 63.100 -0.157 0.000 0.808 15 P CB 0.137 31.715 31.700 -0.204 0.000 0.779 16 G N -0.847 107.851 108.800 -0.170 0.000 3.088 16 G HA2 -0.030 3.931 3.960 0.002 0.000 0.212 16 G HA3 -0.030 3.931 3.960 0.002 0.000 0.212 16 G C 0.309 175.085 174.900 -0.208 0.000 1.173 16 G CA -0.063 44.965 45.100 -0.119 0.000 0.779 16 G HN 0.274 nan 8.290 nan 0.000 0.540 17 E N 1.178 121.163 120.200 -0.358 0.000 2.231 17 E HA 0.282 4.634 4.350 0.002 0.000 0.277 17 E C -2.130 174.355 176.600 -0.192 0.000 0.999 17 E CA -1.913 54.243 56.400 -0.406 0.000 0.827 17 E CB 1.687 31.044 29.700 -0.571 0.000 1.101 17 E HN 0.082 nan 8.360 nan 0.000 0.393 18 P HA 0.046 nan 4.420 nan 0.000 0.275 18 P C 0.190 177.353 177.300 -0.228 0.000 1.266 18 P CA -0.215 62.815 63.100 -0.117 0.000 0.793 18 P CB 0.635 32.296 31.700 -0.065 0.000 1.074 19 M N 0.192 119.640 119.600 -0.253 0.000 2.568 19 M HA 0.030 4.512 4.480 0.002 0.000 0.226 19 M C 1.430 177.596 176.300 -0.223 0.000 1.148 19 M CA -0.010 55.117 55.300 -0.288 0.000 1.007 19 M CB -0.949 31.434 32.600 -0.363 0.000 1.651 19 M HN 0.230 nan 8.290 nan 0.000 0.488 20 I N 1.222 121.637 120.570 -0.258 0.000 2.179 20 I HA -0.204 3.967 4.170 0.002 0.000 0.242 20 I C 1.382 177.373 176.117 -0.209 0.000 1.088 20 I CA 0.972 62.135 61.300 -0.228 0.000 1.357 20 I CB -1.298 36.472 38.000 -0.384 0.000 1.051 20 I HN 0.369 nan 8.210 nan 0.000 0.409 21 N N 1.320 119.747 118.700 -0.455 0.000 2.478 21 N HA 0.046 4.788 4.740 0.002 0.000 0.275 21 N C 0.114 175.421 175.510 -0.337 0.000 1.221 21 N CA -0.228 52.370 53.050 -0.753 0.000 0.979 21 N CB 0.135 37.840 38.487 -1.303 0.000 1.202 21 N HN 0.148 nan 8.380 nan 0.000 0.564 22 T N -2.289 112.112 114.554 -0.256 0.000 2.802 22 T HA 0.257 4.608 4.350 0.002 0.000 0.305 22 T C -0.034 174.613 174.700 -0.087 0.000 1.053 22 T CA -0.286 61.761 62.100 -0.087 0.000 1.058 22 T CB 0.399 69.248 68.868 -0.031 0.000 0.988 22 T HN 0.416 nan 8.240 nan 0.000 0.539 23 K N 0.464 120.863 120.400 -0.000 0.000 2.385 23 K HA 0.691 5.012 4.320 0.002 0.000 0.248 23 K C 0.387 177.003 176.600 0.028 0.000 0.955 23 K CA -0.105 56.183 56.287 0.001 0.000 0.816 23 K CB 1.685 34.211 32.500 0.044 0.000 1.250 23 K HN 1.356 nan 8.250 nan 0.000 0.434 24 G N 1.516 110.325 108.800 0.014 0.000 2.733 24 G HA2 -0.198 3.763 3.960 0.002 0.000 0.686 24 G HA3 -0.198 3.763 3.960 0.002 0.000 0.686 24 G C 0.510 175.416 174.900 0.010 0.000 1.373 24 G CA -0.460 44.656 45.100 0.027 0.000 0.838 24 G HN 0.523 nan 8.290 nan 0.000 0.588 25 E N 0.024 120.232 120.200 0.014 0.000 2.187 25 E HA -0.126 4.225 4.350 0.002 0.000 0.199 25 E C 1.715 178.322 176.600 0.012 0.000 1.004 25 E CA 1.744 58.149 56.400 0.009 0.000 0.813 25 E CB -0.027 29.682 29.700 0.016 0.000 0.736 25 E HN 0.554 nan 8.360 nan 0.000 0.468 26 D N 0.332 120.741 120.400 0.016 0.000 2.328 26 D HA -0.016 4.625 4.640 0.002 0.000 0.221 26 D C -0.225 176.080 176.300 0.008 0.000 1.072 26 D CA 0.030 54.038 54.000 0.014 0.000 0.850 26 D CB 0.316 41.125 40.800 0.015 0.000 0.922 26 D HN -0.076 nan 8.370 nan 0.000 0.516 27 K N 0.258 120.663 120.400 0.008 0.000 3.939 27 K HA -0.121 4.200 4.320 0.002 0.000 0.281 27 K C -0.744 175.857 176.600 0.001 0.000 0.981 27 K CA 0.170 56.460 56.287 0.006 0.000 0.833 27 K CB -2.043 30.466 32.500 0.015 0.000 1.501 27 K HN 0.045 nan 8.250 nan 0.000 0.445 28 V N 2.154 122.067 119.914 -0.002 0.000 2.427 28 V HA 0.393 4.514 4.120 0.002 0.000 0.286 28 V C 0.539 176.622 176.094 -0.019 0.000 1.034 28 V CA -0.956 61.324 62.300 -0.034 0.000 0.893 28 V CB 1.747 33.535 31.823 -0.057 0.000 0.982 28 V HN 0.417 nan 8.190 nan 0.000 0.452 29 L N 5.176 126.367 121.223 -0.053 0.000 2.289 29 L HA 0.566 4.907 4.340 0.002 0.000 0.285 29 L C -0.646 176.165 176.870 -0.099 0.000 1.049 29 L CA 0.171 55.005 54.840 -0.010 0.000 0.804 29 L CB 0.901 42.961 42.059 0.003 0.000 1.195 29 L HN 0.483 nan 8.230 nan 0.000 0.428 30 F N 3.783 123.661 119.950 -0.120 0.000 2.421 30 F HA 0.246 4.774 4.527 0.002 0.000 0.358 30 F C 0.814 176.532 175.800 -0.138 0.000 1.115 30 F CA -0.431 57.474 58.000 -0.157 0.000 1.160 30 F CB 0.598 39.465 39.000 -0.222 0.000 1.123 30 F HN 0.396 nan 8.300 nan 0.000 0.508 31 E N 5.447 125.631 120.200 -0.027 0.000 2.159 31 E HA 0.130 4.481 4.350 0.002 0.000 0.272 31 E C -0.171 176.423 176.600 -0.010 0.000 1.138 31 E CA -0.043 56.348 56.400 -0.015 0.000 0.915 31 E CB 0.625 30.306 29.700 -0.031 0.000 1.028 31 E HN 0.550 nan 8.360 nan 0.000 0.423 32 L N 2.566 123.801 121.223 0.020 0.000 2.418 32 L HA 0.288 4.629 4.340 0.002 0.000 0.265 32 L C 1.115 178.073 176.870 0.147 0.000 1.143 32 L CA -0.284 54.595 54.840 0.065 0.000 0.809 32 L CB 0.807 42.907 42.059 0.069 0.000 1.124 32 L HN 0.486 nan 8.230 nan 0.000 0.456 33 T N -3.099 111.635 114.554 0.301 0.000 2.888 33 T HA 0.236 4.587 4.350 0.002 0.000 0.288 33 T C 0.629 175.447 174.700 0.198 0.000 1.063 33 T CA -0.690 61.548 62.100 0.230 0.000 1.010 33 T CB 1.831 70.843 68.868 0.241 0.000 1.214 33 T HN 0.546 nan 8.240 nan 0.000 0.533 34 E N 0.368 120.631 120.200 0.104 0.000 2.114 34 E HA -0.233 4.118 4.350 0.002 0.000 0.199 34 E C 2.078 178.689 176.600 0.019 0.000 1.008 34 E CA 1.993 58.429 56.400 0.060 0.000 0.810 34 E CB -0.459 29.260 29.700 0.032 0.000 0.739 34 E HN 0.714 nan 8.360 nan 0.000 0.456 35 Q N -1.397 118.359 119.800 -0.073 0.000 2.291 35 Q HA -0.132 4.209 4.340 0.002 0.000 0.206 35 Q C 0.866 176.694 176.000 -0.288 0.000 0.976 35 Q CA 0.972 56.621 55.803 -0.256 0.000 0.875 35 Q CB -0.074 28.336 28.738 -0.546 0.000 0.927 35 Q HN 0.378 nan 8.270 nan 0.000 0.450 36 F N 0.042 120.055 119.950 0.106 0.000 2.639 36 F HA 0.236 4.764 4.527 0.002 0.000 0.300 36 F C 0.469 176.275 175.800 0.010 0.000 1.109 36 F CA -0.208 57.827 58.000 0.060 0.000 1.335 36 F CB 0.202 39.221 39.000 0.033 0.000 1.014 36 F HN -0.099 nan 8.300 nan 0.000 0.537 37 L N 0.212 121.516 121.223 0.135 0.000 2.439 37 L HA 0.505 4.846 4.340 0.002 0.000 0.259 37 L C 0.673 177.588 176.870 0.074 0.000 1.129 37 L CA -0.520 54.387 54.840 0.111 0.000 0.803 37 L CB 1.237 43.359 42.059 0.104 0.000 1.161 37 L HN 0.105 nan 8.230 nan 0.000 0.462 38 T N -3.030 111.583 114.554 0.099 0.000 2.916 38 T HA 0.410 4.762 4.350 0.002 0.000 0.292 38 T C -2.274 172.448 174.700 0.036 0.000 1.064 38 T CA -1.806 60.325 62.100 0.052 0.000 1.011 38 T CB 1.852 70.751 68.868 0.052 0.000 1.152 38 T HN 0.227 nan 8.240 nan 0.000 0.510 39 P HA -0.087 nan 4.420 nan 0.000 0.215 39 P C 1.476 178.728 177.300 -0.082 0.000 1.153 39 P CA 1.022 64.106 63.100 -0.027 0.000 0.853 39 P CB 0.104 31.787 31.700 -0.029 0.000 0.788 40 E N -0.821 119.285 120.200 -0.157 0.000 2.114 40 E HA -0.215 4.136 4.350 0.002 0.000 0.199 40 E C 0.498 176.778 176.600 -0.532 0.000 1.008 40 E CA 1.538 57.711 56.400 -0.378 0.000 0.810 40 E CB -0.694 28.695 29.700 -0.518 0.000 0.739 40 E HN 0.346 nan 8.360 nan 0.000 0.456 41 Y N -1.233 119.073 120.300 0.010 0.000 2.720 41 Y HA 0.533 5.084 4.550 0.002 0.000 0.268 41 Y C 1.297 177.209 175.900 0.021 0.000 1.142 41 Y CA 0.057 58.169 58.100 0.021 0.000 1.193 41 Y CB -0.004 38.474 38.460 0.030 0.000 1.176 41 Y HN 0.127 nan 8.280 nan 0.000 0.542 42 A N 0.389 123.260 122.820 0.084 0.000 1.933 42 A HA -0.223 4.098 4.320 0.002 0.000 0.218 42 A C 1.684 179.310 177.584 0.069 0.000 1.175 42 A CA 2.177 54.255 52.037 0.068 0.000 0.628 42 A CB -0.419 18.599 19.000 0.030 0.000 0.814 42 A HN 0.603 nan 8.150 nan 0.000 0.444 43 N N -0.673 118.065 118.700 0.062 0.000 2.282 43 N HA -0.034 4.707 4.740 0.002 0.000 0.185 43 N C 0.725 176.275 175.510 0.067 0.000 1.099 43 N CA 0.611 53.693 53.050 0.053 0.000 0.878 43 N CB 0.205 38.711 38.487 0.032 0.000 0.993 43 N HN 0.667 nan 8.380 nan 0.000 0.481 44 N N -0.803 117.961 118.700 0.106 0.000 2.145 44 N HA 0.104 4.845 4.740 0.002 0.000 0.219 44 N C 1.486 177.073 175.510 0.128 0.000 1.266 44 N CA 0.078 53.194 53.050 0.110 0.000 0.902 44 N CB -0.450 38.108 38.487 0.119 0.000 1.078 44 N HN 0.021 nan 8.380 nan 0.000 0.513 45 G N 1.808 110.705 108.800 0.163 0.000 2.446 45 G HA2 -0.141 3.820 3.960 0.002 0.000 0.217 45 G HA3 -0.141 3.820 3.960 0.002 0.000 0.217 45 G C 1.397 176.335 174.900 0.063 0.000 1.168 45 G CA 0.868 46.041 45.100 0.122 0.000 0.771 45 G HN 0.259 nan 8.290 nan 0.000 0.551 46 L N 0.017 121.281 121.223 0.069 0.000 2.109 46 L HA 0.036 4.377 4.340 0.002 0.000 0.207 46 L C 2.711 179.606 176.870 0.042 0.000 1.086 46 L CA 1.343 56.217 54.840 0.056 0.000 0.760 46 L CB -0.431 41.663 42.059 0.058 0.000 0.910 46 L HN 0.354 nan 8.230 nan 0.000 0.437 47 E N 0.948 121.170 120.200 0.035 0.000 2.085 47 E HA -0.228 4.123 4.350 0.002 0.000 0.194 47 E C 2.342 178.939 176.600 -0.005 0.000 0.994 47 E CA 1.197 57.605 56.400 0.013 0.000 0.801 47 E CB -0.047 29.659 29.700 0.009 0.000 0.743 47 E HN 0.424 nan 8.360 nan 0.000 0.453 48 L N 1.131 122.361 121.223 0.011 0.000 2.046 48 L HA -0.205 4.137 4.340 0.002 0.000 0.208 48 L C 2.769 179.692 176.870 0.089 0.000 1.077 48 L CA 1.413 56.249 54.840 -0.006 0.000 0.747 48 L CB -0.765 41.335 42.059 0.067 0.000 0.896 48 L HN 0.357 nan 8.230 nan 0.000 0.432 49 N N 0.626 119.399 118.700 0.121 0.000 2.120 49 N HA -0.217 4.524 4.740 0.002 0.000 0.188 49 N C 1.486 177.062 175.510 0.110 0.000 1.024 49 N CA 1.724 54.864 53.050 0.151 0.000 0.852 49 N CB -0.109 38.421 38.487 0.071 0.000 1.003 49 N HN 0.476 nan 8.380 nan 0.000 0.424 50 N N 0.305 119.034 118.700 0.049 0.000 2.069 50 N HA -0.136 4.606 4.740 0.002 0.000 0.191 50 N C 1.910 177.420 175.510 -0.001 0.000 1.031 50 N CA 1.076 54.139 53.050 0.022 0.000 0.852 50 N CB -0.074 38.416 38.487 0.006 0.000 1.018 50 N HN 0.260 nan 8.380 nan 0.000 0.423 51 R N 0.248 120.712 120.500 -0.060 0.000 2.083 51 R HA -0.118 4.223 4.340 0.002 0.000 0.237 51 R C 1.920 178.134 176.300 -0.143 0.000 1.137 51 R CA 1.400 57.409 56.100 -0.151 0.000 0.951 51 R CB -0.458 29.677 30.300 -0.276 0.000 0.851 51 R HN 0.210 nan 8.270 nan 0.000 0.434 52 F N -0.178 119.764 119.950 -0.014 0.000 2.134 52 F HA -0.076 4.452 4.527 0.002 0.000 0.299 52 F C 2.521 178.315 175.800 -0.011 0.000 1.097 52 F CA 1.606 59.599 58.000 -0.012 0.000 1.264 52 F CB -0.852 38.138 39.000 -0.017 0.000 1.001 52 F HN 0.148 nan 8.300 nan 0.000 0.479 53 G N -1.174 107.718 108.800 0.155 0.000 2.572 53 G HA2 -0.148 3.813 3.960 0.002 0.000 0.216 53 G HA3 -0.148 3.813 3.960 0.002 0.000 0.216 53 G C 1.096 176.022 174.900 0.044 0.000 1.133 53 G CA 0.597 45.746 45.100 0.081 0.000 0.791 53 G HN 0.202 nan 8.290 nan 0.000 0.538 54 D N 0.571 120.989 120.400 0.029 0.000 2.347 54 D HA 0.058 4.699 4.640 0.002 0.000 0.213 54 D C 1.060 177.365 176.300 0.009 0.000 0.985 54 D CA 0.144 54.148 54.000 0.008 0.000 0.879 54 D CB 0.188 40.982 40.800 -0.010 0.000 0.919 54 D HN 0.434 nan 8.370 nan 0.000 0.526 55 E N 0.699 120.914 120.200 0.025 0.000 2.404 55 E HA 0.001 4.352 4.350 0.002 0.000 0.261 55 E C 0.940 177.556 176.600 0.028 0.000 1.074 55 E CA -0.013 56.405 56.400 0.030 0.000 0.917 55 E CB 1.069 30.806 29.700 0.062 0.000 0.965 55 E HN 0.124 nan 8.360 nan 0.000 0.433 56 E N 1.621 121.835 120.200 0.022 0.000 2.058 56 E HA -0.228 4.123 4.350 0.002 0.000 0.194 56 E C 0.948 177.559 176.600 0.018 0.000 0.997 56 E CA 1.287 57.697 56.400 0.016 0.000 0.801 56 E CB 0.139 29.848 29.700 0.014 0.000 0.746 56 E HN 0.459 nan 8.360 nan 0.000 0.450 57 E N 0.212 120.427 120.200 0.025 0.000 2.502 57 E HA 0.013 4.364 4.350 0.002 0.000 0.194 57 E C -0.197 176.415 176.600 0.020 0.000 1.062 57 E CA -0.212 56.201 56.400 0.022 0.000 0.867 57 E CB 0.565 30.281 29.700 0.026 0.000 0.888 57 E HN 0.001 nan 8.360 nan 0.000 0.510 58 V N 2.705 122.633 119.914 0.023 0.000 2.485 58 V HA -0.105 4.016 4.120 0.002 0.000 0.287 58 V C 1.594 177.690 176.094 0.003 0.000 1.022 58 V CA 0.710 63.020 62.300 0.017 0.000 1.067 58 V CB 1.146 32.984 31.823 0.025 0.000 0.967 58 V HN 0.297 nan 8.190 nan 0.000 0.479 59 S N 5.555 121.253 115.700 -0.004 0.000 2.395 59 S HA 0.057 4.528 4.470 0.002 0.000 0.225 59 S C 0.716 175.303 174.600 -0.022 0.000 1.027 59 S CA 0.317 58.512 58.200 -0.009 0.000 0.965 59 S CB 0.134 63.330 63.200 -0.007 0.000 0.812 59 S HN 0.883 nan 8.310 nan 0.000 0.482 60 R N -0.573 119.904 120.500 -0.038 0.000 2.741 60 R HA 0.496 4.838 4.340 0.002 0.000 0.276 60 R C -2.196 174.051 176.300 -0.088 0.000 1.028 60 R CA -1.064 55.001 56.100 -0.059 0.000 0.865 60 R CB 0.727 30.987 30.300 -0.067 0.000 1.268 60 R HN 0.023 nan 8.270 nan 0.000 0.475 61 K N 1.544 121.881 120.400 -0.104 0.000 2.378 61 K HA 0.477 4.798 4.320 0.002 0.000 0.252 61 K C -0.634 175.851 176.600 -0.191 0.000 0.931 61 K CA -0.781 55.426 56.287 -0.134 0.000 0.794 61 K CB 2.459 34.910 32.500 -0.081 0.000 1.181 61 K HN 0.419 nan 8.250 nan 0.000 0.425 62 I N 3.872 124.257 120.570 -0.309 0.000 2.325 62 I HA 0.203 4.375 4.170 0.002 0.000 0.291 62 I C -0.151 175.821 176.117 -0.242 0.000 1.019 62 I CA -0.776 60.302 61.300 -0.370 0.000 1.302 62 I CB 0.634 38.185 38.000 -0.748 0.000 1.401 62 I HN 0.348 nan 8.210 nan 0.000 0.485 63 I N 7.518 127.991 120.570 -0.162 0.000 2.342 63 I HA 0.235 4.406 4.170 0.002 0.000 0.291 63 I C -0.081 175.983 176.117 -0.088 0.000 1.010 63 I CA 0.079 61.321 61.300 -0.096 0.000 1.308 63 I CB 0.737 38.701 38.000 -0.060 0.000 1.400 63 I HN 0.343 nan 8.210 nan 0.000 0.488 64 L N 6.334 127.524 121.223 -0.056 0.000 2.325 64 L HA 0.425 4.767 4.340 0.002 0.000 0.279 64 L C 0.407 177.308 176.870 0.052 0.000 1.054 64 L CA -0.828 53.993 54.840 -0.030 0.000 0.804 64 L CB 0.986 42.979 42.059 -0.111 0.000 1.200 64 L HN 0.520 nan 8.230 nan 0.000 0.436 65 K N 2.250 122.686 120.400 0.060 0.000 2.350 65 K HA 0.026 4.347 4.320 0.002 0.000 0.279 65 K C 0.027 176.705 176.600 0.131 0.000 1.027 65 K CA -0.407 55.925 56.287 0.074 0.000 0.969 65 K CB 0.538 33.071 32.500 0.055 0.000 0.954 65 K HN 0.499 nan 8.250 nan 0.000 0.474 66 N N 3.335 122.094 118.700 0.098 0.000 2.356 66 N HA -0.058 4.683 4.740 0.002 0.000 0.252 66 N C -0.879 174.659 175.510 0.045 0.000 1.241 66 N CA 0.202 53.299 53.050 0.079 0.000 0.861 66 N CB 0.302 38.810 38.487 0.035 0.000 1.075 66 N HN 0.414 nan 8.380 nan 0.000 0.461 67 L N 3.120 124.340 121.223 -0.006 0.000 2.278 67 L HA 0.154 4.495 4.340 0.002 0.000 0.287 67 L C 0.834 177.654 176.870 -0.083 0.000 1.072 67 L CA -0.481 54.324 54.840 -0.058 0.000 0.819 67 L CB 0.842 42.810 42.059 -0.151 0.000 1.176 67 L HN 0.641 nan 8.230 nan 0.000 0.435 68 D N 2.110 122.476 120.400 -0.057 0.000 2.178 68 D HA -0.036 4.605 4.640 0.002 0.000 0.202 68 D C 0.278 176.528 176.300 -0.084 0.000 0.974 68 D CA 1.462 55.427 54.000 -0.057 0.000 0.841 68 D CB 0.294 41.074 40.800 -0.034 0.000 0.953 68 D HN 0.409 nan 8.370 nan 0.000 0.478 69 K N 0.517 120.852 120.400 -0.109 0.000 2.471 69 K HA 0.299 4.620 4.320 0.002 0.000 0.252 69 K C -0.760 175.702 176.600 -0.230 0.000 0.938 69 K CA -0.784 55.418 56.287 -0.142 0.000 0.796 69 K CB 2.736 35.169 32.500 -0.111 0.000 1.161 69 K HN -0.207 nan 8.250 nan 0.000 0.425 70 I N 4.279 124.676 120.570 -0.289 0.000 2.517 70 I HA 0.106 4.277 4.170 0.002 0.000 0.285 70 I C -1.922 173.901 176.117 -0.489 0.000 1.106 70 I CA -2.460 58.547 61.300 -0.488 0.000 1.402 70 I CB -0.270 37.479 38.000 -0.418 0.000 1.399 70 I HN 0.324 nan 8.210 nan 0.000 0.535 71 P HA 0.074 nan 4.420 nan 0.000 0.265 71 P C -0.603 176.301 177.300 -0.660 0.000 1.187 71 P CA 0.111 62.859 63.100 -0.586 0.000 0.766 71 P CB 0.484 31.864 31.700 -0.534 0.000 0.820 72 E N 1.534 121.371 120.200 -0.605 0.000 2.166 72 E HA 0.358 4.710 4.350 0.002 0.000 0.275 72 E C -0.846 175.462 176.600 -0.487 0.000 0.941 72 E CA -0.305 55.843 56.400 -0.421 0.000 0.784 72 E CB 0.729 30.311 29.700 -0.197 0.000 1.115 72 E HN 0.320 nan 8.360 nan 0.000 0.399 73 F N 3.294 123.291 119.950 0.079 0.000 2.623 73 F HA 0.239 4.767 4.527 0.002 0.000 0.361 73 F C -1.740 174.093 175.800 0.054 0.000 1.469 73 F CA -2.019 56.025 58.000 0.073 0.000 1.126 73 F CB 0.774 39.829 39.000 0.091 0.000 1.221 73 F HN 0.365 nan 8.300 nan 0.000 0.536 74 P HA -0.178 nan 4.420 nan 0.000 0.218 74 P C 1.232 178.598 177.300 0.110 0.000 1.148 74 P CA 1.625 64.793 63.100 0.113 0.000 0.822 74 P CB 0.437 32.179 31.700 0.069 0.000 0.784 75 K N -0.235 120.236 120.400 0.119 0.000 2.044 75 K HA 0.078 4.399 4.320 0.002 0.000 0.204 75 K C 2.335 178.985 176.600 0.084 0.000 1.049 75 K CA 1.239 57.583 56.287 0.094 0.000 0.945 75 K CB -0.441 32.114 32.500 0.092 0.000 0.724 75 K HN 0.003 nan 8.250 nan 0.000 0.440 76 A N 2.415 125.295 122.820 0.100 0.000 2.016 76 A HA -0.142 4.179 4.320 0.002 0.000 0.217 76 A C 1.895 179.477 177.584 -0.002 0.000 1.162 76 A CA 1.189 53.238 52.037 0.019 0.000 0.662 76 A CB -0.356 18.613 19.000 -0.052 0.000 0.812 76 A HN 0.355 nan 8.150 nan 0.000 0.450 77 K N -0.143 120.298 120.400 0.068 0.000 2.442 77 K HA -0.102 4.219 4.320 0.002 0.000 0.198 77 K C 1.342 177.960 176.600 0.031 0.000 1.042 77 K CA 1.417 57.738 56.287 0.056 0.000 0.958 77 K CB -0.212 32.359 32.500 0.118 0.000 0.766 77 K HN 0.541 nan 8.250 nan 0.000 0.474 78 Q N 0.508 120.328 119.800 0.033 0.000 2.451 78 Q HA 0.066 4.407 4.340 0.002 0.000 0.206 78 Q C -0.217 175.792 176.000 0.014 0.000 0.947 78 Q CA -0.059 55.761 55.803 0.028 0.000 0.937 78 Q CB 0.180 28.943 28.738 0.041 0.000 1.025 78 Q HN 0.222 nan 8.270 nan 0.000 0.511 79 L N 2.167 123.382 121.223 -0.014 0.000 2.278 79 L HA 0.295 4.637 4.340 0.002 0.000 0.287 79 L C -2.438 174.421 176.870 -0.017 0.000 1.072 79 L CA -2.090 52.731 54.840 -0.033 0.000 0.819 79 L CB 0.581 42.573 42.059 -0.111 0.000 1.176 79 L HN -0.177 nan 8.230 nan 0.000 0.435 80 P HA 0.155 nan 4.420 nan 0.000 0.269 80 P C -0.037 177.264 177.300 0.001 0.000 1.215 80 P CA -0.084 63.020 63.100 0.006 0.000 0.780 80 P CB 0.559 32.271 31.700 0.019 0.000 0.898 81 N N 1.196 119.895 118.700 -0.002 0.000 2.364 81 N HA -0.122 4.619 4.740 0.002 0.000 0.183 81 N C 0.585 176.107 175.510 0.020 0.000 1.022 81 N CA 1.123 54.175 53.050 0.003 0.000 0.883 81 N CB -0.431 38.057 38.487 0.001 0.000 0.965 81 N HN 0.558 nan 8.380 nan 0.000 0.438 82 D N -0.920 119.490 120.400 0.017 0.000 2.525 82 D HA 0.235 4.877 4.640 0.002 0.000 0.229 82 D C -0.100 176.203 176.300 0.004 0.000 1.202 82 D CA -0.383 53.626 54.000 0.014 0.000 0.828 82 D CB -0.262 40.544 40.800 0.009 0.000 1.008 82 D HN 0.016 nan 8.370 nan 0.000 0.493 83 A N -0.062 122.769 122.820 0.020 0.000 2.294 83 A HA 0.500 4.822 4.320 0.002 0.000 0.330 83 A C -0.290 177.320 177.584 0.043 0.000 1.133 83 A CA -0.732 51.322 52.037 0.028 0.000 0.836 83 A CB 1.021 20.062 19.000 0.069 0.000 1.190 83 A HN 0.049 nan 8.150 nan 0.000 0.492 84 D N 0.282 120.685 120.400 0.006 0.000 2.210 84 D HA 0.442 5.084 4.640 0.002 0.000 0.249 84 D C -1.283 175.290 176.300 0.454 0.000 1.062 84 D CA 0.456 54.485 54.000 0.049 0.000 0.891 84 D CB 1.573 42.126 40.800 -0.411 0.000 1.186 84 D HN 0.353 nan 8.370 nan 0.000 0.432 85 F N 1.234 121.402 119.950 0.364 0.000 2.458 85 F HA 0.420 4.948 4.527 0.002 0.000 0.336 85 F C -0.604 175.403 175.800 0.344 0.000 1.114 85 F CA -0.520 57.714 58.000 0.389 0.000 0.987 85 F CB 1.569 40.646 39.000 0.129 0.000 1.130 85 F HN 0.094 nan 8.300 nan 0.000 0.458 86 S N 6.418 121.837 115.700 -0.468 0.000 2.614 86 S HA 0.384 4.856 4.470 0.002 0.000 0.275 86 S C 0.333 174.408 174.600 -0.875 0.000 1.161 86 S CA -0.779 56.897 58.200 -0.874 0.000 0.969 86 S CB 0.979 63.500 63.200 -1.131 0.000 1.059 86 S HN 0.844 nan 8.310 nan 0.000 0.482 87 L N 3.755 124.421 121.223 -0.929 0.000 2.362 87 L HA 0.023 4.364 4.340 0.002 0.000 0.219 87 L C 1.243 177.921 176.870 -0.320 0.000 1.134 87 L CA 1.013 55.491 54.840 -0.602 0.000 0.807 87 L CB -0.523 41.157 42.059 -0.632 0.000 0.927 87 L HN 0.650 nan 8.230 nan 0.000 0.447 88 F N -0.158 119.644 119.950 -0.246 0.000 2.546 88 F HA -0.051 4.477 4.527 0.002 0.000 0.298 88 F C 0.839 176.504 175.800 -0.224 0.000 1.120 88 F CA 0.124 57.991 58.000 -0.221 0.000 1.456 88 F CB -0.409 38.418 39.000 -0.287 0.000 1.088 88 F HN -0.042 nan 8.300 nan 0.000 0.572 89 L N 1.241 122.366 121.223 -0.163 0.000 2.260 89 L HA 0.268 4.610 4.340 0.002 0.000 0.289 89 L C -1.368 175.450 176.870 -0.086 0.000 1.057 89 L CA -1.985 52.736 54.840 -0.199 0.000 0.811 89 L CB 0.544 42.286 42.059 -0.529 0.000 1.184 89 L HN -0.233 nan 8.230 nan 0.000 0.429 90 P HA -0.200 nan 4.420 nan 0.000 0.216 90 P C 1.530 178.870 177.300 0.067 0.000 1.150 90 P CA 1.532 64.650 63.100 0.029 0.000 0.843 90 P CB 0.288 31.996 31.700 0.012 0.000 0.787 91 S N -1.971 113.779 115.700 0.082 0.000 2.402 91 S HA -0.216 4.255 4.470 0.002 0.000 0.229 91 S C 1.874 176.633 174.600 0.264 0.000 1.021 91 S CA 1.078 59.374 58.200 0.159 0.000 0.974 91 S CB -1.673 61.627 63.200 0.167 0.000 0.800 91 S HN 0.340 nan 8.310 nan 0.000 0.484 92 H N 0.433 119.535 119.070 0.055 0.000 2.395 92 H HA -0.001 4.556 4.556 0.002 0.000 0.299 92 H C 2.502 177.901 175.328 0.119 0.000 1.070 92 H CA 1.314 57.431 56.048 0.115 0.000 1.356 92 H CB -0.086 29.654 29.762 -0.037 0.000 1.401 92 H HN 0.417 nan 8.280 nan 0.000 0.524 93 Q N 1.537 121.422 119.800 0.141 0.000 2.096 93 Q HA -0.171 4.170 4.340 0.002 0.000 0.204 93 Q C 1.882 177.937 176.000 0.092 0.000 0.982 93 Q CA 1.666 57.509 55.803 0.065 0.000 0.850 93 Q CB -0.012 28.754 28.738 0.047 0.000 0.901 93 Q HN 0.519 nan 8.270 nan 0.000 0.422 94 E N -0.652 119.611 120.200 0.105 0.000 2.077 94 E HA -0.193 4.158 4.350 0.002 0.000 0.193 94 E C 2.061 178.723 176.600 0.104 0.000 0.989 94 E CA 1.440 57.896 56.400 0.092 0.000 0.800 94 E CB -0.193 29.558 29.700 0.086 0.000 0.746 94 E HN 0.478 nan 8.360 nan 0.000 0.452 95 M N 0.585 120.260 119.600 0.126 0.000 2.086 95 M HA -0.148 4.333 4.480 0.002 0.000 0.261 95 M C 2.590 178.953 176.300 0.103 0.000 1.067 95 M CA 1.519 56.882 55.300 0.105 0.000 1.116 95 M CB -0.343 32.305 32.600 0.081 0.000 1.348 95 M HN 0.113 nan 8.290 nan 0.000 0.407 96 A N 0.946 123.864 122.820 0.163 0.000 1.883 96 A HA -0.201 4.120 4.320 0.002 0.000 0.217 96 A C 1.871 179.528 177.584 0.122 0.000 1.186 96 A CA 2.078 54.221 52.037 0.177 0.000 0.624 96 A CB -0.908 18.278 19.000 0.310 0.000 0.822 96 A HN 0.482 nan 8.150 nan 0.000 0.444 97 N N -0.263 118.493 118.700 0.093 0.000 2.149 97 N HA -0.173 4.569 4.740 0.002 0.000 0.188 97 N C 1.706 177.260 175.510 0.073 0.000 1.019 97 N CA 1.484 54.568 53.050 0.057 0.000 0.857 97 N CB -0.434 38.075 38.487 0.037 0.000 0.997 97 N HN 0.789 nan 8.380 nan 0.000 0.426 98 E N 0.635 120.894 120.200 0.098 0.000 2.051 98 E HA -0.121 4.231 4.350 0.002 0.000 0.192 98 E C 1.662 178.376 176.600 0.190 0.000 0.991 98 E CA 1.092 57.573 56.400 0.136 0.000 0.799 98 E CB 0.156 29.951 29.700 0.158 0.000 0.748 98 E HN 0.040 nan 8.360 nan 0.000 0.449 99 V N 1.179 121.192 119.914 0.166 0.000 2.379 99 V HA -0.230 3.892 4.120 0.002 0.000 0.245 99 V C 2.426 178.614 176.094 0.156 0.000 1.044 99 V CA 1.497 63.906 62.300 0.182 0.000 1.036 99 V CB -0.401 31.408 31.823 -0.023 0.000 0.664 99 V HN 0.313 nan 8.190 nan 0.000 0.453 100 I N 0.391 121.011 120.570 0.084 0.000 2.151 100 I HA -0.282 3.889 4.170 0.002 0.000 0.243 100 I C 2.304 178.456 176.117 0.059 0.000 1.080 100 I CA 1.756 63.080 61.300 0.040 0.000 1.339 100 I CB -0.522 37.468 38.000 -0.017 0.000 1.039 100 I HN 0.313 nan 8.210 nan 0.000 0.409 101 D N 0.366 120.807 120.400 0.069 0.000 2.123 101 D HA -0.145 4.496 4.640 0.002 0.000 0.196 101 D C 2.355 178.705 176.300 0.083 0.000 0.992 101 D CA 1.155 55.191 54.000 0.061 0.000 0.833 101 D CB -0.360 40.475 40.800 0.058 0.000 0.954 101 D HN 0.148 nan 8.370 nan 0.000 0.455 102 V N 0.903 120.899 119.914 0.136 0.000 2.295 102 V HA -0.204 3.917 4.120 0.002 0.000 0.246 102 V C 2.579 178.762 176.094 0.149 0.000 1.049 102 V CA 1.173 63.561 62.300 0.146 0.000 1.024 102 V CB -0.409 31.558 31.823 0.239 0.000 0.648 102 V HN 0.217 nan 8.190 nan 0.000 0.447 103 L N -1.213 120.115 121.223 0.175 0.000 2.156 103 L HA -0.129 4.212 4.340 0.002 0.000 0.208 103 L C 2.516 179.453 176.870 0.111 0.000 1.095 103 L CA 1.028 55.970 54.840 0.169 0.000 0.770 103 L CB -0.507 41.663 42.059 0.184 0.000 0.914 103 L HN 0.300 nan 8.230 nan 0.000 0.439 104 M N -0.884 118.762 119.600 0.076 0.000 2.319 104 M HA -0.076 4.406 4.480 0.002 0.000 0.265 104 M C 2.304 178.632 176.300 0.047 0.000 1.068 104 M CA 1.182 56.511 55.300 0.048 0.000 1.118 104 M CB -0.913 31.700 32.600 0.021 0.000 1.395 104 M HN 0.087 nan 8.290 nan 0.000 0.435 105 S N 0.077 115.808 115.700 0.052 0.000 2.489 105 S HA 0.031 4.503 4.470 0.002 0.000 0.228 105 S C 0.919 175.545 174.600 0.045 0.000 0.995 105 S CA -0.077 58.148 58.200 0.041 0.000 0.934 105 S CB -0.091 63.129 63.200 0.034 0.000 0.771 105 S HN 0.204 nan 8.310 nan 0.000 0.522 106 V N 3.616 123.569 119.914 0.064 0.000 2.617 106 V HA -0.028 4.094 4.120 0.002 0.000 0.304 106 V C 0.725 176.854 176.094 0.058 0.000 1.040 106 V CA 0.164 62.506 62.300 0.069 0.000 1.149 106 V CB -0.034 31.853 31.823 0.105 0.000 0.914 106 V HN 0.311 nan 8.190 nan 0.000 0.487 107 T N 5.257 119.840 114.554 0.049 0.000 2.849 107 T HA -0.047 4.304 4.350 0.002 0.000 0.289 107 T C 0.468 175.198 174.700 0.049 0.000 1.010 107 T CA 0.271 62.396 62.100 0.042 0.000 1.161 107 T CB -0.181 68.709 68.868 0.037 0.000 0.989 107 T HN 0.842 nan 8.240 nan 0.000 0.523 108 E N 2.826 123.050 120.200 0.040 0.000 2.652 108 E HA -0.124 4.227 4.350 0.002 0.000 0.255 108 E C 0.609 177.236 176.600 0.046 0.000 0.952 108 E CA 0.456 56.879 56.400 0.039 0.000 0.947 108 E CB -0.136 29.580 29.700 0.028 0.000 0.912 108 E HN 0.792 nan 8.360 nan 0.000 0.489 109 N N 2.247 120.982 118.700 0.057 0.000 2.965 109 N HA -0.173 4.569 4.740 0.002 0.000 0.232 109 N C -0.809 174.745 175.510 0.074 0.000 0.913 109 N CA 0.412 53.502 53.050 0.067 0.000 0.981 109 N CB -0.463 38.056 38.487 0.054 0.000 1.077 109 N HN 0.469 nan 8.380 nan 0.000 0.589 110 Q N 1.035 120.882 119.800 0.078 0.000 3.006 110 Q HA 0.260 4.601 4.340 0.002 0.000 0.260 110 Q C 1.071 177.143 176.000 0.120 0.000 1.356 110 Q CA 0.073 55.925 55.803 0.081 0.000 1.070 110 Q CB 0.237 29.016 28.738 0.068 0.000 1.507 110 Q HN 0.533 nan 8.270 nan 0.000 0.568 111 L N -0.331 120.972 121.223 0.133 0.000 2.156 111 L HA -0.159 4.182 4.340 0.002 0.000 0.208 111 L C 2.154 179.152 176.870 0.214 0.000 1.095 111 L CA 0.954 55.933 54.840 0.233 0.000 0.770 111 L CB -0.060 42.128 42.059 0.214 0.000 0.914 111 L HN 0.426 nan 8.230 nan 0.000 0.439 112 Q N -0.092 119.766 119.800 0.097 0.000 2.084 112 Q HA -0.259 4.083 4.340 0.002 0.000 0.202 112 Q C 2.094 178.141 176.000 0.079 0.000 0.978 112 Q CA 1.603 57.433 55.803 0.045 0.000 0.844 112 Q CB -0.091 28.658 28.738 0.018 0.000 0.898 112 Q HN 0.507 nan 8.270 nan 0.000 0.426 113 E N 0.691 120.951 120.200 0.099 0.000 2.077 113 E HA -0.213 4.138 4.350 0.002 0.000 0.193 113 E C 2.033 178.727 176.600 0.158 0.000 0.989 113 E CA 0.663 57.128 56.400 0.108 0.000 0.800 113 E CB 0.022 29.773 29.700 0.085 0.000 0.746 113 E HN 0.181 nan 8.360 nan 0.000 0.452 114 L N 1.040 122.392 121.223 0.214 0.000 2.012 114 L HA -0.174 4.167 4.340 0.002 0.000 0.210 114 L C 2.407 179.498 176.870 0.368 0.000 1.073 114 L CA 1.519 56.546 54.840 0.312 0.000 0.748 114 L CB -0.744 41.541 42.059 0.376 0.000 0.891 114 L HN 0.298 nan 8.230 nan 0.000 0.431 115 L N -1.120 120.261 121.223 0.264 0.000 2.042 115 L HA -0.194 4.147 4.340 0.002 0.000 0.210 115 L C 2.482 179.380 176.870 0.046 0.000 1.076 115 L CA 2.146 56.947 54.840 -0.065 0.000 0.749 115 L CB -0.874 40.899 42.059 -0.476 0.000 0.893 115 L HN 0.298 nan 8.230 nan 0.000 0.432 116 S N -1.144 114.619 115.700 0.104 0.000 2.382 116 S HA -0.178 4.293 4.470 0.002 0.000 0.228 116 S C 1.779 176.565 174.600 0.310 0.000 1.027 116 S CA 1.646 59.972 58.200 0.210 0.000 0.991 116 S CB -0.482 62.876 63.200 0.263 0.000 0.823 116 S HN 0.628 nan 8.310 nan 0.000 0.469 117 T N 0.962 115.667 114.554 0.252 0.000 2.746 117 T HA -0.104 4.248 4.350 0.002 0.000 0.267 117 T C 2.001 176.902 174.700 0.336 0.000 1.039 117 T CA 1.300 63.564 62.100 0.274 0.000 1.142 117 T CB -0.475 68.526 68.868 0.221 0.000 0.866 117 T HN 0.458 nan 8.240 nan 0.000 0.444 118 C N 0.829 120.305 119.300 0.295 0.000 2.457 118 C HA 0.064 4.525 4.460 0.002 0.000 0.278 118 C C 2.845 177.843 174.990 0.013 0.000 1.309 118 C CA -0.100 59.078 59.018 0.267 0.000 1.735 118 C CB -1.073 26.872 27.740 0.343 0.000 1.992 118 C HN 0.348 nan 8.230 nan 0.000 0.493 119 V N -0.017 119.879 119.914 -0.029 0.000 2.287 119 V HA -0.280 3.841 4.120 0.002 0.000 0.248 119 V C 2.108 178.159 176.094 -0.071 0.000 1.053 119 V CA 2.417 64.589 62.300 -0.214 0.000 1.027 119 V CB -0.951 30.701 31.823 -0.286 0.000 0.646 119 V HN 0.605 nan 8.190 nan 0.000 0.447 120 Y N 1.230 121.621 120.300 0.152 0.000 2.097 120 Y HA -0.273 4.279 4.550 0.002 0.000 0.282 120 Y C 2.420 178.381 175.900 0.101 0.000 1.152 120 Y CA 1.874 60.105 58.100 0.219 0.000 1.136 120 Y CB -0.614 37.979 38.460 0.223 0.000 0.975 120 Y HN 0.155 nan 8.280 nan 0.000 0.498 121 A N 0.653 123.627 122.820 0.258 0.000 1.892 121 A HA -0.296 4.025 4.320 0.002 0.000 0.218 121 A C 2.355 179.733 177.584 -0.344 0.000 1.188 121 A CA 2.208 54.302 52.037 0.095 0.000 0.631 121 A CB -0.999 18.181 19.000 0.300 0.000 0.822 121 A HN 0.595 nan 8.150 nan 0.000 0.447 122 R N -0.383 119.611 120.500 -0.843 0.000 2.091 122 R HA -0.100 4.241 4.340 0.002 0.000 0.238 122 R C 1.931 177.837 176.300 -0.657 0.000 1.136 122 R CA 1.945 57.227 56.100 -1.364 0.000 0.959 122 R CB -0.418 28.862 30.300 -1.700 0.000 0.856 122 R HN 0.539 nan 8.270 nan 0.000 0.437 123 I N 0.627 120.907 120.570 -0.485 0.000 2.315 123 I HA -0.198 3.974 4.170 0.002 0.000 0.248 123 I C 0.946 176.893 176.117 -0.283 0.000 1.117 123 I CA 1.374 62.474 61.300 -0.332 0.000 1.404 123 I CB -0.092 37.758 38.000 -0.249 0.000 1.071 123 I HN 0.295 nan 8.210 nan 0.000 0.419 124 N N -0.369 118.125 118.700 -0.344 0.000 2.280 124 N HA 0.287 5.028 4.740 0.002 0.000 0.192 124 N C -0.460 174.942 175.510 -0.181 0.000 1.109 124 N CA 0.119 53.014 53.050 -0.258 0.000 0.855 124 N CB 0.577 38.856 38.487 -0.348 0.000 0.974 124 N HN 0.132 nan 8.380 nan 0.000 0.482 125 L N -0.434 120.661 121.223 -0.213 0.000 2.333 125 L HA 0.335 4.676 4.340 0.002 0.000 0.263 125 L C -0.014 176.787 176.870 -0.115 0.000 1.014 125 L CA -1.195 53.538 54.840 -0.179 0.000 0.820 125 L CB 1.356 43.273 42.059 -0.236 0.000 1.352 125 L HN 0.099 nan 8.230 nan 0.000 0.421 126 N N 2.778 121.422 118.700 -0.093 0.000 2.357 126 N HA -0.027 4.714 4.740 0.002 0.000 0.257 126 N C -1.856 173.655 175.510 0.003 0.000 1.250 126 N CA -0.703 52.318 53.050 -0.049 0.000 0.862 126 N CB 1.337 39.781 38.487 -0.072 0.000 1.066 126 N HN 0.356 nan 8.380 nan 0.000 0.468 127 P HA -0.140 nan 4.420 nan 0.000 0.217 127 P C 0.768 178.247 177.300 0.299 0.000 1.150 127 P CA 1.499 64.722 63.100 0.204 0.000 0.832 127 P CB 0.323 32.154 31.700 0.217 0.000 0.787 128 Q N -0.723 119.175 119.800 0.164 0.000 2.083 128 Q HA -0.097 4.244 4.340 0.002 0.000 0.198 128 Q C 2.309 178.224 176.000 -0.142 0.000 0.969 128 Q CA 0.759 56.593 55.803 0.052 0.000 0.838 128 Q CB -0.771 28.003 28.738 0.059 0.000 0.900 128 Q HN 0.124 nan 8.270 nan 0.000 0.436 129 L N 0.489 121.408 121.223 -0.508 0.000 1.989 129 L HA -0.194 4.147 4.340 0.002 0.000 0.211 129 L C 2.109 178.786 176.870 -0.323 0.000 1.071 129 L CA 1.734 56.013 54.840 -0.934 0.000 0.749 129 L CB -0.729 40.875 42.059 -0.758 0.000 0.890 129 L HN 0.187 nan 8.230 nan 0.000 0.431 130 F N 0.788 120.611 119.950 -0.212 0.000 2.065 130 F HA -0.308 4.220 4.527 0.002 0.000 0.298 130 F C 2.555 178.387 175.800 0.053 0.000 1.112 130 F CA 2.266 60.199 58.000 -0.112 0.000 1.212 130 F CB -0.843 38.071 39.000 -0.143 0.000 0.975 130 F HN 0.410 nan 8.300 nan 0.000 0.476 131 N N -0.442 118.268 118.700 0.017 0.000 2.104 131 N HA -0.307 4.434 4.740 0.002 0.000 0.190 131 N C 2.100 177.717 175.510 0.178 0.000 1.024 131 N CA 1.904 55.052 53.050 0.164 0.000 0.853 131 N CB -0.782 38.100 38.487 0.659 0.000 1.008 131 N HN 0.546 nan 8.380 nan 0.000 0.424 132 Y N 1.512 121.858 120.300 0.077 0.000 2.114 132 Y HA -0.171 4.381 4.550 0.002 0.000 0.284 132 Y C 2.812 178.695 175.900 -0.028 0.000 1.143 132 Y CA 1.871 60.033 58.100 0.104 0.000 1.135 132 Y CB -0.805 37.758 38.460 0.171 0.000 0.980 132 Y HN 0.156 nan 8.280 nan 0.000 0.499 133 C N -0.381 118.843 119.300 -0.126 0.000 2.429 133 C HA -0.177 4.284 4.460 0.002 0.000 0.277 133 C C 2.487 177.354 174.990 -0.205 0.000 1.262 133 C CA 1.166 60.069 59.018 -0.192 0.000 1.733 133 C CB -1.814 25.882 27.740 -0.074 0.000 2.010 133 C HN 0.750 nan 8.230 nan 0.000 0.483 134 Y N 2.194 122.204 120.300 -0.482 0.000 2.181 134 Y HA -0.183 4.368 4.550 0.002 0.000 0.288 134 Y C 2.569 178.330 175.900 -0.231 0.000 1.146 134 Y CA 2.100 59.917 58.100 -0.473 0.000 1.164 134 Y CB -0.998 36.821 38.460 -1.068 0.000 0.982 134 Y HN 0.282 nan 8.280 nan 0.000 0.515 135 T N -0.339 114.098 114.554 -0.196 0.000 2.746 135 T HA -0.156 4.195 4.350 0.002 0.000 0.267 135 T C 2.141 176.700 174.700 -0.234 0.000 1.039 135 T CA 1.659 63.674 62.100 -0.141 0.000 1.142 135 T CB -0.712 68.174 68.868 0.031 0.000 0.866 135 T HN 0.198 nan 8.240 nan 0.000 0.444 136 V N 1.536 121.251 119.914 -0.332 0.000 2.358 136 V HA -0.127 3.995 4.120 0.002 0.000 0.246 136 V C 2.856 178.917 176.094 -0.055 0.000 1.047 136 V CA 1.611 63.756 62.300 -0.258 0.000 1.035 136 V CB -1.145 30.396 31.823 -0.471 0.000 0.658 136 V HN 0.517 nan 8.190 nan 0.000 0.452 137 A N -0.007 122.744 122.820 -0.116 0.000 1.877 137 A HA -0.179 4.142 4.320 0.002 0.000 0.216 137 A C 2.183 179.713 177.584 -0.089 0.000 1.186 137 A CA 1.926 53.931 52.037 -0.054 0.000 0.620 137 A CB -0.566 18.423 19.000 -0.017 0.000 0.822 137 A HN 0.482 nan 8.150 nan 0.000 0.443 138 I N -0.634 119.817 120.570 -0.198 0.000 2.208 138 I HA -0.335 3.836 4.170 0.002 0.000 0.245 138 I C 2.696 178.706 176.117 -0.178 0.000 1.097 138 I CA 1.749 62.908 61.300 -0.234 0.000 1.363 138 I CB -0.288 37.518 38.000 -0.324 0.000 1.051 138 I HN 0.355 nan 8.210 nan 0.000 0.413 139 M N -0.854 118.640 119.600 -0.177 0.000 2.213 139 M HA -0.189 4.293 4.480 0.002 0.000 0.263 139 M C 1.887 177.944 176.300 -0.406 0.000 1.062 139 M CA 1.533 56.670 55.300 -0.270 0.000 1.105 139 M CB -0.395 31.998 32.600 -0.344 0.000 1.385 139 M HN 0.313 nan 8.290 nan 0.000 0.417 140 H N -1.179 117.826 119.070 -0.109 0.000 2.750 140 H HA 0.256 4.813 4.556 0.002 0.000 0.263 140 H C 0.455 175.741 175.328 -0.070 0.000 0.964 140 H CA -0.061 55.936 56.048 -0.085 0.000 1.205 140 H CB 0.423 30.125 29.762 -0.099 0.000 1.454 140 H HN 0.280 nan 8.280 nan 0.000 0.503 141 R N 1.273 121.775 120.500 0.003 0.000 2.679 141 R HA 0.134 4.475 4.340 0.002 0.000 0.269 141 R C 0.979 177.255 176.300 -0.040 0.000 1.076 141 R CA -0.345 55.746 56.100 -0.014 0.000 1.160 141 R CB 1.183 31.467 30.300 -0.027 0.000 1.054 141 R HN 0.034 nan 8.270 nan 0.000 0.507 142 R N 1.343 121.828 120.500 -0.025 0.000 2.297 142 R HA -0.038 4.303 4.340 0.002 0.000 0.197 142 R C 0.387 176.669 176.300 -0.030 0.000 0.943 142 R CA 0.744 56.824 56.100 -0.032 0.000 1.038 142 R CB -0.034 30.255 30.300 -0.018 0.000 0.957 142 R HN 0.682 nan 8.270 nan 0.000 0.484 143 D N -1.285 119.103 120.400 -0.020 0.000 2.407 143 D HA -0.040 4.601 4.640 0.002 0.000 0.208 143 D C 0.863 177.164 176.300 0.002 0.000 1.083 143 D CA 0.266 54.273 54.000 0.012 0.000 0.844 143 D CB -0.078 40.752 40.800 0.049 0.000 0.967 143 D HN 0.012 nan 8.370 nan 0.000 0.506 144 T N -3.283 111.221 114.554 -0.082 0.000 3.186 144 T HA 0.353 4.704 4.350 0.002 0.000 0.257 144 T C 1.829 176.415 174.700 -0.190 0.000 1.029 144 T CA -0.012 61.996 62.100 -0.154 0.000 0.916 144 T CB 0.272 68.998 68.868 -0.237 0.000 1.041 144 T HN 0.098 nan 8.240 nan 0.000 0.562 145 G N 2.416 111.106 108.800 -0.183 0.000 2.475 145 G HA2 -0.188 3.773 3.960 0.002 0.000 0.220 145 G HA3 -0.188 3.773 3.960 0.002 0.000 0.220 145 G C 1.474 176.212 174.900 -0.270 0.000 1.125 145 G CA 0.341 45.321 45.100 -0.200 0.000 0.755 145 G HN 0.531 nan 8.290 nan 0.000 0.565 146 K N -0.271 119.849 120.400 -0.465 0.000 2.444 146 K HA 0.186 4.508 4.320 0.002 0.000 0.193 146 K C 0.092 176.433 176.600 -0.432 0.000 1.024 146 K CA -0.305 55.615 56.287 -0.610 0.000 1.077 146 K CB 0.685 32.472 32.500 -1.189 0.000 0.833 146 K HN 0.150 nan 8.250 nan 0.000 0.517 147 V N 2.732 122.496 119.914 -0.250 0.000 2.455 147 V HA 0.101 4.223 4.120 0.002 0.000 0.273 147 V C 0.273 176.358 176.094 -0.015 0.000 1.045 147 V CA -0.397 61.892 62.300 -0.018 0.000 0.976 147 V CB 0.730 32.560 31.823 0.010 0.000 0.993 147 V HN 0.188 nan 8.190 nan 0.000 0.475 148 R N 3.626 124.151 120.500 0.041 0.000 2.248 148 R HA 0.357 4.698 4.340 0.002 0.000 0.328 148 R C -0.602 175.705 176.300 0.013 0.000 1.067 148 R CA -0.490 55.620 56.100 0.017 0.000 0.924 148 R CB 0.783 31.094 30.300 0.019 0.000 1.013 148 R HN 0.560 nan 8.270 nan 0.000 0.454 149 V N 4.822 124.708 119.914 -0.045 0.000 2.493 149 V HA -0.076 4.046 4.120 0.002 0.000 0.292 149 V C 0.677 176.597 176.094 -0.289 0.000 1.016 149 V CA 0.199 62.383 62.300 -0.193 0.000 1.097 149 V CB 0.524 32.312 31.823 -0.058 0.000 0.947 149 V HN 0.603 nan 8.190 nan 0.000 0.479 150 Q N 3.486 122.890 119.800 -0.660 0.000 2.364 150 Q HA 0.073 4.415 4.340 0.002 0.000 0.267 150 Q C 0.580 176.485 176.000 -0.157 0.000 0.999 150 Q CA -0.080 55.521 55.803 -0.336 0.000 0.886 150 Q CB 0.171 28.727 28.738 -0.304 0.000 1.243 150 Q HN 0.760 nan 8.270 nan 0.000 0.415 151 N N 1.868 120.545 118.700 -0.037 0.000 2.301 151 N HA -0.177 4.564 4.740 0.002 0.000 0.267 151 N C 0.381 175.932 175.510 0.068 0.000 1.304 151 N CA 0.372 53.440 53.050 0.030 0.000 0.851 151 N CB 0.284 38.777 38.487 0.009 0.000 1.070 151 N HN 0.531 nan 8.380 nan 0.000 0.483 152 Y N 4.271 124.548 120.300 -0.038 0.000 2.293 152 Y HA -0.062 4.489 4.550 0.002 0.000 0.291 152 Y C 2.130 178.001 175.900 -0.049 0.000 1.137 152 Y CA 1.678 59.727 58.100 -0.085 0.000 1.202 152 Y CB -0.252 37.993 38.460 -0.358 0.000 0.990 152 Y HN 0.720 nan 8.280 nan 0.000 0.537 153 A N -0.246 122.428 122.820 -0.244 0.000 2.014 153 A HA -0.115 4.206 4.320 0.002 0.000 0.218 153 A C 2.078 179.601 177.584 -0.102 0.000 1.163 153 A CA 1.473 53.270 52.037 -0.400 0.000 0.652 153 A CB -0.463 18.127 19.000 -0.682 0.000 0.808 153 A HN 0.565 nan 8.150 nan 0.000 0.449 154 E N -0.419 119.746 120.200 -0.059 0.000 2.152 154 E HA -0.107 4.245 4.350 0.002 0.000 0.192 154 E C 1.573 178.136 176.600 -0.062 0.000 0.983 154 E CA 0.792 57.179 56.400 -0.021 0.000 0.818 154 E CB -0.088 29.613 29.700 0.002 0.000 0.758 154 E HN 0.522 nan 8.360 nan 0.000 0.467 155 I N -0.286 120.218 120.570 -0.110 0.000 2.400 155 I HA -0.075 4.096 4.170 0.002 0.000 0.248 155 I C 0.786 176.568 176.117 -0.559 0.000 1.109 155 I CA 1.014 62.162 61.300 -0.252 0.000 1.425 155 I CB -0.283 37.655 38.000 -0.103 0.000 1.094 155 I HN -0.044 nan 8.210 nan 0.000 0.425 156 F N 2.383 122.208 119.950 -0.208 0.000 2.530 156 F HA 0.347 4.875 4.527 0.002 0.000 0.318 156 F C -1.505 174.288 175.800 -0.012 0.000 1.356 156 F CA -1.867 56.014 58.000 -0.197 0.000 1.135 156 F CB 0.225 38.961 39.000 -0.440 0.000 1.315 156 F HN -0.060 nan 8.300 nan 0.000 0.549 157 P HA -0.132 nan 4.420 nan 0.000 0.223 157 P C 1.506 179.082 177.300 0.460 0.000 1.151 157 P CA 1.018 64.324 63.100 0.344 0.000 0.787 157 P CB 0.312 32.205 31.700 0.321 0.000 0.788 158 A N 0.958 123.977 122.820 0.332 0.000 2.070 158 A HA -0.152 4.169 4.320 0.002 0.000 0.220 158 A C 2.085 179.770 177.584 0.170 0.000 1.159 158 A CA 1.272 53.457 52.037 0.245 0.000 0.656 158 A CB -1.001 17.971 19.000 -0.047 0.000 0.800 158 A HN 0.185 nan 8.150 nan 0.000 0.453 159 K N -1.797 118.629 120.400 0.043 0.000 2.504 159 K HA 0.050 4.371 4.320 0.002 0.000 0.195 159 K C 0.079 176.270 176.600 -0.681 0.000 1.036 159 K CA 0.768 56.846 56.287 -0.349 0.000 0.984 159 K CB -0.072 32.114 32.500 -0.524 0.000 0.788 159 K HN 0.612 nan 8.250 nan 0.000 0.488 160 F N -0.684 119.293 119.950 0.045 0.000 2.831 160 F HA 0.195 4.723 4.527 0.002 0.000 0.334 160 F C 0.174 175.992 175.800 0.030 0.000 1.071 160 F CA -0.526 57.485 58.000 0.018 0.000 1.172 160 F CB 0.611 39.597 39.000 -0.024 0.000 1.054 160 F HN -0.199 nan 8.300 nan 0.000 0.572 161 L N -0.062 121.282 121.223 0.200 0.000 2.303 161 L HA 0.335 4.676 4.340 0.002 0.000 0.266 161 L C -0.234 176.667 176.870 0.052 0.000 1.011 161 L CA -1.058 53.816 54.840 0.058 0.000 0.818 161 L CB 0.637 42.699 42.059 0.005 0.000 1.326 161 L HN -0.203 nan 8.230 nan 0.000 0.435 162 D N 0.129 120.383 120.400 -0.242 0.000 2.661 162 D HA -0.102 4.540 4.640 0.002 0.000 0.244 162 D C 1.372 177.657 176.300 -0.024 0.000 1.196 162 D CA 0.824 54.639 54.000 -0.308 0.000 0.881 162 D CB 0.812 41.104 40.800 -0.847 0.000 1.141 162 D HN 0.596 nan 8.370 nan 0.000 0.530 163 S N 3.426 119.228 115.700 0.170 0.000 2.407 163 S HA -0.327 4.144 4.470 0.002 0.000 0.235 163 S C 1.504 176.242 174.600 0.230 0.000 1.036 163 S CA 1.357 59.750 58.200 0.322 0.000 1.013 163 S CB -0.331 63.014 63.200 0.242 0.000 0.820 163 S HN 0.709 nan 8.310 nan 0.000 0.476 164 Q N 0.038 119.876 119.800 0.064 0.000 2.500 164 Q HA 0.087 4.428 4.340 0.002 0.000 0.213 164 Q C 2.108 178.068 176.000 -0.066 0.000 0.974 164 Q CA 0.864 56.678 55.803 0.019 0.000 0.918 164 Q CB -0.346 28.394 28.738 0.004 0.000 0.980 164 Q HN 0.582 nan 8.270 nan 0.000 0.505 165 V N -0.313 119.471 119.914 -0.218 0.000 2.809 165 V HA -0.175 3.946 4.120 0.002 0.000 0.256 165 V C 1.292 177.157 176.094 -0.383 0.000 1.080 165 V CA 1.296 63.367 62.300 -0.382 0.000 1.102 165 V CB -0.271 31.205 31.823 -0.578 0.000 0.705 165 V HN 0.245 nan 8.190 nan 0.000 0.475 166 F N 0.347 120.302 119.950 0.008 0.000 2.234 166 F HA -0.024 4.504 4.527 0.002 0.000 0.296 166 F C 2.542 178.353 175.800 0.018 0.000 1.089 166 F CA 1.781 59.791 58.000 0.017 0.000 1.343 166 F CB -1.118 37.898 39.000 0.027 0.000 1.040 166 F HN 0.061 nan 8.300 nan 0.000 0.498 167 T N -0.459 114.191 114.554 0.160 0.000 2.821 167 T HA -0.190 4.161 4.350 0.002 0.000 0.267 167 T C 1.914 176.648 174.700 0.057 0.000 1.046 167 T CA 1.338 63.499 62.100 0.102 0.000 1.139 167 T CB -0.271 68.643 68.868 0.077 0.000 0.871 167 T HN 0.302 nan 8.240 nan 0.000 0.454 168 Q N 0.583 120.396 119.800 0.021 0.000 2.084 168 Q HA -0.028 4.313 4.340 0.002 0.000 0.202 168 Q C 2.737 178.735 176.000 -0.004 0.000 0.978 168 Q CA 1.397 57.199 55.803 -0.003 0.000 0.844 168 Q CB -0.313 28.406 28.738 -0.031 0.000 0.898 168 Q HN 0.547 nan 8.270 nan 0.000 0.426 169 A N 1.427 124.237 122.820 -0.017 0.000 1.877 169 A HA -0.216 4.105 4.320 0.002 0.000 0.216 169 A C 2.023 179.629 177.584 0.038 0.000 1.186 169 A CA 1.405 53.440 52.037 -0.003 0.000 0.620 169 A CB -0.430 18.561 19.000 -0.014 0.000 0.822 169 A HN 0.215 nan 8.150 nan 0.000 0.443 170 R N -0.726 119.818 120.500 0.073 0.000 2.081 170 R HA -0.155 4.187 4.340 0.002 0.000 0.235 170 R C 2.324 178.653 176.300 0.048 0.000 1.131 170 R CA 1.476 57.619 56.100 0.072 0.000 0.960 170 R CB -0.334 30.021 30.300 0.091 0.000 0.856 170 R HN 0.816 nan 8.270 nan 0.000 0.436 171 E N 0.814 121.038 120.200 0.040 0.000 2.051 171 E HA -0.210 4.141 4.350 0.002 0.000 0.192 171 E C 1.974 178.587 176.600 0.022 0.000 0.991 171 E CA 1.287 57.705 56.400 0.029 0.000 0.799 171 E CB -0.059 29.656 29.700 0.024 0.000 0.748 171 E HN 0.345 nan 8.360 nan 0.000 0.449 172 A N 1.248 124.078 122.820 0.016 0.000 1.883 172 A HA -0.149 4.172 4.320 0.002 0.000 0.217 172 A C 2.423 180.012 177.584 0.009 0.000 1.186 172 A CA 2.082 54.125 52.037 0.010 0.000 0.624 172 A CB -0.903 18.099 19.000 0.003 0.000 0.822 172 A HN 0.442 nan 8.150 nan 0.000 0.444 173 A N -0.602 122.224 122.820 0.010 0.000 1.969 173 A HA 0.229 4.550 4.320 0.002 0.000 0.218 173 A C 2.395 179.990 177.584 0.018 0.000 1.169 173 A CA 1.943 53.985 52.037 0.009 0.000 0.635 173 A CB -0.722 18.285 19.000 0.011 0.000 0.810 173 A HN 1.007 nan 8.150 nan 0.000 0.445 174 A N -1.006 121.829 122.820 0.025 0.000 1.935 174 A HA 0.211 4.533 4.320 0.002 0.000 0.214 174 A C 2.119 179.717 177.584 0.023 0.000 1.178 174 A CA 1.430 53.484 52.037 0.028 0.000 0.640 174 A CB -0.431 18.589 19.000 0.033 0.000 0.825 174 A HN 0.306 nan 8.150 nan 0.000 0.447 175 V N 0.070 119.996 119.914 0.020 0.000 2.500 175 V HA 0.113 4.235 4.120 0.002 0.000 0.243 175 V C 0.903 177.006 176.094 0.016 0.000 1.039 175 V CA 0.765 63.076 62.300 0.017 0.000 1.053 175 V CB -0.287 31.546 31.823 0.016 0.000 0.695 175 V HN 0.404 nan 8.190 nan 0.000 0.463 176 I N 2.185 122.764 120.570 0.015 0.000 2.331 176 I HA 0.303 4.474 4.170 0.002 0.000 0.292 176 I C -2.321 173.805 176.117 0.014 0.000 0.998 176 I CA -2.010 59.299 61.300 0.015 0.000 1.267 176 I CB 1.504 39.514 38.000 0.016 0.000 1.386 176 I HN 0.124 nan 8.210 nan 0.000 0.476 177 P HA 0.032 nan 4.420 nan 0.000 0.269 177 P C 0.143 177.450 177.300 0.013 0.000 1.215 177 P CA -0.387 62.721 63.100 0.014 0.000 0.780 177 P CB 0.468 32.177 31.700 0.015 0.000 0.898 178 K N -0.077 120.330 120.400 0.011 0.000 2.360 178 K HA -0.096 4.225 4.320 0.002 0.000 0.201 178 K C 1.016 177.624 176.600 0.012 0.000 1.046 178 K CA 1.663 57.954 56.287 0.007 0.000 0.945 178 K CB -1.089 31.414 32.500 0.005 0.000 0.750 178 K HN 0.442 nan 8.250 nan 0.000 0.464 179 T N -0.762 113.801 114.554 0.016 0.000 3.118 179 T HA 0.182 4.533 4.350 0.002 0.000 0.260 179 T C 0.728 175.441 174.700 0.022 0.000 1.139 179 T CA 0.070 62.181 62.100 0.019 0.000 1.085 179 T CB -0.308 68.570 68.868 0.017 0.000 0.934 179 T HN 0.131 nan 8.240 nan 0.000 0.518 180 I N 2.019 122.602 120.570 0.023 0.000 2.436 180 I HA 0.398 4.570 4.170 0.002 0.000 0.289 180 I C -2.628 173.510 176.117 0.035 0.000 1.010 180 I CA -3.085 58.231 61.300 0.026 0.000 1.098 180 I CB 2.140 40.153 38.000 0.022 0.000 1.266 180 I HN -0.177 nan 8.210 nan 0.000 0.434 181 P HA 0.129 nan 4.420 nan 0.000 0.265 181 P C -0.885 176.457 177.300 0.069 0.000 1.193 181 P CA -0.226 62.919 63.100 0.076 0.000 0.765 181 P CB 0.418 32.167 31.700 0.082 0.000 0.823 182 R N 1.353 121.902 120.500 0.082 0.000 2.349 182 R HA 0.393 4.734 4.340 0.002 0.000 0.299 182 R C 0.175 176.540 176.300 0.108 0.000 1.027 182 R CA -0.209 55.931 56.100 0.066 0.000 0.958 182 R CB 0.114 30.432 30.300 0.030 0.000 1.047 182 R HN 0.360 nan 8.270 nan 0.000 0.468 183 T N 5.398 119.995 114.554 0.072 0.000 2.916 183 T HA 0.134 4.486 4.350 0.002 0.000 0.303 183 T C -2.071 172.682 174.700 0.088 0.000 1.025 183 T CA -0.898 61.242 62.100 0.066 0.000 1.142 183 T CB 0.404 69.292 68.868 0.033 0.000 0.947 183 T HN 0.329 nan 8.240 nan 0.000 0.544 184 P HA 0.126 nan 4.420 nan 0.000 0.265 184 P C -0.327 177.004 177.300 0.051 0.000 1.187 184 P CA -0.134 63.029 63.100 0.106 0.000 0.766 184 P CB 0.216 31.946 31.700 0.050 0.000 0.820 185 I N 3.798 124.393 120.570 0.042 0.000 2.396 185 I HA 0.099 4.271 4.170 0.002 0.000 0.289 185 I C 0.571 176.688 176.117 0.002 0.000 1.056 185 I CA -0.213 61.087 61.300 0.001 0.000 1.365 185 I CB 0.150 38.127 38.000 -0.040 0.000 1.407 185 I HN 0.110 nan 8.210 nan 0.000 0.509 186 I N 7.051 127.618 120.570 -0.004 0.000 2.416 186 I HA 0.176 4.347 4.170 0.002 0.000 0.288 186 I C 0.240 176.355 176.117 -0.003 0.000 1.051 186 I CA -0.304 60.998 61.300 0.003 0.000 1.375 186 I CB 0.651 38.651 38.000 -0.000 0.000 1.407 186 I HN 0.314 nan 8.210 nan 0.000 0.516 187 I N 8.658 129.241 120.570 0.021 0.000 2.337 187 I HA 0.256 4.427 4.170 0.002 0.000 0.291 187 I C -1.912 174.246 176.117 0.067 0.000 1.046 187 I CA -2.392 58.908 61.300 0.001 0.000 1.324 187 I CB 0.313 38.343 38.000 0.050 0.000 1.409 187 I HN 0.199 nan 8.210 nan 0.000 0.494 188 P HA 0.221 nan 4.420 nan 0.000 0.269 188 P C 0.780 178.219 177.300 0.233 0.000 1.209 188 P CA -0.273 62.906 63.100 0.132 0.000 0.776 188 P CB 0.681 32.465 31.700 0.140 0.000 0.876 189 R N 0.782 121.370 120.500 0.148 0.000 2.083 189 R HA -0.090 4.251 4.340 0.002 0.000 0.237 189 R C -0.005 176.439 176.300 0.241 0.000 1.137 189 R CA 1.335 57.525 56.100 0.149 0.000 0.951 189 R CB -0.326 29.971 30.300 -0.006 0.000 0.851 189 R HN 0.550 nan 8.270 nan 0.000 0.434 190 D N -0.199 120.329 120.400 0.214 0.000 2.485 190 D HA 0.068 4.710 4.640 0.002 0.000 0.229 190 D C -0.028 176.358 176.300 0.144 0.000 1.101 190 D CA -0.165 53.943 54.000 0.180 0.000 0.906 190 D CB 0.783 41.619 40.800 0.059 0.000 1.019 190 D HN 0.333 nan 8.370 nan 0.000 0.516 191 Y N -0.765 119.594 120.300 0.097 0.000 2.526 191 Y HA 0.090 4.641 4.550 0.002 0.000 0.265 191 Y C 1.897 177.815 175.900 0.030 0.000 1.092 191 Y CA 0.101 58.230 58.100 0.047 0.000 1.277 191 Y CB -0.086 38.410 38.460 0.062 0.000 1.228 191 Y HN 0.092 nan 8.280 nan 0.000 0.507 192 T N -1.226 113.104 114.554 -0.373 0.000 3.043 192 T HA 0.641 4.993 4.350 0.002 0.000 0.263 192 T C 0.678 175.304 174.700 -0.124 0.000 1.094 192 T CA 0.511 62.484 62.100 -0.211 0.000 1.127 192 T CB -0.167 68.578 68.868 -0.205 0.000 0.905 192 T HN 0.620 nan 8.240 nan 0.000 0.490 193 A N 0.703 123.361 122.820 -0.271 0.000 2.483 193 A HA 0.654 4.975 4.320 0.002 0.000 0.294 193 A C -0.233 176.887 177.584 -0.773 0.000 1.077 193 A CA -0.480 51.338 52.037 -0.365 0.000 0.633 193 A CB 0.578 19.486 19.000 -0.152 0.000 1.318 193 A HN 0.565 nan 8.150 nan 0.000 0.455 194 T N -2.407 111.868 114.554 -0.465 0.000 2.919 194 T HA 0.561 4.912 4.350 0.002 0.000 0.282 194 T C -0.168 174.472 174.700 -0.099 0.000 1.020 194 T CA 0.007 61.891 62.100 -0.360 0.000 0.994 194 T CB 1.089 69.882 68.868 -0.125 0.000 1.180 194 T HN 0.330 nan 8.240 nan 0.000 0.566 195 D N 0.043 120.503 120.400 0.100 0.000 2.403 195 D HA 0.022 4.663 4.640 0.002 0.000 0.227 195 D C 1.856 178.210 176.300 0.089 0.000 0.995 195 D CA 0.325 54.420 54.000 0.158 0.000 0.928 195 D CB -0.350 40.540 40.800 0.150 0.000 0.887 195 D HN 0.433 nan 8.370 nan 0.000 0.529 196 L N 0.085 121.335 121.223 0.044 0.000 2.189 196 L HA -0.161 4.180 4.340 0.002 0.000 0.214 196 L C 1.042 177.943 176.870 0.052 0.000 1.097 196 L CA 0.806 55.667 54.840 0.034 0.000 0.764 196 L CB -0.176 41.887 42.059 0.007 0.000 0.900 196 L HN -0.037 nan 8.230 nan 0.000 0.436 197 E N 0.477 120.721 120.200 0.073 0.000 2.089 197 E HA -0.023 4.329 4.350 0.002 0.000 0.284 197 E C 1.050 177.738 176.600 0.146 0.000 1.023 197 E CA -0.169 56.297 56.400 0.110 0.000 0.819 197 E CB 0.879 30.653 29.700 0.124 0.000 1.076 197 E HN 0.246 nan 8.360 nan 0.000 0.396 198 E N 4.224 124.493 120.200 0.114 0.000 2.118 198 E HA -0.280 4.071 4.350 0.002 0.000 0.195 198 E C 0.610 177.279 176.600 0.115 0.000 0.992 198 E CA 1.165 57.627 56.400 0.104 0.000 0.804 198 E CB 0.033 29.777 29.700 0.074 0.000 0.741 198 E HN 0.543 nan 8.360 nan 0.000 0.458 199 E N 0.312 120.592 120.200 0.135 0.000 2.333 199 E HA -0.198 4.153 4.350 0.002 0.000 0.198 199 E C 1.727 178.414 176.600 0.145 0.000 1.007 199 E CA 1.078 57.557 56.400 0.133 0.000 0.845 199 E CB -0.352 29.445 29.700 0.162 0.000 0.766 199 E HN 0.538 nan 8.360 nan 0.000 0.507 200 H N 1.348 120.485 119.070 0.112 0.000 2.491 200 H HA 0.038 4.596 4.556 0.002 0.000 0.290 200 H C 1.812 177.216 175.328 0.126 0.000 1.050 200 H CA 1.170 57.288 56.048 0.117 0.000 1.309 200 H CB 0.168 29.988 29.762 0.097 0.000 1.392 200 H HN 0.004 nan 8.280 nan 0.000 0.554 201 R N -0.606 119.912 120.500 0.030 0.000 2.139 201 R HA -0.114 4.227 4.340 0.002 0.000 0.243 201 R C 1.123 177.485 176.300 0.104 0.000 1.145 201 R CA 1.242 57.378 56.100 0.061 0.000 0.976 201 R CB -0.132 30.225 30.300 0.095 0.000 0.866 201 R HN 0.264 nan 8.270 nan 0.000 0.449 202 L N 0.018 121.228 121.223 -0.023 0.000 2.591 202 L HA 0.143 4.484 4.340 0.002 0.000 0.228 202 L C 2.062 178.820 176.870 -0.187 0.000 1.133 202 L CA 0.516 55.267 54.840 -0.149 0.000 0.880 202 L CB -0.231 41.721 42.059 -0.179 0.000 1.033 202 L HN 0.095 nan 8.230 nan 0.000 0.450 203 A N 0.088 122.817 122.820 -0.152 0.000 1.917 203 A HA -0.292 4.029 4.320 0.002 0.000 0.219 203 A C 2.195 179.787 177.584 0.013 0.000 1.182 203 A CA 2.108 54.086 52.037 -0.099 0.000 0.633 203 A CB -1.039 17.792 19.000 -0.280 0.000 0.819 203 A HN 0.614 nan 8.150 nan 0.000 0.448 204 Y N -3.308 117.054 120.300 0.104 0.000 2.193 204 Y HA -0.240 4.311 4.550 0.002 0.000 0.285 204 Y C 2.138 178.258 175.900 0.366 0.000 1.166 204 Y CA 1.375 59.622 58.100 0.245 0.000 1.181 204 Y CB -0.786 37.864 38.460 0.317 0.000 0.976 204 Y HN 0.437 nan 8.280 nan 0.000 0.520 205 W N 1.492 122.436 121.300 -0.594 0.000 2.560 205 W HA 0.087 4.748 4.660 0.002 0.000 0.303 205 W C 2.537 179.016 176.519 -0.068 0.000 1.151 205 W CA 1.179 58.344 57.345 -0.300 0.000 1.426 205 W CB -0.188 28.972 29.460 -0.500 0.000 1.135 205 W HN -0.216 nan 8.180 nan 0.000 0.522 206 R N 0.299 121.002 120.500 0.339 0.000 2.103 206 R HA -0.181 4.160 4.340 0.002 0.000 0.242 206 R C 1.560 177.915 176.300 0.091 0.000 1.142 206 R CA 2.074 58.339 56.100 0.275 0.000 0.960 206 R CB -0.446 29.974 30.300 0.199 0.000 0.858 206 R HN 0.289 nan 8.270 nan 0.000 0.439 207 E N 0.292 120.550 120.200 0.096 0.000 2.463 207 E HA -0.008 4.344 4.350 0.002 0.000 0.193 207 E C -0.556 176.117 176.600 0.123 0.000 1.041 207 E CA -0.281 56.187 56.400 0.113 0.000 0.879 207 E CB 0.226 30.013 29.700 0.145 0.000 0.997 207 E HN 0.244 nan 8.360 nan 0.000 0.478 208 D N 0.201 120.643 120.400 0.071 0.000 2.493 208 D HA -0.058 4.583 4.640 0.002 0.000 0.240 208 D C 0.821 177.158 176.300 0.063 0.000 1.142 208 D CA -0.073 53.985 54.000 0.097 0.000 0.872 208 D CB 0.823 41.614 40.800 -0.014 0.000 1.173 208 D HN -0.105 nan 8.370 nan 0.000 0.467 209 L N 3.843 125.118 121.223 0.088 0.000 2.046 209 L HA 0.077 4.418 4.340 0.002 0.000 0.208 209 L C 2.497 179.368 176.870 0.002 0.000 1.077 209 L CA 1.938 56.810 54.840 0.053 0.000 0.747 209 L CB -0.733 41.244 42.059 -0.137 0.000 0.896 209 L HN 0.739 nan 8.230 nan 0.000 0.432 210 G N -0.606 108.221 108.800 0.045 0.000 2.418 210 G HA2 -0.213 3.749 3.960 0.002 0.000 0.217 210 G HA3 -0.213 3.749 3.960 0.002 0.000 0.217 210 G C 1.699 176.437 174.900 -0.271 0.000 1.158 210 G CA 0.844 45.835 45.100 -0.182 0.000 0.771 210 G HN 0.348 nan 8.290 nan 0.000 0.545 211 I N 0.714 121.052 120.570 -0.386 0.000 2.252 211 I HA -0.146 4.025 4.170 0.002 0.000 0.245 211 I C 2.537 178.597 176.117 -0.095 0.000 1.102 211 I CA 0.750 61.737 61.300 -0.521 0.000 1.385 211 I CB -0.177 37.314 38.000 -0.848 0.000 1.064 211 I HN 0.133 nan 8.210 nan 0.000 0.414 212 N N 0.726 119.431 118.700 0.007 0.000 2.188 212 N HA -0.097 4.645 4.740 0.002 0.000 0.184 212 N C 2.033 177.773 175.510 0.383 0.000 1.018 212 N CA 1.132 54.300 53.050 0.195 0.000 0.858 212 N CB -0.067 38.562 38.487 0.238 0.000 0.989 212 N HN 0.311 nan 8.380 nan 0.000 0.426 213 L N 0.748 122.160 121.223 0.315 0.000 2.012 213 L HA -0.216 4.126 4.340 0.002 0.000 0.210 213 L C 2.642 179.773 176.870 0.434 0.000 1.073 213 L CA 1.264 56.310 54.840 0.344 0.000 0.748 213 L CB -0.777 41.308 42.059 0.045 0.000 0.891 213 L HN 0.371 nan 8.230 nan 0.000 0.431 214 H N -0.712 118.490 119.070 0.220 0.000 2.319 214 H HA -0.279 4.278 4.556 0.002 0.000 0.297 214 H C 2.269 177.827 175.328 0.382 0.000 1.097 214 H CA 2.257 58.469 56.048 0.273 0.000 1.285 214 H CB -0.191 29.688 29.762 0.196 0.000 1.368 214 H HN 0.453 nan 8.280 nan 0.000 0.495 215 H N -0.784 118.347 119.070 0.102 0.000 2.321 215 H HA -0.178 4.379 4.556 0.002 0.000 0.300 215 H C 2.308 177.803 175.328 0.278 0.000 1.087 215 H CA 1.773 57.896 56.048 0.125 0.000 1.319 215 H CB -0.589 29.281 29.762 0.181 0.000 1.379 215 H HN 0.475 nan 8.280 nan 0.000 0.501 216 W N 1.566 122.951 121.300 0.142 0.000 2.317 216 W HA -0.226 4.435 4.660 0.003 0.000 0.318 216 W C 2.496 178.948 176.519 -0.112 0.000 1.227 216 W CA 2.379 59.737 57.345 0.022 0.000 1.269 216 W CB -0.761 28.703 29.460 0.008 0.000 1.155 216 W HN 0.354 nan 8.180 nan 0.000 0.484 217 H N -2.690 116.370 119.070 -0.016 0.000 2.389 217 H HA -0.158 4.399 4.556 0.002 0.000 0.299 217 H C 1.674 176.827 175.328 -0.292 0.000 1.081 217 H CA 2.189 58.094 56.048 -0.239 0.000 1.345 217 H CB -0.863 28.875 29.762 -0.041 0.000 1.393 217 H HN 0.303 nan 8.280 nan 0.000 0.520 218 W N 1.124 122.251 121.300 -0.289 0.000 2.333 218 W HA -0.233 4.429 4.660 0.003 0.000 0.316 218 W C 2.153 178.502 176.519 -0.283 0.000 1.215 218 W CA 1.887 59.059 57.345 -0.287 0.000 1.278 218 W CB -0.265 28.914 29.460 -0.468 0.000 1.154 218 W HN 0.302 nan 8.180 nan 0.000 0.486 219 H N -0.577 118.513 119.070 0.033 0.000 2.423 219 H HA -0.142 4.416 4.556 0.002 0.000 0.297 219 H C 2.110 177.261 175.328 -0.295 0.000 1.075 219 H CA 1.638 57.667 56.048 -0.031 0.000 1.342 219 H CB -0.669 29.109 29.762 0.027 0.000 1.395 219 H HN 0.202 nan 8.280 nan 0.000 0.530 220 L N 0.490 121.461 121.223 -0.420 0.000 2.046 220 L HA -0.132 4.209 4.340 0.002 0.000 0.208 220 L C 2.412 178.983 176.870 -0.498 0.000 1.077 220 L CA 1.080 55.607 54.840 -0.523 0.000 0.747 220 L CB -0.496 41.064 42.059 -0.831 0.000 0.896 220 L HN -0.031 nan 8.230 nan 0.000 0.432 221 V N -1.823 117.696 119.914 -0.658 0.000 2.453 221 V HA -0.196 3.925 4.120 0.002 0.000 0.247 221 V C 0.455 175.929 176.094 -1.034 0.000 1.048 221 V CA 1.034 62.755 62.300 -0.965 0.000 1.049 221 V CB -0.579 30.443 31.823 -1.336 0.000 0.672 221 V HN 0.360 nan 8.190 nan 0.000 0.457 222 Y N 1.067 120.957 120.300 -0.683 0.000 2.635 222 Y HA 0.387 4.938 4.550 0.002 0.000 0.373 222 Y C -2.215 173.492 175.900 -0.322 0.000 1.000 222 Y CA -3.347 54.379 58.100 -0.624 0.000 1.219 222 Y CB -0.117 37.594 38.460 -1.249 0.000 1.294 222 Y HN 0.229 nan 8.280 nan 0.000 0.612 223 P HA -0.021 nan 4.420 nan 0.000 0.272 223 P C 0.560 177.834 177.300 -0.044 0.000 1.223 223 P CA -0.083 62.943 63.100 -0.124 0.000 0.784 223 P CB 0.851 32.422 31.700 -0.216 0.000 0.923 224 F N -0.647 119.322 119.950 0.032 0.000 2.664 224 F HA 0.301 4.829 4.527 0.002 0.000 0.296 224 F C 0.810 176.604 175.800 -0.010 0.000 1.125 224 F CA -0.304 57.704 58.000 0.013 0.000 1.444 224 F CB -0.326 38.681 39.000 0.012 0.000 1.114 224 F HN 0.200 nan 8.300 nan 0.000 0.576 225 S N -0.057 115.417 115.700 -0.378 0.000 2.569 225 S HA 0.869 5.341 4.470 0.002 0.000 0.280 225 S C -1.012 173.472 174.600 -0.193 0.000 1.111 225 S CA -0.012 58.072 58.200 -0.193 0.000 0.887 225 S CB 1.431 64.530 63.200 -0.168 0.000 1.095 225 S HN 0.761 nan 8.310 nan 0.000 0.476 226 A N 1.603 124.362 122.820 -0.102 0.000 2.586 226 A HA 0.644 4.965 4.320 0.002 0.000 0.291 226 A C 0.450 178.006 177.584 -0.047 0.000 1.062 226 A CA -0.303 51.679 52.037 -0.092 0.000 0.666 226 A CB 0.440 19.361 19.000 -0.132 0.000 1.281 226 A HN 0.725 nan 8.150 nan 0.000 0.421 227 S N -0.069 115.611 115.700 -0.033 0.000 2.371 227 S HA -0.030 4.441 4.470 0.002 0.000 0.224 227 S C 0.617 175.205 174.600 -0.020 0.000 1.029 227 S CA 1.391 59.583 58.200 -0.013 0.000 0.978 227 S CB -0.139 63.062 63.200 0.001 0.000 0.833 227 S HN 0.756 nan 8.310 nan 0.000 0.466 228 D N 1.776 122.153 120.400 -0.039 0.000 2.374 228 D HA 0.105 4.747 4.640 0.002 0.000 0.240 228 D C 0.880 177.151 176.300 -0.048 0.000 1.229 228 D CA -0.094 53.881 54.000 -0.041 0.000 0.895 228 D CB 0.591 41.360 40.800 -0.050 0.000 1.046 228 D HN 0.287 nan 8.370 nan 0.000 0.498 229 E N 3.109 123.293 120.200 -0.025 0.000 2.219 229 E HA -0.254 4.098 4.350 0.002 0.000 0.198 229 E C 1.298 177.886 176.600 -0.019 0.000 0.998 229 E CA 1.055 57.445 56.400 -0.017 0.000 0.818 229 E CB 0.282 29.982 29.700 -0.000 0.000 0.741 229 E HN 0.351 nan 8.360 nan 0.000 0.477 230 K N 0.011 120.398 120.400 -0.021 0.000 2.147 230 K HA -0.116 4.205 4.320 0.002 0.000 0.205 230 K C 1.934 178.515 176.600 -0.032 0.000 1.049 230 K CA 1.180 57.459 56.287 -0.014 0.000 0.936 230 K CB -0.018 32.479 32.500 -0.005 0.000 0.722 230 K HN 0.234 nan 8.250 nan 0.000 0.446 231 I N -0.100 120.415 120.570 -0.091 0.000 2.315 231 I HA -0.250 3.922 4.170 0.002 0.000 0.248 231 I C 1.879 177.913 176.117 -0.138 0.000 1.117 231 I CA 0.896 62.083 61.300 -0.189 0.000 1.404 231 I CB -0.000 37.781 38.000 -0.364 0.000 1.071 231 I HN -0.039 nan 8.210 nan 0.000 0.419 232 V N 0.704 120.567 119.914 -0.084 0.000 2.446 232 V HA 0.007 4.128 4.120 0.002 0.000 0.244 232 V C 1.695 177.806 176.094 0.028 0.000 1.039 232 V CA 1.224 63.504 62.300 -0.034 0.000 1.045 232 V CB -0.618 31.196 31.823 -0.015 0.000 0.681 232 V HN 0.415 nan 8.190 nan 0.000 0.459 233 A N 0.939 123.776 122.820 0.027 0.000 3.074 233 A HA 0.210 4.531 4.320 0.002 0.000 0.251 233 A C 0.595 178.226 177.584 0.078 0.000 1.695 233 A CA -0.035 52.034 52.037 0.054 0.000 1.343 233 A CB -0.813 18.209 19.000 0.037 0.000 1.078 233 A HN 0.474 nan 8.150 nan 0.000 0.644 234 K N 0.264 120.737 120.400 0.122 0.000 2.107 234 K HA 0.172 4.494 4.320 0.002 0.000 0.251 234 K C -0.386 176.331 176.600 0.195 0.000 1.012 234 K CA -0.607 55.785 56.287 0.174 0.000 0.920 234 K CB 0.636 33.284 32.500 0.247 0.000 1.033 234 K HN 0.466 nan 8.250 nan 0.000 0.478 235 D N 0.983 121.504 120.400 0.201 0.000 2.401 235 D HA -0.008 4.633 4.640 0.002 0.000 0.254 235 D C -0.386 175.999 176.300 0.141 0.000 1.192 235 D CA 0.531 54.626 54.000 0.158 0.000 0.885 235 D CB 0.278 41.179 40.800 0.168 0.000 1.147 235 D HN 0.465 nan 8.370 nan 0.000 0.478 236 R N 1.374 121.921 120.500 0.078 0.000 3.627 236 R HA -0.286 4.055 4.340 0.002 0.000 0.281 236 R C 1.249 177.549 176.300 -0.000 0.000 1.140 236 R CA 1.013 57.124 56.100 0.018 0.000 0.761 236 R CB -1.499 28.777 30.300 -0.039 0.000 1.181 236 R HN 0.581 nan 8.270 nan 0.000 0.472 237 R N -0.988 119.539 120.500 0.046 0.000 2.096 237 R HA -0.066 4.275 4.340 0.002 0.000 0.235 237 R C 2.043 178.410 176.300 0.111 0.000 1.127 237 R CA 1.822 57.933 56.100 0.019 0.000 0.968 237 R CB -0.740 29.632 30.300 0.121 0.000 0.861 237 R HN 0.243 nan 8.270 nan 0.000 0.440 238 G N 0.772 109.631 108.800 0.097 0.000 2.421 238 G HA2 -0.336 3.625 3.960 0.002 0.000 0.216 238 G HA3 -0.336 3.625 3.960 0.002 0.000 0.216 238 G C 1.433 176.401 174.900 0.113 0.000 1.171 238 G CA 0.772 45.939 45.100 0.111 0.000 0.775 238 G HN 0.554 nan 8.290 nan 0.000 0.543 239 E N -0.386 119.840 120.200 0.044 0.000 2.077 239 E HA -0.114 4.237 4.350 0.002 0.000 0.193 239 E C 2.392 179.047 176.600 0.091 0.000 0.989 239 E CA 0.743 57.173 56.400 0.051 0.000 0.800 239 E CB -0.177 29.517 29.700 -0.010 0.000 0.746 239 E HN 0.307 nan 8.360 nan 0.000 0.452 240 L N 0.325 121.567 121.223 0.032 0.000 2.093 240 L HA -0.086 4.255 4.340 0.002 0.000 0.208 240 L C 2.049 178.959 176.870 0.066 0.000 1.085 240 L CA 1.461 56.325 54.840 0.041 0.000 0.755 240 L CB -0.664 41.391 42.059 -0.006 0.000 0.904 240 L HN 0.237 nan 8.230 nan 0.000 0.435 241 F N -0.481 119.517 119.950 0.080 0.000 2.095 241 F HA -0.325 4.204 4.527 0.002 0.000 0.298 241 F C 2.306 178.079 175.800 -0.045 0.000 1.104 241 F CA 2.058 60.088 58.000 0.050 0.000 1.232 241 F CB -0.611 38.520 39.000 0.219 0.000 0.987 241 F HN 0.264 nan 8.300 nan 0.000 0.475 242 F N 0.084 119.880 119.950 -0.257 0.000 2.046 242 F HA -0.260 4.268 4.527 0.002 0.000 0.297 242 F C 2.229 177.826 175.800 -0.338 0.000 1.123 242 F CA 2.173 59.757 58.000 -0.693 0.000 1.199 242 F CB -1.591 36.750 39.000 -1.098 0.000 0.972 242 F HN 0.153 nan 8.300 nan 0.000 0.474 243 Y N 0.444 120.148 120.300 -0.993 0.000 2.163 243 Y HA -0.197 4.354 4.550 0.002 0.000 0.288 243 Y C 2.637 178.093 175.900 -0.741 0.000 1.136 243 Y CA 2.137 59.614 58.100 -1.038 0.000 1.147 243 Y CB -0.736 37.442 38.460 -0.471 0.000 0.987 243 Y HN 0.190 nan 8.280 nan 0.000 0.509 244 M N -0.257 118.824 119.600 -0.865 0.000 2.065 244 M HA -0.287 4.194 4.480 0.002 0.000 0.259 244 M C 1.981 177.543 176.300 -1.229 0.000 1.069 244 M CA 2.271 56.780 55.300 -1.319 0.000 1.110 244 M CB -0.936 30.789 32.600 -1.459 0.000 1.328 244 M HN 0.465 nan 8.290 nan 0.000 0.405 245 H N -0.921 117.615 119.070 -0.890 0.000 2.423 245 H HA -0.111 4.446 4.556 0.002 0.000 0.297 245 H C 2.101 177.164 175.328 -0.442 0.000 1.075 245 H CA 1.612 57.271 56.048 -0.648 0.000 1.342 245 H CB -0.115 29.248 29.762 -0.665 0.000 1.395 245 H HN 0.429 nan 8.280 nan 0.000 0.530 246 Q N 0.689 120.236 119.800 -0.423 0.000 2.084 246 Q HA -0.188 4.154 4.340 0.002 0.000 0.202 246 Q C 1.685 177.510 176.000 -0.292 0.000 0.978 246 Q CA 1.413 57.030 55.803 -0.309 0.000 0.844 246 Q CB 0.141 28.572 28.738 -0.512 0.000 0.898 246 Q HN 0.518 nan 8.270 nan 0.000 0.426 247 Q N 0.089 119.585 119.800 -0.507 0.000 2.123 247 Q HA -0.018 4.324 4.340 0.002 0.000 0.199 247 Q C 2.290 178.144 176.000 -0.245 0.000 0.966 247 Q CA 0.691 56.267 55.803 -0.377 0.000 0.845 247 Q CB -0.148 28.304 28.738 -0.476 0.000 0.907 247 Q HN 0.472 nan 8.270 nan 0.000 0.439 248 I N 0.537 120.926 120.570 -0.301 0.000 2.163 248 I HA -0.279 3.892 4.170 0.002 0.000 0.243 248 I C 2.055 178.306 176.117 0.223 0.000 1.085 248 I CA 0.825 62.139 61.300 0.023 0.000 1.347 248 I CB -0.239 37.794 38.000 0.056 0.000 1.044 248 I HN 0.157 nan 8.210 nan 0.000 0.408 249 I N 0.921 121.566 120.570 0.124 0.000 2.252 249 I HA -0.246 3.925 4.170 0.002 0.000 0.245 249 I C 2.888 179.073 176.117 0.115 0.000 1.102 249 I CA 1.629 63.042 61.300 0.188 0.000 1.385 249 I CB -1.555 36.530 38.000 0.142 0.000 1.064 249 I HN 0.177 nan 8.210 nan 0.000 0.414 250 A N 1.032 123.866 122.820 0.022 0.000 1.883 250 A HA -0.238 4.083 4.320 0.002 0.000 0.217 250 A C 2.485 180.062 177.584 -0.013 0.000 1.186 250 A CA 1.710 53.733 52.037 -0.022 0.000 0.624 250 A CB -0.665 18.310 19.000 -0.042 0.000 0.822 250 A HN 0.339 nan 8.150 nan 0.000 0.444 251 R N -2.409 118.112 120.500 0.036 0.000 2.081 251 R HA -0.154 4.188 4.340 0.002 0.000 0.235 251 R C 2.187 178.399 176.300 -0.148 0.000 1.131 251 R CA 1.706 57.856 56.100 0.084 0.000 0.960 251 R CB -0.502 29.981 30.300 0.305 0.000 0.856 251 R HN 0.702 nan 8.270 nan 0.000 0.436 252 Y N 1.882 121.928 120.300 -0.423 0.000 2.242 252 Y HA -0.148 4.403 4.550 0.002 0.000 0.291 252 Y C 1.828 177.432 175.900 -0.493 0.000 1.137 252 Y CA 1.320 58.895 58.100 -0.875 0.000 1.181 252 Y CB -0.177 37.916 38.460 -0.612 0.000 0.989 252 Y HN -0.001 nan 8.280 nan 0.000 0.527 253 N N -0.422 118.156 118.700 -0.204 0.000 2.142 253 N HA -0.196 4.545 4.740 0.002 0.000 0.186 253 N C 1.985 177.386 175.510 -0.181 0.000 1.023 253 N CA 1.602 54.537 53.050 -0.192 0.000 0.852 253 N CB -0.918 37.535 38.487 -0.058 0.000 0.998 253 N HN 0.398 nan 8.380 nan 0.000 0.424 254 C N 1.377 120.597 119.300 -0.133 0.000 2.413 254 C HA -0.066 4.395 4.460 0.002 0.000 0.276 254 C C 2.502 177.455 174.990 -0.060 0.000 1.236 254 C CA 0.528 59.529 59.018 -0.029 0.000 1.735 254 C CB -0.718 27.076 27.740 0.089 0.000 2.031 254 C HN 0.454 nan 8.230 nan 0.000 0.474 255 E N 0.696 120.755 120.200 -0.236 0.000 2.077 255 E HA -0.134 4.217 4.350 0.002 0.000 0.193 255 E C 2.276 178.729 176.600 -0.245 0.000 0.989 255 E CA 0.984 57.233 56.400 -0.252 0.000 0.800 255 E CB -0.472 28.872 29.700 -0.595 0.000 0.746 255 E HN 0.634 nan 8.360 nan 0.000 0.452 256 R N 0.175 120.424 120.500 -0.418 0.000 2.083 256 R HA -0.134 4.207 4.340 0.002 0.000 0.237 256 R C 2.370 178.583 176.300 -0.145 0.000 1.137 256 R CA 1.088 56.986 56.100 -0.336 0.000 0.951 256 R CB -0.441 29.604 30.300 -0.424 0.000 0.851 256 R HN 0.090 nan 8.270 nan 0.000 0.434 257 L N -0.072 121.095 121.223 -0.094 0.000 2.275 257 L HA -0.142 4.200 4.340 0.002 0.000 0.215 257 L C 2.104 178.982 176.870 0.013 0.000 1.119 257 L CA 1.260 56.084 54.840 -0.025 0.000 0.790 257 L CB -0.384 41.681 42.059 0.010 0.000 0.919 257 L HN 0.258 nan 8.230 nan 0.000 0.443 258 C N -0.542 118.778 119.300 0.034 0.000 2.522 258 C HA 0.015 4.477 4.460 0.002 0.000 0.271 258 C C 1.486 176.512 174.990 0.059 0.000 1.425 258 C CA 0.329 59.388 59.018 0.068 0.000 1.751 258 C CB -1.652 26.145 27.740 0.096 0.000 1.775 258 C HN 0.558 nan 8.230 nan 0.000 0.557 259 N N -0.207 118.513 118.700 0.034 0.000 2.351 259 N HA 0.089 4.831 4.740 0.002 0.000 0.254 259 N C 0.369 175.891 175.510 0.020 0.000 1.241 259 N CA -0.009 53.069 53.050 0.045 0.000 0.883 259 N CB 0.358 38.885 38.487 0.066 0.000 1.202 259 N HN 0.104 nan 8.380 nan 0.000 0.512 260 S N 0.112 115.817 115.700 0.009 0.000 3.587 260 S HA -0.173 4.298 4.470 0.002 0.000 0.337 260 S C -0.161 174.433 174.600 -0.011 0.000 1.119 260 S CA 0.646 58.846 58.200 0.001 0.000 0.976 260 S CB -1.374 61.833 63.200 0.013 0.000 0.922 260 S HN 0.375 nan 8.310 nan 0.000 0.503 261 L N -0.027 121.177 121.223 -0.030 0.000 2.279 261 L HA 0.566 4.908 4.340 0.002 0.000 0.262 261 L C 0.493 177.333 176.870 -0.050 0.000 1.019 261 L CA -1.139 53.677 54.840 -0.041 0.000 0.823 261 L CB 1.187 43.206 42.059 -0.066 0.000 1.358 261 L HN -0.007 nan 8.230 nan 0.000 0.432 262 K N 0.453 120.830 120.400 -0.038 0.000 2.148 262 K HA 0.485 4.806 4.320 0.002 0.000 0.239 262 K C -0.573 176.010 176.600 -0.030 0.000 1.018 262 K CA -0.962 55.309 56.287 -0.026 0.000 0.923 262 K CB 0.642 33.138 32.500 -0.006 0.000 1.117 262 K HN 0.394 nan 8.250 nan 0.000 0.477 263 R N 0.739 121.244 120.500 0.007 0.000 2.583 263 R HA -0.043 4.299 4.340 0.002 0.000 0.274 263 R C 0.163 176.494 176.300 0.051 0.000 0.998 263 R CA -0.134 55.983 56.100 0.028 0.000 1.081 263 R CB 0.220 30.567 30.300 0.077 0.000 0.940 263 R HN 0.322 nan 8.270 nan 0.000 0.413 264 V N 3.553 123.520 119.914 0.087 0.000 2.673 264 V HA -0.029 4.093 4.120 0.002 0.000 0.303 264 V C 0.293 176.477 176.094 0.149 0.000 1.046 264 V CA 0.332 62.731 62.300 0.164 0.000 1.126 264 V CB 0.630 32.660 31.823 0.344 0.000 0.934 264 V HN 0.627 nan 8.190 nan 0.000 0.487 265 K N 7.105 127.594 120.400 0.148 0.000 2.258 265 K HA 0.315 4.636 4.320 0.002 0.000 0.284 265 K C 0.283 176.981 176.600 0.163 0.000 1.051 265 K CA -0.634 55.736 56.287 0.139 0.000 0.923 265 K CB 0.538 33.117 32.500 0.132 0.000 1.046 265 K HN 0.825 nan 8.250 nan 0.000 0.474 266 K N 3.429 123.927 120.400 0.164 0.000 2.414 266 K HA -0.008 4.313 4.320 0.002 0.000 0.272 266 K C -0.628 176.116 176.600 0.240 0.000 0.993 266 K CA -0.268 56.148 56.287 0.214 0.000 0.964 266 K CB 0.382 33.035 32.500 0.255 0.000 0.925 266 K HN 0.410 nan 8.250 nan 0.000 0.487 267 F N 3.639 123.632 119.950 0.072 0.000 2.351 267 F HA 0.135 4.663 4.527 0.002 0.000 0.362 267 F C 0.540 176.357 175.800 0.029 0.000 1.131 267 F CA -0.399 57.617 58.000 0.028 0.000 1.187 267 F CB 0.409 39.351 39.000 -0.097 0.000 1.434 267 F HN 0.735 nan 8.300 nan 0.000 0.553 268 S N 1.168 116.602 115.700 -0.443 0.000 2.554 268 S HA 0.202 4.674 4.470 0.002 0.000 0.227 268 S C -0.110 173.841 174.600 -1.081 0.000 1.050 268 S CA -0.271 57.453 58.200 -0.794 0.000 0.927 268 S CB 0.032 63.070 63.200 -0.270 0.000 0.859 268 S HN 0.442 nan 8.310 nan 0.000 0.494 269 D N 1.705 121.635 120.400 -0.783 0.000 2.479 269 D HA 0.170 4.811 4.640 0.002 0.000 0.218 269 D C -0.459 175.437 176.300 -0.674 0.000 1.131 269 D CA -0.371 53.259 54.000 -0.617 0.000 0.916 269 D CB 0.307 40.912 40.800 -0.324 0.000 1.022 269 D HN 0.386 nan 8.370 nan 0.000 0.515 270 W N 1.230 121.987 121.300 -0.904 0.000 2.937 270 W HA 0.016 4.677 4.660 0.002 0.000 0.245 270 W C 1.591 177.811 176.519 -0.497 0.000 1.306 270 W CA -0.210 56.489 57.345 -1.078 0.000 1.470 270 W CB -0.173 28.727 29.460 -0.934 0.000 1.132 270 W HN 0.207 nan 8.180 nan 0.000 0.675 271 R N 0.391 120.830 120.500 -0.102 0.000 2.317 271 R HA 0.108 4.449 4.340 0.002 0.000 0.208 271 R C 0.234 176.537 176.300 0.004 0.000 0.914 271 R CA 0.229 56.323 56.100 -0.009 0.000 1.060 271 R CB 0.049 30.345 30.300 -0.006 0.000 1.015 271 R HN 0.271 nan 8.270 nan 0.000 0.498 272 E N 1.958 122.150 120.200 -0.014 0.000 2.318 272 E HA 0.208 4.559 4.350 0.002 0.000 0.265 272 E C -2.313 174.342 176.600 0.092 0.000 1.069 272 E CA -2.055 54.366 56.400 0.035 0.000 0.893 272 E CB 0.570 30.284 29.700 0.024 0.000 1.076 272 E HN -0.090 nan 8.360 nan 0.000 0.414 273 P HA 0.099 nan 4.420 nan 0.000 0.272 273 P C -0.652 176.677 177.300 0.049 0.000 1.230 273 P CA 0.155 63.284 63.100 0.048 0.000 0.788 273 P CB 0.482 32.204 31.700 0.036 0.000 0.949 274 I N 3.965 124.510 120.570 -0.042 0.000 2.328 274 I HA 0.199 4.370 4.170 0.002 0.000 0.287 274 I C -1.290 174.790 176.117 -0.062 0.000 1.012 274 I CA -2.037 59.188 61.300 -0.125 0.000 1.195 274 I CB 1.867 39.553 38.000 -0.524 0.000 1.350 274 I HN 0.293 nan 8.210 nan 0.000 0.464 275 P HA -0.073 nan 4.420 nan 0.000 0.223 275 P C 0.021 177.355 177.300 0.057 0.000 1.151 275 P CA 0.908 64.037 63.100 0.047 0.000 0.787 275 P CB 0.161 31.906 31.700 0.076 0.000 0.788 276 E N 0.388 120.624 120.200 0.061 0.000 2.217 276 E HA 0.410 4.761 4.350 0.002 0.000 0.279 276 E C 0.208 176.855 176.600 0.078 0.000 1.068 276 E CA -0.196 56.268 56.400 0.107 0.000 0.882 276 E CB 0.242 30.050 29.700 0.180 0.000 1.039 276 E HN 0.154 nan 8.360 nan 0.000 0.418 277 A N 3.455 126.358 122.820 0.139 0.000 2.264 277 A HA 0.638 4.959 4.320 0.002 0.000 0.304 277 A C -1.195 176.555 177.584 0.277 0.000 1.100 277 A CA -0.336 51.804 52.037 0.171 0.000 0.839 277 A CB 0.572 19.728 19.000 0.261 0.000 1.121 277 A HN 0.578 nan 8.150 nan 0.000 0.496 278 Y N -0.631 119.673 120.300 0.008 0.000 2.376 278 Y HA 0.459 5.010 4.550 0.002 0.000 0.321 278 Y C -2.185 173.622 175.900 -0.155 0.000 1.189 278 Y CA -0.974 57.148 58.100 0.036 0.000 1.069 278 Y CB 1.155 39.636 38.460 0.036 0.000 1.292 278 Y HN 0.578 nan 8.280 nan 0.000 0.430 279 Y N 8.114 128.127 120.300 -0.479 0.000 2.575 279 Y HA 0.353 4.904 4.550 0.002 0.000 0.326 279 Y C -1.777 173.745 175.900 -0.630 0.000 0.979 279 Y CA -1.996 55.873 58.100 -0.385 0.000 1.286 279 Y CB 1.258 39.607 38.460 -0.185 0.000 1.093 279 Y HN 0.446 nan 8.280 nan 0.000 0.501 280 P HA -0.149 nan 4.420 nan 0.000 0.229 280 P C -0.080 177.156 177.300 -0.107 0.000 1.160 280 P CA 0.819 63.628 63.100 -0.486 0.000 0.777 280 P CB 0.407 31.973 31.700 -0.223 0.000 0.814 281 K N -1.675 118.728 120.400 0.006 0.000 3.341 281 K HA -0.146 4.175 4.320 0.002 0.000 0.305 281 K C -0.019 176.685 176.600 0.173 0.000 1.270 281 K CA 0.610 56.982 56.287 0.141 0.000 0.897 281 K CB -2.557 30.110 32.500 0.278 0.000 1.264 281 K HN 0.372 nan 8.250 nan 0.000 0.468 282 L N 1.239 122.542 121.223 0.135 0.000 2.309 282 L HA 0.388 4.730 4.340 0.002 0.000 0.282 282 L C 0.205 177.303 176.870 0.380 0.000 1.036 282 L CA -0.704 54.242 54.840 0.176 0.000 0.806 282 L CB 1.299 43.286 42.059 -0.120 0.000 1.220 282 L HN -0.121 nan 8.230 nan 0.000 0.429 283 D N 0.815 121.410 120.400 0.325 0.000 2.481 283 D HA 0.219 4.861 4.640 0.002 0.000 0.244 283 D C -0.539 175.882 176.300 0.202 0.000 1.057 283 D CA -0.253 53.893 54.000 0.244 0.000 0.848 283 D CB 2.311 43.185 40.800 0.124 0.000 1.388 283 D HN 0.300 nan 8.370 nan 0.000 0.475 284 S N 1.420 117.157 115.700 0.062 0.000 2.499 284 S HA 0.182 4.653 4.470 0.002 0.000 0.275 284 S C 1.404 175.984 174.600 -0.034 0.000 1.257 284 S CA -0.544 57.663 58.200 0.011 0.000 1.050 284 S CB 0.232 63.315 63.200 -0.194 0.000 0.937 284 S HN 0.377 nan 8.310 nan 0.000 0.490 285 L N 4.305 125.501 121.223 -0.045 0.000 2.395 285 L HA 0.008 4.349 4.340 0.002 0.000 0.218 285 L C 2.335 179.201 176.870 -0.006 0.000 1.130 285 L CA 0.638 55.427 54.840 -0.083 0.000 0.826 285 L CB -0.727 41.223 42.059 -0.181 0.000 0.941 285 L HN 0.627 nan 8.230 nan 0.000 0.451 286 T N -1.048 113.530 114.554 0.039 0.000 2.809 286 T HA -0.094 4.257 4.350 0.002 0.000 0.260 286 T C 1.992 176.699 174.700 0.011 0.000 1.039 286 T CA 1.597 63.732 62.100 0.059 0.000 1.141 286 T CB 0.015 68.945 68.868 0.104 0.000 0.869 286 T HN 0.471 nan 8.240 nan 0.000 0.437 287 S N 0.294 115.971 115.700 -0.038 0.000 2.512 287 S HA 0.579 5.051 4.470 0.002 0.000 0.216 287 S C 1.524 176.089 174.600 -0.059 0.000 1.006 287 S CA 0.645 58.807 58.200 -0.063 0.000 0.915 287 S CB 0.100 63.221 63.200 -0.132 0.000 0.824 287 S HN 0.676 nan 8.310 nan 0.000 0.497 288 A N 0.736 123.525 122.820 -0.052 0.000 2.899 288 A HA -0.166 4.155 4.320 0.002 0.000 0.257 288 A C 0.344 177.899 177.584 -0.049 0.000 1.335 288 A CA 0.962 52.976 52.037 -0.038 0.000 0.924 288 A CB -1.921 17.069 19.000 -0.017 0.000 1.105 288 A HN 0.522 nan 8.150 nan 0.000 0.765 289 R N -0.318 120.126 120.500 -0.094 0.000 2.589 289 R HA 0.516 4.857 4.340 0.002 0.000 0.293 289 R C 0.656 176.890 176.300 -0.111 0.000 0.963 289 R CA 0.112 56.145 56.100 -0.111 0.000 0.905 289 R CB 1.445 31.645 30.300 -0.168 0.000 1.144 289 R HN 0.670 nan 8.270 nan 0.000 0.459 290 G N 1.515 110.289 108.800 -0.042 0.000 2.398 290 G HA2 0.086 4.047 3.960 0.002 0.000 0.246 290 G HA3 0.086 4.047 3.960 0.002 0.000 0.246 290 G C -0.693 174.202 174.900 -0.009 0.000 1.289 290 G CA -0.477 44.645 45.100 0.036 0.000 0.869 290 G HN 0.454 nan 8.290 nan 0.000 0.543 291 W N 2.077 123.328 121.300 -0.082 0.000 2.381 291 W HA 0.349 5.010 4.660 0.002 0.000 0.321 291 W C -1.816 174.605 176.519 -0.165 0.000 1.407 291 W CA -1.424 55.851 57.345 -0.116 0.000 1.274 291 W CB 0.157 29.582 29.460 -0.059 0.000 1.310 291 W HN 0.325 nan 8.180 nan 0.000 0.551 292 P HA 0.004 nan 4.420 nan 0.000 0.268 292 P C -1.961 175.180 177.300 -0.265 0.000 1.204 292 P CA -0.600 62.326 63.100 -0.290 0.000 0.768 292 P CB 0.258 31.479 31.700 -0.797 0.000 0.842 293 P HA 0.300 nan 4.420 nan 0.000 0.293 293 P C -0.838 176.202 177.300 -0.433 0.000 1.304 293 P CA -0.460 62.349 63.100 -0.484 0.000 0.767 293 P CB 1.149 32.294 31.700 -0.925 0.000 1.247 294 R N 0.379 120.591 120.500 -0.480 0.000 2.476 294 R HA 0.209 4.550 4.340 0.002 0.000 0.305 294 R C 0.218 176.380 176.300 -0.230 0.000 0.965 294 R CA -0.559 55.391 56.100 -0.250 0.000 0.867 294 R CB 1.157 31.381 30.300 -0.127 0.000 1.176 294 R HN 0.519 nan 8.270 nan 0.000 0.447 295 Q N 3.268 123.029 119.800 -0.066 0.000 2.382 295 Q HA 0.458 4.799 4.340 0.002 0.000 0.229 295 Q C -0.556 175.482 176.000 0.064 0.000 1.006 295 Q CA -0.612 55.258 55.803 0.111 0.000 0.916 295 Q CB 1.121 29.940 28.738 0.134 0.000 1.235 295 Q HN 0.597 nan 8.270 nan 0.000 0.512 296 A N 0.607 123.484 122.820 0.095 0.000 2.445 296 A HA 0.458 4.779 4.320 0.002 0.000 0.242 296 A C 1.145 178.748 177.584 0.031 0.000 1.075 296 A CA 0.422 52.492 52.037 0.055 0.000 0.777 296 A CB -0.667 18.375 19.000 0.070 0.000 1.013 296 A HN 1.543 nan 8.150 nan 0.000 0.493 297 G N 0.341 109.146 108.800 0.009 0.000 2.143 297 G HA2 -0.217 3.744 3.960 0.002 0.000 0.249 297 G HA3 -0.217 3.744 3.960 0.002 0.000 0.249 297 G C 0.229 175.135 174.900 0.009 0.000 0.981 297 G CA 0.536 45.644 45.100 0.013 0.000 0.665 297 G HN 0.742 nan 8.290 nan 0.000 0.528 298 M N -0.093 119.498 119.600 -0.014 0.000 2.202 298 M HA 0.544 5.025 4.480 0.002 0.000 0.316 298 M C 0.982 177.282 176.300 0.001 0.000 1.138 298 M CA -0.080 55.222 55.300 0.004 0.000 1.151 298 M CB 0.768 33.367 32.600 -0.001 0.000 1.422 298 M HN 0.467 nan 8.290 nan 0.000 0.471 299 R N -0.096 120.443 120.500 0.064 0.000 2.837 299 R HA 0.488 4.829 4.340 0.002 0.000 0.271 299 R C -1.764 174.689 176.300 0.256 0.000 0.993 299 R CA -0.943 55.225 56.100 0.113 0.000 0.931 299 R CB 0.807 31.172 30.300 0.108 0.000 1.206 299 R HN 0.478 nan 8.270 nan 0.000 0.474 300 W N 1.637 122.982 121.300 0.075 0.000 2.231 300 W HA 0.142 4.803 4.660 0.002 0.000 0.341 300 W C 0.008 176.611 176.519 0.141 0.000 1.298 300 W CA 0.198 57.614 57.345 0.118 0.000 1.266 300 W CB 0.265 29.753 29.460 0.047 0.000 1.172 300 W HN 0.574 nan 8.180 nan 0.000 0.568 301 Q N 1.509 121.543 119.800 0.390 0.000 2.397 301 Q HA 0.183 4.525 4.340 0.002 0.000 0.275 301 Q C -0.817 175.345 176.000 0.271 0.000 1.090 301 Q CA -1.165 54.794 55.803 0.260 0.000 0.809 301 Q CB 2.158 30.988 28.738 0.153 0.000 1.362 301 Q HN 0.222 nan 8.270 nan 0.000 0.431 302 D N 1.714 122.244 120.400 0.217 0.000 2.571 302 D HA -0.010 4.631 4.640 0.002 0.000 0.231 302 D C -0.564 175.712 176.300 -0.041 0.000 1.133 302 D CA 0.800 54.893 54.000 0.156 0.000 0.862 302 D CB 0.519 41.375 40.800 0.092 0.000 1.179 302 D HN 0.302 nan 8.370 nan 0.000 0.474 303 L N 2.894 123.985 121.223 -0.221 0.000 2.276 303 L HA 0.292 4.633 4.340 0.002 0.000 0.286 303 L C 0.758 177.488 176.870 -0.234 0.000 1.061 303 L CA -0.275 54.359 54.840 -0.343 0.000 0.807 303 L CB 0.639 42.340 42.059 -0.597 0.000 1.177 303 L HN 0.106 nan 8.230 nan 0.000 0.429 304 K N 5.085 125.359 120.400 -0.210 0.000 2.753 304 K HA 0.398 4.719 4.320 0.002 0.000 0.185 304 K C -0.715 175.775 176.600 -0.183 0.000 1.071 304 K CA -0.430 55.763 56.287 -0.157 0.000 0.999 304 K CB 1.158 33.598 32.500 -0.100 0.000 1.244 304 K HN 0.490 nan 8.250 nan 0.000 0.594 305 R N 1.883 122.243 120.500 -0.234 0.000 2.585 305 R HA 0.151 4.493 4.340 0.002 0.000 0.278 305 R C -2.022 174.158 176.300 -0.201 0.000 1.663 305 R CA -1.574 54.362 56.100 -0.274 0.000 1.592 305 R CB 0.920 30.933 30.300 -0.479 0.000 1.200 305 R HN 0.214 nan 8.270 nan 0.000 0.611 306 P HA -0.124 nan 4.420 nan 0.000 0.218 306 P C 1.326 178.587 177.300 -0.064 0.000 1.149 306 P CA 0.873 63.926 63.100 -0.080 0.000 0.817 306 P CB 0.371 32.042 31.700 -0.047 0.000 0.785 307 V N 1.343 121.213 119.914 -0.074 0.000 2.392 307 V HA -0.196 3.925 4.120 0.002 0.000 0.249 307 V C 1.878 177.952 176.094 -0.033 0.000 1.059 307 V CA 2.232 64.506 62.300 -0.042 0.000 1.051 307 V CB -1.314 30.478 31.823 -0.051 0.000 0.658 307 V HN 0.090 nan 8.190 nan 0.000 0.455 308 D N -0.105 120.228 120.400 -0.112 0.000 2.355 308 D HA 0.135 4.776 4.640 0.002 0.000 0.218 308 D C 1.793 178.045 176.300 -0.080 0.000 1.004 308 D CA 1.085 55.018 54.000 -0.111 0.000 0.880 308 D CB 0.122 40.797 40.800 -0.209 0.000 0.911 308 D HN 0.530 nan 8.370 nan 0.000 0.528 309 G N 0.758 109.518 108.800 -0.067 0.000 2.147 309 G HA2 -0.282 3.679 3.960 0.002 0.000 0.244 309 G HA3 -0.282 3.679 3.960 0.002 0.000 0.244 309 G C 0.037 174.888 174.900 -0.082 0.000 1.005 309 G CA -0.141 44.930 45.100 -0.048 0.000 0.713 309 G HN 0.340 nan 8.290 nan 0.000 0.515 310 L N 0.631 121.771 121.223 -0.139 0.000 2.276 310 L HA 0.567 4.908 4.340 0.002 0.000 0.286 310 L C 0.019 176.782 176.870 -0.178 0.000 1.024 310 L CA -0.878 53.852 54.840 -0.182 0.000 0.826 310 L CB 1.695 43.588 42.059 -0.277 0.000 1.211 310 L HN 0.163 nan 8.230 nan 0.000 0.422 311 N N 3.691 122.314 118.700 -0.128 0.000 2.675 311 N HA 0.443 5.184 4.740 0.002 0.000 0.254 311 N C -1.947 173.528 175.510 -0.058 0.000 1.224 311 N CA -0.250 52.743 53.050 -0.096 0.000 0.777 311 N CB 1.559 40.011 38.487 -0.058 0.000 1.256 311 N HN 0.266 nan 8.380 nan 0.000 0.531 312 V N 1.978 121.844 119.914 -0.080 0.000 2.969 312 V HA 0.758 4.879 4.120 0.002 0.000 0.304 312 V C -0.743 175.410 176.094 0.100 0.000 1.192 312 V CA -0.307 62.002 62.300 0.016 0.000 0.962 312 V CB 1.893 33.732 31.823 0.027 0.000 1.045 312 V HN 0.650 nan 8.190 nan 0.000 0.428 313 T N 3.363 118.029 114.554 0.186 0.000 2.950 313 T HA 0.562 4.913 4.350 0.002 0.000 0.288 313 T C 1.254 176.104 174.700 0.251 0.000 1.035 313 T CA -0.431 61.801 62.100 0.220 0.000 1.028 313 T CB 1.550 70.478 68.868 0.101 0.000 1.109 313 T HN 0.545 nan 8.240 nan 0.000 0.514 314 I N 0.462 121.141 120.570 0.182 0.000 2.264 314 I HA -0.157 4.015 4.170 0.002 0.000 0.248 314 I C 2.015 178.183 176.117 0.086 0.000 1.111 314 I CA 1.272 62.616 61.300 0.073 0.000 1.382 314 I CB -0.499 37.580 38.000 0.133 0.000 1.060 314 I HN 0.638 nan 8.210 nan 0.000 0.418 315 D N 1.295 121.733 120.400 0.063 0.000 2.116 315 D HA -0.203 4.438 4.640 0.002 0.000 0.193 315 D C 1.790 178.070 176.300 -0.035 0.000 0.998 315 D CA 1.470 55.480 54.000 0.016 0.000 0.836 315 D CB -0.457 40.344 40.800 0.002 0.000 0.951 315 D HN 0.327 nan 8.370 nan 0.000 0.449 316 D N 0.012 120.382 120.400 -0.049 0.000 2.106 316 D HA -0.154 4.487 4.640 0.002 0.000 0.191 316 D C 2.186 178.353 176.300 -0.221 0.000 0.997 316 D CA 0.808 54.684 54.000 -0.208 0.000 0.834 316 D CB -0.234 40.522 40.800 -0.073 0.000 0.956 316 D HN 0.177 nan 8.370 nan 0.000 0.448 317 M N 0.641 120.287 119.600 0.077 0.000 2.108 317 M HA -0.137 4.344 4.480 0.002 0.000 0.261 317 M C 2.078 178.586 176.300 0.347 0.000 1.066 317 M CA 1.322 56.782 55.300 0.267 0.000 1.107 317 M CB -0.993 31.673 32.600 0.109 0.000 1.356 317 M HN 0.115 nan 8.290 nan 0.000 0.406 318 E N -0.465 119.865 120.200 0.218 0.000 2.110 318 E HA -0.188 4.163 4.350 0.002 0.000 0.193 318 E C 2.197 178.817 176.600 0.033 0.000 0.988 318 E CA 0.861 57.325 56.400 0.106 0.000 0.804 318 E CB -0.120 29.599 29.700 0.032 0.000 0.745 318 E HN 0.395 nan 8.360 nan 0.000 0.458 319 R N 0.008 120.477 120.500 -0.051 0.000 2.070 319 R HA -0.191 4.150 4.340 0.002 0.000 0.233 319 R C 2.039 178.333 176.300 -0.010 0.000 1.137 319 R CA 1.536 57.572 56.100 -0.107 0.000 0.945 319 R CB -0.211 29.936 30.300 -0.256 0.000 0.845 319 R HN 0.181 nan 8.270 nan 0.000 0.430 320 Y N 0.495 120.865 120.300 0.117 0.000 2.128 320 Y HA -0.213 4.338 4.550 0.002 0.000 0.284 320 Y C 2.563 178.589 175.900 0.208 0.000 1.154 320 Y CA 1.629 59.821 58.100 0.152 0.000 1.149 320 Y CB -0.707 37.857 38.460 0.173 0.000 0.976 320 Y HN 0.115 nan 8.280 nan 0.000 0.505 321 R N 0.769 121.496 120.500 0.378 0.000 2.081 321 R HA -0.167 4.174 4.340 0.002 0.000 0.235 321 R C 2.269 178.686 176.300 0.195 0.000 1.131 321 R CA 1.428 57.717 56.100 0.314 0.000 0.960 321 R CB -0.176 30.248 30.300 0.207 0.000 0.856 321 R HN 0.302 nan 8.270 nan 0.000 0.436 322 R N 0.145 120.717 120.500 0.120 0.000 2.091 322 R HA -0.116 4.226 4.340 0.002 0.000 0.238 322 R C 2.048 178.424 176.300 0.128 0.000 1.136 322 R CA 1.767 57.916 56.100 0.081 0.000 0.959 322 R CB -0.364 29.955 30.300 0.032 0.000 0.856 322 R HN 0.352 nan 8.270 nan 0.000 0.437 323 N N 0.663 119.468 118.700 0.175 0.000 2.106 323 N HA -0.114 4.627 4.740 0.002 0.000 0.188 323 N C 1.823 177.575 175.510 0.403 0.000 1.029 323 N CA 1.045 54.234 53.050 0.232 0.000 0.848 323 N CB -0.206 38.357 38.487 0.127 0.000 1.007 323 N HN 0.144 nan 8.380 nan 0.000 0.423 324 I N 1.798 122.604 120.570 0.393 0.000 2.179 324 I HA -0.197 3.974 4.170 0.002 0.000 0.242 324 I C 1.900 178.093 176.117 0.127 0.000 1.088 324 I CA 1.222 62.655 61.300 0.222 0.000 1.357 324 I CB -0.840 37.259 38.000 0.165 0.000 1.051 324 I HN 0.252 nan 8.210 nan 0.000 0.409 325 E N 0.384 120.663 120.200 0.131 0.000 2.110 325 E HA -0.274 4.077 4.350 0.002 0.000 0.193 325 E C 1.998 178.656 176.600 0.096 0.000 0.988 325 E CA 1.235 57.688 56.400 0.089 0.000 0.804 325 E CB -0.053 29.691 29.700 0.073 0.000 0.745 325 E HN 0.404 nan 8.360 nan 0.000 0.458 326 E N 1.163 121.433 120.200 0.116 0.000 2.072 326 E HA -0.156 4.195 4.350 0.002 0.000 0.191 326 E C 1.872 178.548 176.600 0.127 0.000 0.985 326 E CA 1.336 57.801 56.400 0.109 0.000 0.801 326 E CB -0.180 29.583 29.700 0.106 0.000 0.750 326 E HN 0.215 nan 8.360 nan 0.000 0.452 327 A N 0.656 123.570 122.820 0.157 0.000 1.908 327 A HA -0.157 4.164 4.320 0.002 0.000 0.218 327 A C 2.339 180.003 177.584 0.133 0.000 1.181 327 A CA 1.674 53.786 52.037 0.126 0.000 0.627 327 A CB -0.740 18.277 19.000 0.029 0.000 0.818 327 A HN 0.384 nan 8.150 nan 0.000 0.445 328 I N -0.439 120.210 120.570 0.133 0.000 2.252 328 I HA -0.234 3.937 4.170 0.002 0.000 0.245 328 I C 2.918 179.195 176.117 0.266 0.000 1.102 328 I CA 1.010 62.430 61.300 0.200 0.000 1.385 328 I CB -0.336 37.753 38.000 0.148 0.000 1.064 328 I HN 0.349 nan 8.210 nan 0.000 0.414 329 A N 0.687 123.620 122.820 0.187 0.000 1.969 329 A HA -0.181 4.140 4.320 0.002 0.000 0.218 329 A C 2.376 179.995 177.584 0.059 0.000 1.169 329 A CA 2.232 54.357 52.037 0.147 0.000 0.635 329 A CB -0.918 18.119 19.000 0.062 0.000 0.810 329 A HN 0.522 nan 8.150 nan 0.000 0.445 330 T N -5.295 109.312 114.554 0.088 0.000 3.037 330 T HA 0.398 4.750 4.350 0.002 0.000 0.252 330 T C 1.525 176.290 174.700 0.108 0.000 1.073 330 T CA 1.138 63.248 62.100 0.018 0.000 1.091 330 T CB 0.177 69.069 68.868 0.039 0.000 0.935 330 T HN 1.649 nan 8.240 nan 0.000 0.488 331 G N 1.370 110.317 108.800 0.246 0.000 2.179 331 G HA2 -0.236 3.725 3.960 0.002 0.000 0.260 331 G HA3 -0.236 3.725 3.960 0.002 0.000 0.260 331 G C -0.185 174.811 174.900 0.160 0.000 0.977 331 G CA 0.035 45.290 45.100 0.257 0.000 0.641 331 G HN 0.704 nan 8.290 nan 0.000 0.533 332 N N -0.491 118.283 118.700 0.123 0.000 2.321 332 N HA 0.588 5.330 4.740 0.002 0.000 0.299 332 N C -0.122 175.448 175.510 0.100 0.000 1.048 332 N CA -0.354 52.753 53.050 0.096 0.000 0.836 332 N CB 2.789 41.325 38.487 0.082 0.000 1.269 332 N HN 0.563 nan 8.380 nan 0.000 0.486 333 V N -0.133 119.830 119.914 0.082 0.000 2.567 333 V HA 0.559 4.680 4.120 0.002 0.000 0.289 333 V C 0.034 176.236 176.094 0.180 0.000 1.049 333 V CA -0.741 61.632 62.300 0.122 0.000 0.969 333 V CB 0.768 32.599 31.823 0.012 0.000 0.995 333 V HN 0.534 nan 8.190 nan 0.000 0.471 334 I N 4.949 125.691 120.570 0.286 0.000 2.325 334 I HA 0.357 4.528 4.170 0.002 0.000 0.291 334 I C 0.159 176.378 176.117 0.170 0.000 1.019 334 I CA -0.260 61.145 61.300 0.175 0.000 1.302 334 I CB 1.120 39.187 38.000 0.112 0.000 1.401 334 I HN 0.522 nan 8.210 nan 0.000 0.485 335 L N 7.597 128.886 121.223 0.109 0.000 2.439 335 L HA 0.285 4.626 4.340 0.002 0.000 0.259 335 L C -1.363 175.541 176.870 0.057 0.000 1.129 335 L CA -1.529 53.365 54.840 0.089 0.000 0.803 335 L CB 0.277 42.377 42.059 0.068 0.000 1.161 335 L HN 0.335 nan 8.230 nan 0.000 0.462 336 P HA -0.174 nan 4.420 nan 0.000 0.217 336 P C 0.468 177.783 177.300 0.025 0.000 1.148 336 P CA 1.124 64.242 63.100 0.031 0.000 0.828 336 P CB -0.016 31.704 31.700 0.032 0.000 0.783 337 D N -1.696 118.721 120.400 0.028 0.000 2.336 337 D HA -0.048 4.594 4.640 0.002 0.000 0.229 337 D C 0.654 176.968 176.300 0.023 0.000 1.061 337 D CA 0.150 54.164 54.000 0.023 0.000 0.875 337 D CB -0.381 40.432 40.800 0.023 0.000 0.904 337 D HN -0.054 nan 8.370 nan 0.000 0.525 338 K N -0.928 119.487 120.400 0.026 0.000 3.583 338 K HA -0.161 4.160 4.320 0.002 0.000 0.287 338 K C 0.421 177.040 176.600 0.032 0.000 1.269 338 K CA 1.057 57.360 56.287 0.026 0.000 0.998 338 K CB -2.815 29.696 32.500 0.018 0.000 1.284 338 K HN 0.539 nan 8.250 nan 0.000 0.472 339 S N 1.034 116.754 115.700 0.034 0.000 2.589 339 S HA 0.425 4.896 4.470 0.002 0.000 0.265 339 S C 0.623 175.252 174.600 0.048 0.000 1.342 339 S CA 0.356 58.578 58.200 0.036 0.000 1.005 339 S CB 1.442 64.661 63.200 0.032 0.000 0.909 339 S HN 0.345 nan 8.310 nan 0.000 0.555 340 T N -1.160 113.422 114.554 0.047 0.000 2.950 340 T HA 0.702 5.053 4.350 0.002 0.000 0.288 340 T C -0.799 173.932 174.700 0.052 0.000 1.035 340 T CA -0.969 61.166 62.100 0.058 0.000 1.028 340 T CB 1.428 70.330 68.868 0.057 0.000 1.109 340 T HN 0.878 nan 8.240 nan 0.000 0.514 341 K N 0.227 120.661 120.400 0.056 0.000 2.523 341 K HA 0.369 4.690 4.320 0.002 0.000 0.257 341 K C -1.091 175.538 176.600 0.049 0.000 0.932 341 K CA -0.839 55.476 56.287 0.046 0.000 0.812 341 K CB 2.268 34.793 32.500 0.041 0.000 1.326 341 K HN 0.741 nan 8.250 nan 0.000 0.433 342 K N 3.693 124.122 120.400 0.048 0.000 2.412 342 K HA 0.061 4.382 4.320 0.002 0.000 0.281 342 K C -0.404 176.233 176.600 0.060 0.000 1.027 342 K CA -0.456 55.868 56.287 0.062 0.000 0.989 342 K CB 0.430 32.965 32.500 0.059 0.000 0.935 342 K HN 0.440 nan 8.250 nan 0.000 0.475 343 L N 5.038 126.314 121.223 0.088 0.000 2.410 343 L HA 0.126 4.467 4.340 0.002 0.000 0.273 343 L C -0.668 176.268 176.870 0.110 0.000 1.152 343 L CA 0.558 55.431 54.840 0.056 0.000 0.855 343 L CB 0.531 42.645 42.059 0.092 0.000 1.129 343 L HN 0.804 nan 8.230 nan 0.000 0.463 344 D N 2.570 122.948 120.400 -0.038 0.000 2.533 344 D HA 0.213 4.855 4.640 0.002 0.000 0.247 344 D C 0.748 176.847 176.300 -0.334 0.000 1.056 344 D CA -0.637 53.355 54.000 -0.014 0.000 1.054 344 D CB 0.597 41.417 40.800 0.033 0.000 1.400 344 D HN 0.356 nan 8.370 nan 0.000 0.533 345 I N 0.233 120.658 120.570 -0.242 0.000 2.315 345 I HA -0.108 4.063 4.170 0.002 0.000 0.248 345 I C 1.358 177.328 176.117 -0.244 0.000 1.117 345 I CA 1.574 62.643 61.300 -0.386 0.000 1.404 345 I CB -0.491 37.380 38.000 -0.215 0.000 1.071 345 I HN 0.586 nan 8.210 nan 0.000 0.419 346 D N -0.140 120.183 120.400 -0.129 0.000 2.097 346 D HA -0.272 4.369 4.640 0.002 0.000 0.195 346 D C 2.308 178.568 176.300 -0.067 0.000 0.989 346 D CA 1.789 55.750 54.000 -0.066 0.000 0.827 346 D CB -0.213 40.568 40.800 -0.031 0.000 0.966 346 D HN 0.391 nan 8.370 nan 0.000 0.456 347 M N -0.470 119.072 119.600 -0.097 0.000 2.080 347 M HA -0.176 4.305 4.480 0.002 0.000 0.260 347 M C 1.982 178.201 176.300 -0.135 0.000 1.068 347 M CA 1.206 56.444 55.300 -0.103 0.000 1.109 347 M CB -0.159 32.372 32.600 -0.115 0.000 1.342 347 M HN 0.195 nan 8.290 nan 0.000 0.405 348 L N 0.522 121.618 121.223 -0.212 0.000 2.079 348 L HA -0.065 4.276 4.340 0.002 0.000 0.210 348 L C 2.271 179.193 176.870 0.087 0.000 1.081 348 L CA 2.320 57.054 54.840 -0.177 0.000 0.752 348 L CB -1.396 40.443 42.059 -0.366 0.000 0.896 348 L HN 0.393 nan 8.230 nan 0.000 0.433 349 G N -0.727 108.168 108.800 0.158 0.000 2.446 349 G HA2 -0.317 3.644 3.960 0.002 0.000 0.217 349 G HA3 -0.317 3.644 3.960 0.002 0.000 0.217 349 G C 1.470 176.401 174.900 0.051 0.000 1.168 349 G CA 0.840 46.103 45.100 0.272 0.000 0.771 349 G HN 0.471 nan 8.290 nan 0.000 0.551 350 N N 0.268 118.962 118.700 -0.010 0.000 2.244 350 N HA -0.026 4.715 4.740 0.002 0.000 0.183 350 N C 2.304 177.774 175.510 -0.066 0.000 1.016 350 N CA 0.918 53.938 53.050 -0.049 0.000 0.866 350 N CB -0.251 38.226 38.487 -0.018 0.000 0.980 350 N HN 0.336 nan 8.380 nan 0.000 0.430 351 M N -0.315 119.239 119.600 -0.076 0.000 2.229 351 M HA 0.007 4.488 4.480 0.002 0.000 0.264 351 M C 1.824 178.084 176.300 -0.066 0.000 1.063 351 M CA 1.066 56.309 55.300 -0.096 0.000 1.114 351 M CB 0.005 32.468 32.600 -0.227 0.000 1.387 351 M HN 0.027 nan 8.290 nan 0.000 0.420 352 M N -0.546 119.019 119.600 -0.060 0.000 2.236 352 M HA -0.096 4.386 4.480 0.002 0.000 0.266 352 M C 1.957 178.231 176.300 -0.043 0.000 1.070 352 M CA 1.380 56.660 55.300 -0.034 0.000 1.137 352 M CB -0.963 31.598 32.600 -0.066 0.000 1.378 352 M HN 0.320 nan 8.290 nan 0.000 0.426 353 E N 0.569 120.631 120.200 -0.229 0.000 2.058 353 E HA -0.080 4.271 4.350 0.002 0.000 0.194 353 E C 0.483 176.997 176.600 -0.144 0.000 0.997 353 E CA 0.913 57.072 56.400 -0.401 0.000 0.801 353 E CB 0.173 29.404 29.700 -0.782 0.000 0.746 353 E HN 0.393 nan 8.360 nan 0.000 0.450 354 A N 0.753 123.473 122.820 -0.167 0.000 2.371 354 A HA 0.316 4.637 4.320 0.002 0.000 0.257 354 A C 0.178 177.700 177.584 -0.104 0.000 1.089 354 A CA 0.103 52.054 52.037 -0.144 0.000 0.794 354 A CB 0.754 19.700 19.000 -0.089 0.000 1.029 354 A HN 0.337 nan 8.150 nan 0.000 0.488 355 S N 0.267 115.955 115.700 -0.020 0.000 2.713 355 S HA 0.362 4.833 4.470 0.002 0.000 0.283 355 S C 1.001 175.653 174.600 0.087 0.000 1.161 355 S CA -0.082 58.180 58.200 0.104 0.000 0.999 355 S CB 1.024 64.278 63.200 0.089 0.000 1.039 355 S HN 1.788 nan 8.310 nan 0.000 0.548 356 V N -0.044 119.935 119.914 0.108 0.000 3.186 356 V HA 0.025 4.147 4.120 0.002 0.000 0.270 356 V C 1.469 177.591 176.094 0.047 0.000 1.149 356 V CA 1.234 63.575 62.300 0.069 0.000 1.160 356 V CB -1.399 30.458 31.823 0.057 0.000 0.758 356 V HN 0.780 nan 8.190 nan 0.000 0.516 357 L N 0.594 121.843 121.223 0.043 0.000 2.558 357 L HA 0.192 4.533 4.340 0.002 0.000 0.225 357 L C 1.570 178.454 176.870 0.022 0.000 1.128 357 L CA 0.406 55.265 54.840 0.031 0.000 0.868 357 L CB -0.320 41.758 42.059 0.031 0.000 1.006 357 L HN 0.366 nan 8.230 nan 0.000 0.454 358 S N 1.384 117.097 115.700 0.021 0.000 2.573 358 S HA 0.023 4.494 4.470 0.002 0.000 0.297 358 S C -0.943 173.683 174.600 0.043 0.000 1.280 358 S CA -0.982 57.230 58.200 0.020 0.000 1.061 358 S CB 0.657 63.875 63.200 0.030 0.000 0.812 358 S HN 0.091 nan 8.310 nan 0.000 0.500 359 P HA 0.088 nan 4.420 nan 0.000 0.231 359 P C -0.144 177.232 177.300 0.127 0.000 1.168 359 P CA 0.632 63.776 63.100 0.073 0.000 0.779 359 P CB -0.077 31.657 31.700 0.057 0.000 0.844 360 N N -0.082 118.736 118.700 0.197 0.000 2.969 360 N HA 0.072 4.813 4.740 0.002 0.000 0.230 360 N C 0.539 176.158 175.510 0.182 0.000 1.397 360 N CA -0.208 52.960 53.050 0.197 0.000 0.762 360 N CB 0.583 39.198 38.487 0.214 0.000 1.495 360 N HN -0.336 nan 8.380 nan 0.000 0.583 361 R N 1.733 122.287 120.500 0.090 0.000 2.093 361 R HA 0.048 4.389 4.340 0.002 0.000 0.224 361 R C 1.250 177.547 176.300 -0.006 0.000 1.101 361 R CA 1.767 57.889 56.100 0.036 0.000 0.979 361 R CB -0.277 30.034 30.300 0.018 0.000 0.877 361 R HN 0.470 nan 8.270 nan 0.000 0.441 362 D N -0.338 120.072 120.400 0.018 0.000 2.133 362 D HA -0.195 4.446 4.640 0.002 0.000 0.195 362 D C 1.597 177.930 176.300 0.055 0.000 0.997 362 D CA 1.404 55.425 54.000 0.035 0.000 0.840 362 D CB -0.056 40.762 40.800 0.029 0.000 0.947 362 D HN 0.306 nan 8.370 nan 0.000 0.452 363 L N -1.229 119.961 121.223 -0.056 0.000 2.202 363 L HA 0.081 4.422 4.340 0.002 0.000 0.205 363 L C 1.281 178.040 176.870 -0.185 0.000 1.083 363 L CA 1.239 55.955 54.840 -0.206 0.000 0.790 363 L CB -0.306 41.432 42.059 -0.534 0.000 0.942 363 L HN 0.051 nan 8.230 nan 0.000 0.452 364 Y N -0.394 119.958 120.300 0.087 0.000 2.449 364 Y HA 0.509 5.060 4.550 0.002 0.000 0.254 364 Y C 1.692 177.452 175.900 -0.234 0.000 1.140 364 Y CA -0.021 58.108 58.100 0.048 0.000 1.272 364 Y CB -0.500 37.971 38.460 0.019 0.000 1.114 364 Y HN 0.226 nan 8.280 nan 0.000 0.525 365 G N 0.570 109.070 108.800 -0.499 0.000 2.564 365 G HA2 -0.292 3.669 3.960 0.002 0.000 0.273 365 G HA3 -0.292 3.669 3.960 0.002 0.000 0.273 365 G C 0.099 174.728 174.900 -0.451 0.000 1.242 365 G CA 0.195 44.632 45.100 -1.106 0.000 0.951 365 G HN 0.395 nan 8.290 nan 0.000 0.564 366 S N -0.456 115.013 115.700 -0.384 0.000 2.317 366 S HA 0.533 5.004 4.470 0.002 0.000 0.144 366 S C 1.457 176.017 174.600 -0.066 0.000 1.660 366 S CA 0.301 58.403 58.200 -0.164 0.000 1.273 366 S CB -0.202 62.902 63.200 -0.161 0.000 1.330 366 S HN 0.642 nan 8.310 nan 0.000 0.395 367 I N 2.452 123.043 120.570 0.034 0.000 2.202 367 I HA -0.137 4.035 4.170 0.002 0.000 0.242 367 I C 2.705 178.898 176.117 0.126 0.000 1.091 367 I CA 1.280 62.668 61.300 0.147 0.000 1.368 367 I CB -0.371 37.837 38.000 0.347 0.000 1.058 367 I HN 0.715 nan 8.210 nan 0.000 0.410 368 H N 1.729 120.849 119.070 0.083 0.000 2.321 368 H HA -0.165 4.393 4.556 0.002 0.000 0.300 368 H C 1.839 177.199 175.328 0.054 0.000 1.087 368 H CA 2.000 58.109 56.048 0.101 0.000 1.319 368 H CB -0.194 29.663 29.762 0.159 0.000 1.379 368 H HN 0.267 nan 8.280 nan 0.000 0.501 369 N N 1.175 119.824 118.700 -0.084 0.000 2.104 369 N HA -0.146 4.595 4.740 0.002 0.000 0.190 369 N C 1.694 177.070 175.510 -0.223 0.000 1.024 369 N CA 1.035 53.986 53.050 -0.165 0.000 0.853 369 N CB -0.492 37.910 38.487 -0.142 0.000 1.008 369 N HN 0.475 nan 8.380 nan 0.000 0.424 370 N N 0.511 119.126 118.700 -0.140 0.000 2.331 370 N HA 0.020 4.761 4.740 0.002 0.000 0.180 370 N C 1.639 177.044 175.510 -0.176 0.000 1.019 370 N CA 0.418 53.399 53.050 -0.116 0.000 0.881 370 N CB -0.057 38.435 38.487 0.009 0.000 0.972 370 N HN 0.363 nan 8.380 nan 0.000 0.435 371 M N -0.122 119.329 119.600 -0.248 0.000 2.159 371 M HA -0.151 4.330 4.480 0.002 0.000 0.263 371 M C 1.839 177.971 176.300 -0.280 0.000 1.063 371 M CA 1.249 56.382 55.300 -0.278 0.000 1.110 371 M CB -0.392 32.121 32.600 -0.145 0.000 1.374 371 M HN 0.244 nan 8.290 nan 0.000 0.411 372 H N -0.682 118.075 119.070 -0.522 0.000 2.321 372 H HA -0.081 4.476 4.556 0.002 0.000 0.300 372 H C 2.439 177.473 175.328 -0.490 0.000 1.087 372 H CA 1.751 57.411 56.048 -0.645 0.000 1.319 372 H CB -0.089 28.819 29.762 -1.423 0.000 1.379 372 H HN 0.343 nan 8.280 nan 0.000 0.501 373 S N 0.642 116.141 115.700 -0.334 0.000 2.359 373 S HA -0.170 4.301 4.470 0.002 0.000 0.222 373 S C 2.034 176.504 174.600 -0.217 0.000 1.038 373 S CA 1.347 59.411 58.200 -0.228 0.000 1.051 373 S CB -0.616 62.448 63.200 -0.228 0.000 0.944 373 S HN 0.213 nan 8.310 nan 0.000 0.433 374 F N 2.066 121.727 119.950 -0.482 0.000 2.091 374 F HA -0.175 4.353 4.527 0.002 0.000 0.299 374 F C 2.826 178.345 175.800 -0.468 0.000 1.103 374 F CA 1.492 59.065 58.000 -0.712 0.000 1.228 374 F CB -0.643 37.319 39.000 -1.730 0.000 0.984 374 F HN 0.125 nan 8.300 nan 0.000 0.477 375 S N -0.561 115.069 115.700 -0.118 0.000 2.423 375 S HA -0.068 4.403 4.470 0.002 0.000 0.231 375 S C 2.107 176.726 174.600 0.031 0.000 1.014 375 S CA 0.812 59.072 58.200 0.100 0.000 0.965 375 S CB -0.486 62.875 63.200 0.268 0.000 0.785 375 S HN 0.366 nan 8.310 nan 0.000 0.495 376 A N -0.442 122.354 122.820 -0.041 0.000 2.169 376 A HA 0.192 4.514 4.320 0.002 0.000 0.212 376 A C 0.902 178.440 177.584 -0.076 0.000 1.153 376 A CA 0.568 52.568 52.037 -0.062 0.000 0.756 376 A CB -0.235 18.660 19.000 -0.175 0.000 0.813 376 A HN 0.513 nan 8.150 nan 0.000 0.471 377 Y N -1.349 118.971 120.300 0.033 0.000 2.682 377 Y HA 0.326 4.877 4.550 0.002 0.000 0.251 377 Y C 1.603 177.387 175.900 -0.192 0.000 1.172 377 Y CA -0.533 57.483 58.100 -0.141 0.000 1.186 377 Y CB -0.199 38.143 38.460 -0.197 0.000 1.216 377 Y HN 0.199 nan 8.280 nan 0.000 0.540 378 M N -0.792 118.886 119.600 0.130 0.000 2.358 378 M HA -0.196 4.285 4.480 0.002 0.000 0.264 378 M C 1.716 178.085 176.300 0.114 0.000 1.064 378 M CA 1.861 57.236 55.300 0.125 0.000 1.093 378 M CB -0.382 32.302 32.600 0.140 0.000 1.401 378 M HN 0.569 nan 8.290 nan 0.000 0.440 379 H N -2.407 116.732 119.070 0.116 0.000 2.535 379 H HA 0.126 4.683 4.556 0.002 0.000 0.273 379 H C 0.104 175.558 175.328 0.209 0.000 0.983 379 H CA 0.731 56.840 56.048 0.101 0.000 1.238 379 H CB 0.114 29.903 29.762 0.044 0.000 1.412 379 H HN 0.150 nan 8.280 nan 0.000 0.562 380 D N -0.044 120.186 120.400 -0.285 0.000 3.285 380 D HA 0.092 4.733 4.640 0.002 0.000 0.273 380 D C -1.995 174.238 176.300 -0.111 0.000 1.295 380 D CA -1.701 52.281 54.000 -0.031 0.000 0.762 380 D CB 0.613 41.439 40.800 0.042 0.000 1.379 380 D HN 0.108 nan 8.370 nan 0.000 0.612 381 P HA -0.039 nan 4.420 nan 0.000 0.226 381 P C 0.251 177.434 177.300 -0.194 0.000 1.153 381 P CA 0.786 63.795 63.100 -0.151 0.000 0.777 381 P CB 0.496 32.159 31.700 -0.062 0.000 0.794 382 E N -2.077 118.045 120.200 -0.129 0.000 2.693 382 E HA 0.067 4.418 4.350 0.002 0.000 0.214 382 E C -0.288 176.281 176.600 -0.052 0.000 0.990 382 E CA -0.397 55.934 56.400 -0.115 0.000 1.047 382 E CB -0.300 29.343 29.700 -0.094 0.000 1.039 382 E HN 0.116 nan 8.360 nan 0.000 0.475 383 H N 0.801 119.753 119.070 -0.196 0.000 2.958 383 H HA -0.185 4.372 4.556 0.002 0.000 0.274 383 H C 0.997 176.227 175.328 -0.163 0.000 1.184 383 H CA 0.864 56.821 56.048 -0.150 0.000 1.143 383 H CB -1.333 28.344 29.762 -0.142 0.000 1.297 383 H HN 0.212 nan 8.280 nan 0.000 0.356 384 R N -1.043 119.299 120.500 -0.264 0.000 2.120 384 R HA -0.128 4.213 4.340 0.002 0.000 0.234 384 R C 0.884 176.861 176.300 -0.539 0.000 1.123 384 R CA 1.799 57.609 56.100 -0.483 0.000 0.975 384 R CB -0.111 29.747 30.300 -0.737 0.000 0.866 384 R HN 0.427 nan 8.270 nan 0.000 0.446 385 Y N -0.164 120.093 120.300 -0.071 0.000 2.485 385 Y HA 0.294 4.845 4.550 0.002 0.000 0.260 385 Y C 0.574 176.433 175.900 -0.069 0.000 1.173 385 Y CA -0.437 57.639 58.100 -0.040 0.000 1.252 385 Y CB 0.100 38.580 38.460 0.034 0.000 1.123 385 Y HN -0.084 nan 8.280 nan 0.000 0.524 386 L N 0.216 121.359 121.223 -0.134 0.000 3.717 386 L HA -0.294 4.047 4.340 0.002 0.000 0.414 386 L C -0.273 176.675 176.870 0.130 0.000 1.228 386 L CA 0.486 55.219 54.840 -0.178 0.000 0.918 386 L CB -1.248 40.728 42.059 -0.139 0.000 1.865 386 L HN 0.252 nan 8.230 nan 0.000 0.922 387 E N -0.333 120.024 120.200 0.262 0.000 2.222 387 E HA 0.615 4.966 4.350 0.002 0.000 0.267 387 E C 0.076 176.873 176.600 0.327 0.000 0.963 387 E CA -0.199 56.367 56.400 0.278 0.000 0.837 387 E CB 2.200 32.129 29.700 0.382 0.000 1.183 387 E HN 0.161 nan 8.360 nan 0.000 0.403 388 S N 0.121 115.927 115.700 0.177 0.000 2.677 388 S HA 0.540 5.011 4.470 0.002 0.000 0.290 388 S C -0.530 174.093 174.600 0.038 0.000 1.124 388 S CA -0.699 57.525 58.200 0.040 0.000 1.017 388 S CB 0.151 63.097 63.200 -0.423 0.000 1.215 388 S HN 0.342 nan 8.310 nan 0.000 0.524 389 F N 0.635 120.506 119.950 -0.131 0.000 2.389 389 F HA 0.724 5.253 4.527 0.002 0.000 0.337 389 F C 0.898 176.670 175.800 -0.047 0.000 1.112 389 F CA -0.930 56.808 58.000 -0.437 0.000 1.192 389 F CB -0.543 38.116 39.000 -0.569 0.000 1.185 389 F HN 0.528 nan 8.300 nan 0.000 0.552 390 G N 0.601 109.537 108.800 0.227 0.000 2.651 390 G HA2 0.325 4.286 3.960 0.002 0.000 0.260 390 G HA3 0.325 4.286 3.960 0.002 0.000 0.260 390 G C 0.879 176.111 174.900 0.552 0.000 1.216 390 G CA -0.298 44.987 45.100 0.309 0.000 0.913 390 G HN 1.216 nan 8.290 nan 0.000 0.535 391 V N -0.612 119.535 119.914 0.388 0.000 2.568 391 V HA -0.159 3.962 4.120 0.002 0.000 0.253 391 V C 2.436 178.625 176.094 0.159 0.000 1.072 391 V CA 1.783 64.139 62.300 0.094 0.000 1.084 391 V CB -0.846 30.857 31.823 -0.199 0.000 0.676 391 V HN 0.621 nan 8.190 nan 0.000 0.469 392 I N 0.892 121.569 120.570 0.177 0.000 2.530 392 I HA -0.096 4.075 4.170 0.002 0.000 0.257 392 I C 2.227 178.485 176.117 0.235 0.000 1.179 392 I CA 1.347 62.743 61.300 0.160 0.000 1.440 392 I CB -0.234 37.817 38.000 0.086 0.000 1.087 392 I HN 0.414 nan 8.210 nan 0.000 0.440 393 A N -0.514 122.437 122.820 0.218 0.000 2.337 393 A HA 0.058 4.380 4.320 0.002 0.000 0.227 393 A C 0.233 177.977 177.584 0.267 0.000 1.259 393 A CA -0.029 52.099 52.037 0.151 0.000 0.870 393 A CB -0.282 18.604 19.000 -0.190 0.000 0.927 393 A HN 0.401 nan 8.150 nan 0.000 0.497 394 D N -0.701 119.916 120.400 0.360 0.000 2.757 394 D HA 0.325 4.967 4.640 0.002 0.000 0.249 394 D C 0.132 176.623 176.300 0.317 0.000 1.168 394 D CA -0.265 53.926 54.000 0.318 0.000 0.870 394 D CB 1.502 42.601 40.800 0.497 0.000 1.411 394 D HN 0.022 nan 8.370 nan 0.000 0.525 395 E N 1.848 122.244 120.200 0.326 0.000 2.265 395 E HA -0.049 4.303 4.350 0.002 0.000 0.196 395 E C 1.611 178.539 176.600 0.547 0.000 0.996 395 E CA 1.084 57.749 56.400 0.441 0.000 0.832 395 E CB 0.114 29.968 29.700 0.257 0.000 0.756 395 E HN 0.517 nan 8.360 nan 0.000 0.491 396 A N 0.123 123.201 122.820 0.431 0.000 2.072 396 A HA -0.040 4.281 4.320 0.002 0.000 0.216 396 A C 2.141 179.703 177.584 -0.037 0.000 1.156 396 A CA 1.505 53.687 52.037 0.242 0.000 0.701 396 A CB -0.280 18.740 19.000 0.034 0.000 0.816 396 A HN 0.346 nan 8.150 nan 0.000 0.458 397 T N -6.000 108.505 114.554 -0.081 0.000 2.969 397 T HA 0.021 4.372 4.350 0.002 0.000 0.250 397 T C 1.720 176.322 174.700 -0.164 0.000 1.021 397 T CA 1.182 63.140 62.100 -0.236 0.000 1.003 397 T CB -0.325 68.240 68.868 -0.504 0.000 1.040 397 T HN 0.128 nan 8.240 nan 0.000 0.492 398 T N 2.046 116.550 114.554 -0.083 0.000 2.699 398 T HA -0.086 4.265 4.350 0.002 0.000 0.268 398 T C 1.918 176.349 174.700 -0.449 0.000 1.036 398 T CA 1.613 63.651 62.100 -0.103 0.000 1.147 398 T CB -0.648 68.326 68.868 0.177 0.000 0.862 398 T HN 0.396 nan 8.240 nan 0.000 0.446 399 M N 0.175 119.322 119.600 -0.755 0.000 2.358 399 M HA -0.061 4.420 4.480 0.002 0.000 0.264 399 M C 2.333 178.483 176.300 -0.250 0.000 1.064 399 M CA 1.327 56.114 55.300 -0.855 0.000 1.093 399 M CB -0.339 31.841 32.600 -0.700 0.000 1.401 399 M HN 0.247 nan 8.290 nan 0.000 0.440 400 R N 0.079 120.476 120.500 -0.172 0.000 2.120 400 R HA -0.074 4.268 4.340 0.002 0.000 0.234 400 R C 0.745 176.836 176.300 -0.348 0.000 1.123 400 R CA 0.626 56.670 56.100 -0.094 0.000 0.975 400 R CB -0.363 29.959 30.300 0.038 0.000 0.866 400 R HN 0.270 nan 8.270 nan 0.000 0.446 401 D N 0.268 120.478 120.400 -0.318 0.000 2.277 401 D HA 0.073 4.714 4.640 0.002 0.000 0.249 401 D C -1.810 174.440 176.300 -0.083 0.000 1.134 401 D CA -2.442 51.280 54.000 -0.463 0.000 0.863 401 D CB 1.647 42.397 40.800 -0.083 0.000 1.143 401 D HN -0.189 nan 8.370 nan 0.000 0.458 402 P HA -0.143 nan 4.420 nan 0.000 0.217 402 P C 1.238 178.740 177.300 0.337 0.000 1.148 402 P CA 0.753 64.002 63.100 0.249 0.000 0.828 402 P CB 0.014 31.825 31.700 0.185 0.000 0.783 403 F N -1.130 118.855 119.950 0.058 0.000 2.293 403 F HA -0.081 4.447 4.527 0.002 0.000 0.300 403 F C 2.061 177.832 175.800 -0.048 0.000 1.086 403 F CA 0.588 58.586 58.000 -0.005 0.000 1.375 403 F CB -0.842 38.106 39.000 -0.086 0.000 1.045 403 F HN -0.189 nan 8.300 nan 0.000 0.516 404 F N 0.088 119.897 119.950 -0.235 0.000 2.085 404 F HA -0.375 4.153 4.527 0.002 0.000 0.299 404 F C 1.824 177.314 175.800 -0.517 0.000 1.096 404 F CA 2.122 59.848 58.000 -0.456 0.000 1.227 404 F CB -0.892 37.743 39.000 -0.608 0.000 0.983 404 F HN 0.048 nan 8.300 nan 0.000 0.482 405 Y N 0.102 120.338 120.300 -0.107 0.000 2.314 405 Y HA -0.063 4.488 4.550 0.002 0.000 0.293 405 Y C 2.544 178.348 175.900 -0.160 0.000 1.129 405 Y CA 1.341 59.325 58.100 -0.193 0.000 1.201 405 Y CB -0.698 37.518 38.460 -0.407 0.000 0.999 405 Y HN -0.042 nan 8.280 nan 0.000 0.541 406 R N -0.303 120.120 120.500 -0.129 0.000 2.075 406 R HA -0.116 4.225 4.340 0.002 0.000 0.232 406 R C 2.182 178.329 176.300 -0.255 0.000 1.126 406 R CA 1.514 57.503 56.100 -0.185 0.000 0.963 406 R CB -0.916 29.196 30.300 -0.314 0.000 0.858 406 R HN 0.218 nan 8.270 nan 0.000 0.435 407 V N 0.695 120.270 119.914 -0.564 0.000 2.255 407 V HA -0.267 3.855 4.120 0.002 0.000 0.247 407 V C 2.245 178.190 176.094 -0.248 0.000 1.051 407 V CA 1.790 63.849 62.300 -0.401 0.000 1.018 407 V CB -0.677 30.769 31.823 -0.628 0.000 0.641 407 V HN 0.384 nan 8.190 nan 0.000 0.445 408 H N -0.442 118.426 119.070 -0.336 0.000 2.462 408 H HA 0.066 4.623 4.556 0.002 0.000 0.292 408 H C 2.329 177.631 175.328 -0.044 0.000 1.049 408 H CA 1.317 57.227 56.048 -0.230 0.000 1.334 408 H CB -0.102 29.362 29.762 -0.497 0.000 1.404 408 H HN 0.456 nan 8.280 nan 0.000 0.544 409 A N 0.749 123.623 122.820 0.089 0.000 1.908 409 A HA -0.215 4.106 4.320 0.002 0.000 0.218 409 A C 2.329 179.992 177.584 0.131 0.000 1.181 409 A CA 1.547 53.661 52.037 0.129 0.000 0.627 409 A CB -1.057 18.032 19.000 0.148 0.000 0.818 409 A HN 0.577 nan 8.150 nan 0.000 0.445 410 W N 0.480 121.791 121.300 0.017 0.000 2.379 410 W HA -0.127 4.534 4.660 0.002 0.000 0.307 410 W C 1.999 178.527 176.519 0.014 0.000 1.200 410 W CA 2.007 59.371 57.345 0.032 0.000 1.297 410 W CB -0.406 29.110 29.460 0.094 0.000 1.140 410 W HN 0.090 nan 8.180 nan 0.000 0.507 411 V N 0.906 120.763 119.914 -0.094 0.000 2.332 411 V HA -0.348 3.773 4.120 0.002 0.000 0.248 411 V C 1.962 177.874 176.094 -0.303 0.000 1.055 411 V CA 2.516 64.609 62.300 -0.344 0.000 1.038 411 V CB -1.140 30.664 31.823 -0.031 0.000 0.651 411 V HN 0.170 nan 8.190 nan 0.000 0.450 412 D N -0.168 120.253 120.400 0.035 0.000 2.117 412 D HA -0.211 4.430 4.640 0.002 0.000 0.197 412 D C 1.865 178.210 176.300 0.076 0.000 0.987 412 D CA 1.441 55.585 54.000 0.240 0.000 0.829 412 D CB -0.209 40.717 40.800 0.210 0.000 0.961 412 D HN 0.476 nan 8.370 nan 0.000 0.460 413 D N -0.826 119.512 120.400 -0.104 0.000 2.149 413 D HA -0.139 4.502 4.640 0.002 0.000 0.198 413 D C 2.010 178.146 176.300 -0.273 0.000 0.990 413 D CA 0.669 54.575 54.000 -0.156 0.000 0.839 413 D CB -0.015 40.688 40.800 -0.160 0.000 0.948 413 D HN 0.181 nan 8.370 nan 0.000 0.460 414 I N 0.032 120.258 120.570 -0.574 0.000 2.142 414 I HA -0.251 3.920 4.170 0.002 0.000 0.240 414 I C 1.923 177.848 176.117 -0.321 0.000 1.078 414 I CA 1.046 61.988 61.300 -0.598 0.000 1.343 414 I CB -1.010 36.393 38.000 -0.995 0.000 1.046 414 I HN 0.070 nan 8.210 nan 0.000 0.405 415 F N 1.207 121.067 119.950 -0.150 0.000 2.171 415 F HA -0.208 4.320 4.527 0.002 0.000 0.300 415 F C 2.716 178.467 175.800 -0.082 0.000 1.090 415 F CA 1.068 58.988 58.000 -0.133 0.000 1.293 415 F CB -0.975 37.973 39.000 -0.086 0.000 1.013 415 F HN 0.175 nan 8.300 nan 0.000 0.486 416 Q N 0.077 119.969 119.800 0.154 0.000 2.119 416 Q HA -0.136 4.206 4.340 0.002 0.000 0.201 416 Q C 2.503 178.516 176.000 0.022 0.000 0.972 416 Q CA 1.660 57.518 55.803 0.092 0.000 0.847 416 Q CB -1.065 27.727 28.738 0.089 0.000 0.903 416 Q HN 0.530 nan 8.270 nan 0.000 0.433 417 S N 0.071 115.769 115.700 -0.003 0.000 2.399 417 S HA -0.151 4.320 4.470 0.002 0.000 0.231 417 S C 1.843 176.435 174.600 -0.013 0.000 1.022 417 S CA 0.917 59.104 58.200 -0.021 0.000 0.983 417 S CB -0.556 62.620 63.200 -0.040 0.000 0.803 417 S HN 0.353 nan 8.310 nan 0.000 0.480 418 F N 2.802 122.681 119.950 -0.119 0.000 2.113 418 F HA 0.134 4.662 4.527 0.002 0.000 0.297 418 F C 2.255 177.953 175.800 -0.170 0.000 1.103 418 F CA 1.329 59.242 58.000 -0.145 0.000 1.248 418 F CB -0.256 38.669 39.000 -0.126 0.000 0.999 418 F HN 0.008 nan 8.300 nan 0.000 0.475 419 K N 0.629 120.960 120.400 -0.115 0.000 2.209 419 K HA -0.154 4.167 4.320 0.002 0.000 0.204 419 K C 1.645 178.101 176.600 -0.241 0.000 1.048 419 K CA 1.487 57.649 56.287 -0.208 0.000 0.940 419 K CB -0.465 31.995 32.500 -0.066 0.000 0.729 419 K HN 0.499 nan 8.250 nan 0.000 0.451 420 E N 0.034 120.125 120.200 -0.182 0.000 2.479 420 E HA 0.092 4.443 4.350 0.002 0.000 0.193 420 E C -0.200 176.291 176.600 -0.183 0.000 1.049 420 E CA -0.272 56.039 56.400 -0.148 0.000 0.870 420 E CB 0.546 30.197 29.700 -0.081 0.000 0.944 420 E HN 0.119 nan 8.360 nan 0.000 0.492 421 A N 1.851 124.493 122.820 -0.298 0.000 2.260 421 A HA 0.313 4.634 4.320 0.002 0.000 0.312 421 A C -1.960 175.374 177.584 -0.416 0.000 1.321 421 A CA -1.522 50.315 52.037 -0.333 0.000 0.928 421 A CB 0.448 19.174 19.000 -0.457 0.000 1.158 421 A HN -0.109 nan 8.150 nan 0.000 0.542 422 P HA -0.212 nan 4.420 nan 0.000 0.218 422 P C 1.137 178.334 177.300 -0.171 0.000 1.148 422 P CA 1.663 64.663 63.100 -0.166 0.000 0.822 422 P CB -0.132 31.532 31.700 -0.060 0.000 0.784 423 H N -2.001 116.990 119.070 -0.131 0.000 2.524 423 H HA 0.136 4.693 4.556 0.002 0.000 0.282 423 H C 1.009 176.249 175.328 -0.147 0.000 1.016 423 H CA 0.730 56.712 56.048 -0.109 0.000 1.270 423 H CB -0.571 29.148 29.762 -0.071 0.000 1.394 423 H HN 0.110 nan 8.280 nan 0.000 0.568 424 N N 0.702 118.969 118.700 -0.722 0.000 2.436 424 N HA 0.082 4.824 4.740 0.002 0.000 0.178 424 N C -0.027 175.125 175.510 -0.597 0.000 1.026 424 N CA 0.471 53.099 53.050 -0.704 0.000 0.880 424 N CB 1.232 38.959 38.487 -1.267 0.000 1.061 424 N HN 0.083 nan 8.380 nan 0.000 0.434 425 V N 1.977 121.544 119.914 -0.577 0.000 2.668 425 V HA 0.362 4.483 4.120 0.002 0.000 0.304 425 V C -0.503 175.405 176.094 -0.311 0.000 1.071 425 V CA -0.799 61.245 62.300 -0.425 0.000 0.894 425 V CB 2.675 34.206 31.823 -0.487 0.000 1.008 425 V HN 0.025 nan 8.190 nan 0.000 0.425 426 R N 4.147 124.502 120.500 -0.241 0.000 2.312 426 R HA 0.488 4.829 4.340 0.002 0.000 0.311 426 R C -2.572 173.579 176.300 -0.248 0.000 1.004 426 R CA -1.713 54.271 56.100 -0.193 0.000 0.902 426 R CB 1.347 31.573 30.300 -0.122 0.000 1.073 426 R HN 0.417 nan 8.270 nan 0.000 0.457 427 P HA -0.137 nan 4.420 nan 0.000 0.266 427 P C -0.812 176.401 177.300 -0.145 0.000 1.193 427 P CA 0.408 63.387 63.100 -0.201 0.000 0.770 427 P CB 0.285 31.937 31.700 -0.081 0.000 0.836 428 Y N 0.207 120.518 120.300 0.018 0.000 2.712 428 Y HA 0.040 4.591 4.550 0.002 0.000 0.333 428 Y C 1.709 177.624 175.900 0.024 0.000 1.225 428 Y CA -0.093 58.029 58.100 0.037 0.000 1.499 428 Y CB 0.072 38.569 38.460 0.062 0.000 1.288 428 Y HN 0.349 nan 8.280 nan 0.000 0.575 429 S N 3.237 119.050 115.700 0.188 0.000 2.645 429 S HA 0.221 4.692 4.470 0.002 0.000 0.266 429 S C 1.328 175.975 174.600 0.079 0.000 1.258 429 S CA -0.865 57.395 58.200 0.099 0.000 0.990 429 S CB 1.434 64.673 63.200 0.066 0.000 0.967 429 S HN 0.864 nan 8.310 nan 0.000 0.556 430 R N 0.706 121.227 120.500 0.035 0.000 2.103 430 R HA -0.153 4.188 4.340 0.002 0.000 0.242 430 R C 2.213 178.514 176.300 0.001 0.000 1.142 430 R CA 2.203 58.304 56.100 0.002 0.000 0.960 430 R CB -1.038 29.256 30.300 -0.010 0.000 0.858 430 R HN 0.867 nan 8.270 nan 0.000 0.439 431 S N -0.071 115.637 115.700 0.014 0.000 2.423 431 S HA -0.143 4.328 4.470 0.002 0.000 0.231 431 S C 1.759 176.368 174.600 0.016 0.000 1.014 431 S CA 0.990 59.195 58.200 0.008 0.000 0.965 431 S CB -0.081 63.125 63.200 0.009 0.000 0.785 431 S HN 0.528 nan 8.310 nan 0.000 0.495 432 Q N 0.220 120.048 119.800 0.047 0.000 2.311 432 Q HA 0.252 4.593 4.340 0.002 0.000 0.203 432 Q C 1.906 177.928 176.000 0.037 0.000 0.954 432 Q CA 0.875 56.713 55.803 0.058 0.000 0.885 432 Q CB -0.176 28.662 28.738 0.166 0.000 0.963 432 Q HN 0.558 nan 8.270 nan 0.000 0.471 433 L N -0.326 120.897 121.223 0.000 0.000 2.425 433 L HA 0.120 4.461 4.340 0.002 0.000 0.215 433 L C 0.866 177.696 176.870 -0.067 0.000 1.065 433 L CA 0.065 54.864 54.840 -0.067 0.000 0.842 433 L CB 0.324 42.289 42.059 -0.158 0.000 1.033 433 L HN 0.115 nan 8.230 nan 0.000 0.474 434 E N 0.678 120.846 120.200 -0.054 0.000 2.391 434 E HA 0.046 4.398 4.350 0.002 0.000 0.255 434 E C -0.315 176.261 176.600 -0.040 0.000 1.187 434 E CA -0.074 56.291 56.400 -0.058 0.000 0.941 434 E CB 0.564 30.236 29.700 -0.046 0.000 1.010 434 E HN -0.048 nan 8.360 nan 0.000 0.458 435 N N 1.760 120.434 118.700 -0.044 0.000 2.685 435 N HA 0.243 4.984 4.740 0.002 0.000 0.252 435 N C -2.881 172.610 175.510 -0.032 0.000 1.261 435 N CA -1.728 51.303 53.050 -0.032 0.000 0.768 435 N CB 0.983 39.450 38.487 -0.034 0.000 1.304 435 N HN 0.060 nan 8.380 nan 0.000 0.536 436 P HA 0.161 nan 4.420 nan 0.000 0.261 436 P C 0.820 178.107 177.300 -0.023 0.000 1.183 436 P CA 0.976 64.061 63.100 -0.024 0.000 0.761 436 P CB 0.459 32.148 31.700 -0.018 0.000 0.785 437 G N 1.537 110.322 108.800 -0.024 0.000 2.195 437 G HA2 -0.199 3.763 3.960 0.002 0.000 0.246 437 G HA3 -0.199 3.763 3.960 0.002 0.000 0.246 437 G C -0.034 174.850 174.900 -0.026 0.000 0.984 437 G CA -0.200 44.886 45.100 -0.022 0.000 0.633 437 G HN 0.529 nan 8.290 nan 0.000 0.525 438 V N 1.679 121.574 119.914 -0.033 0.000 2.328 438 V HA 0.606 4.727 4.120 0.002 0.000 0.278 438 V C 0.244 176.310 176.094 -0.045 0.000 1.021 438 V CA -0.303 61.974 62.300 -0.039 0.000 0.838 438 V CB 1.643 33.440 31.823 -0.044 0.000 0.999 438 V HN 0.412 nan 8.190 nan 0.000 0.447 439 Q N 4.316 124.092 119.800 -0.040 0.000 2.363 439 Q HA 0.453 4.794 4.340 0.002 0.000 0.265 439 Q C -1.238 174.737 176.000 -0.041 0.000 1.032 439 Q CA -0.518 55.260 55.803 -0.041 0.000 0.746 439 Q CB 2.037 30.757 28.738 -0.030 0.000 1.237 439 Q HN 0.590 nan 8.270 nan 0.000 0.475 440 V N 4.089 123.971 119.914 -0.054 0.000 2.479 440 V HA 0.023 4.144 4.120 0.002 0.000 0.281 440 V C 1.366 177.441 176.094 -0.032 0.000 1.031 440 V CA 0.959 63.228 62.300 -0.052 0.000 1.038 440 V CB 0.802 32.575 31.823 -0.084 0.000 0.981 440 V HN 0.981 nan 8.190 nan 0.000 0.478 441 T N 0.001 114.545 114.554 -0.016 0.000 3.023 441 T HA 0.206 4.557 4.350 0.002 0.000 0.249 441 T C 0.584 175.287 174.700 0.006 0.000 1.050 441 T CA 0.470 62.567 62.100 -0.005 0.000 1.088 441 T CB 0.332 69.199 68.868 -0.001 0.000 0.946 441 T HN 0.809 nan 8.240 nan 0.000 0.480 442 S N -0.263 115.444 115.700 0.011 0.000 2.547 442 S HA 0.682 5.153 4.470 0.002 0.000 0.270 442 S C -1.677 172.945 174.600 0.037 0.000 1.150 442 S CA -0.809 57.406 58.200 0.026 0.000 0.850 442 S CB 2.030 65.249 63.200 0.033 0.000 1.118 442 S HN 0.226 nan 8.310 nan 0.000 0.461 443 V N 0.845 120.792 119.914 0.055 0.000 2.686 443 V HA 0.959 5.080 4.120 0.002 0.000 0.306 443 V C 0.027 176.186 176.094 0.108 0.000 1.065 443 V CA -0.022 62.330 62.300 0.086 0.000 0.894 443 V CB 1.317 33.188 31.823 0.079 0.000 1.004 443 V HN 1.517 nan 8.190 nan 0.000 0.424 444 A N 3.413 126.315 122.820 0.136 0.000 2.566 444 A HA 0.993 5.314 4.320 0.002 0.000 0.292 444 A C -0.925 176.753 177.584 0.157 0.000 1.112 444 A CA -0.575 51.536 52.037 0.123 0.000 0.707 444 A CB 2.271 21.323 19.000 0.087 0.000 1.302 444 A HN 1.608 nan 8.150 nan 0.000 0.409 445 V N -1.455 118.518 119.914 0.097 0.000 2.628 445 V HA 0.902 5.023 4.120 0.002 0.000 0.306 445 V C -0.600 175.514 176.094 0.032 0.000 1.045 445 V CA -0.550 61.778 62.300 0.047 0.000 0.905 445 V CB 1.353 33.122 31.823 -0.090 0.000 0.997 445 V HN 0.941 nan 8.190 nan 0.000 0.436 446 E N 1.535 121.767 120.200 0.052 0.000 2.317 446 E HA 0.741 5.093 4.350 0.002 0.000 0.270 446 E C -1.204 175.440 176.600 0.073 0.000 0.885 446 E CA -0.500 55.928 56.400 0.048 0.000 0.760 446 E CB 2.548 32.275 29.700 0.045 0.000 1.227 446 E HN 0.879 nan 8.360 nan 0.000 0.434 447 S N 0.961 116.694 115.700 0.055 0.000 2.521 447 S HA 0.601 5.072 4.470 0.002 0.000 0.295 447 S C -0.872 173.750 174.600 0.037 0.000 1.098 447 S CA -0.774 57.469 58.200 0.072 0.000 0.999 447 S CB 1.723 64.959 63.200 0.060 0.000 1.034 447 S HN 0.615 nan 8.310 nan 0.000 0.483 448 A N 1.490 124.328 122.820 0.031 0.000 2.491 448 A HA 0.532 4.854 4.320 0.002 0.000 0.261 448 A C 1.422 179.005 177.584 -0.001 0.000 1.101 448 A CA 0.453 52.495 52.037 0.009 0.000 0.772 448 A CB -1.108 17.892 19.000 0.000 0.000 1.043 448 A HN 1.886 nan 8.150 nan 0.000 0.501 449 G N 1.623 110.418 108.800 -0.008 0.000 2.159 449 G HA2 0.042 4.003 3.960 0.002 0.000 0.256 449 G HA3 0.042 4.003 3.960 0.002 0.000 0.256 449 G C 0.733 175.624 174.900 -0.015 0.000 0.977 449 G CA 0.546 45.635 45.100 -0.018 0.000 0.652 449 G HN 1.911 nan 8.290 nan 0.000 0.531 450 G N -1.293 107.504 108.800 -0.004 0.000 2.735 450 G HA2 0.665 4.627 3.960 0.002 0.000 0.301 450 G HA3 0.665 4.627 3.960 0.002 0.000 0.301 450 G C -0.364 174.535 174.900 -0.002 0.000 1.279 450 G CA -0.574 44.524 45.100 -0.004 0.000 1.019 450 G HN 0.399 nan 8.290 nan 0.000 0.497 451 Q N -0.086 119.711 119.800 -0.006 0.000 2.227 451 Q HA 0.250 4.591 4.340 0.002 0.000 0.245 451 Q C -0.041 175.959 176.000 -0.000 0.000 0.926 451 Q CA -0.460 55.341 55.803 -0.002 0.000 0.895 451 Q CB 1.697 30.433 28.738 -0.004 0.000 1.230 451 Q HN 0.529 nan 8.270 nan 0.000 0.450 452 Q N 1.628 121.433 119.800 0.007 0.000 2.436 452 Q HA -0.230 4.111 4.340 0.002 0.000 0.326 452 Q C -0.682 175.323 176.000 0.008 0.000 1.079 452 Q CA 0.969 56.780 55.803 0.013 0.000 1.049 452 Q CB -0.187 28.563 28.738 0.021 0.000 1.047 452 Q HN 0.697 nan 8.270 nan 0.000 0.386 453 N N 0.541 119.243 118.700 0.004 0.000 2.776 453 N HA -0.189 4.552 4.740 0.002 0.000 0.249 453 N C -1.546 173.948 175.510 -0.027 0.000 1.111 453 N CA 0.214 53.264 53.050 -0.000 0.000 0.711 453 N CB -0.705 37.801 38.487 0.030 0.000 1.065 453 N HN 0.168 nan 8.380 nan 0.000 0.556 454 V N 1.248 121.128 119.914 -0.057 0.000 2.531 454 V HA 0.483 4.605 4.120 0.002 0.000 0.301 454 V C 0.109 176.118 176.094 -0.142 0.000 1.034 454 V CA -0.686 61.568 62.300 -0.077 0.000 0.865 454 V CB 2.009 33.806 31.823 -0.044 0.000 0.995 454 V HN 0.090 nan 8.190 nan 0.000 0.424 455 L N 4.259 125.359 121.223 -0.205 0.000 2.309 455 L HA 0.573 4.914 4.340 0.002 0.000 0.282 455 L C -0.293 176.498 176.870 -0.131 0.000 1.036 455 L CA -0.403 54.275 54.840 -0.269 0.000 0.806 455 L CB 1.427 43.208 42.059 -0.463 0.000 1.220 455 L HN 0.633 nan 8.230 nan 0.000 0.429 456 N N 0.890 119.567 118.700 -0.039 0.000 2.417 456 N HA 0.496 5.237 4.740 0.002 0.000 0.274 456 N C -0.623 174.953 175.510 0.111 0.000 0.987 456 N CA -0.529 52.532 53.050 0.018 0.000 0.912 456 N CB 1.955 40.457 38.487 0.025 0.000 1.177 456 N HN 0.620 nan 8.380 nan 0.000 0.490 457 T N -0.857 113.730 114.554 0.054 0.000 2.950 457 T HA 0.822 5.174 4.350 0.002 0.000 0.288 457 T C -0.512 174.216 174.700 0.047 0.000 1.035 457 T CA -0.708 61.412 62.100 0.034 0.000 1.028 457 T CB 0.925 69.707 68.868 -0.142 0.000 1.109 457 T HN 0.446 nan 8.240 nan 0.000 0.514 458 F N -2.467 117.279 119.950 -0.340 0.000 3.052 458 F HA 0.769 5.297 4.527 0.002 0.000 0.323 458 F C -2.463 173.017 175.800 -0.533 0.000 1.178 458 F CA -2.112 55.647 58.000 -0.402 0.000 0.892 458 F CB 0.837 39.734 39.000 -0.171 0.000 1.416 458 F HN 0.654 nan 8.300 nan 0.000 0.488 459 W N 2.377 123.625 121.300 -0.086 0.000 2.606 459 W HA 0.748 5.409 4.660 0.002 0.000 0.332 459 W C -0.496 175.861 176.519 -0.271 0.000 1.052 459 W CA -0.901 56.300 57.345 -0.241 0.000 1.223 459 W CB 1.983 31.385 29.460 -0.096 0.000 1.383 459 W HN 0.632 nan 8.180 nan 0.000 0.524 460 M N 2.211 121.633 119.600 -0.295 0.000 2.464 460 M HA 0.390 4.872 4.480 0.002 0.000 0.308 460 M C -1.089 174.909 176.300 -0.505 0.000 1.127 460 M CA -0.464 54.587 55.300 -0.415 0.000 0.913 460 M CB 1.934 34.143 32.600 -0.651 0.000 1.689 460 M HN 0.473 nan 8.290 nan 0.000 0.445 461 Q N 2.304 121.921 119.800 -0.305 0.000 2.314 461 Q HA 0.508 4.849 4.340 0.002 0.000 0.259 461 Q C -1.272 174.508 176.000 -0.366 0.000 0.951 461 Q CA -0.467 55.152 55.803 -0.307 0.000 0.909 461 Q CB 2.137 30.767 28.738 -0.180 0.000 1.236 461 Q HN 0.704 nan 8.270 nan 0.000 0.444 462 S N 1.521 116.879 115.700 -0.570 0.000 2.566 462 S HA 0.428 4.899 4.470 0.002 0.000 0.298 462 S C -1.128 173.100 174.600 -0.620 0.000 1.083 462 S CA -0.904 56.954 58.200 -0.571 0.000 0.978 462 S CB 1.360 64.250 63.200 -0.518 0.000 1.073 462 S HN 0.438 nan 8.310 nan 0.000 0.491 463 D N 1.948 122.175 120.400 -0.289 0.000 2.168 463 D HA 0.524 5.165 4.640 0.002 0.000 0.246 463 D C -0.398 175.979 176.300 0.128 0.000 1.050 463 D CA -0.268 53.683 54.000 -0.082 0.000 0.857 463 D CB 1.703 42.373 40.800 -0.216 0.000 1.169 463 D HN 0.343 nan 8.370 nan 0.000 0.453 464 V N -0.074 120.025 119.914 0.309 0.000 2.680 464 V HA 0.542 4.664 4.120 0.002 0.000 0.309 464 V C -0.148 176.129 176.094 0.305 0.000 1.052 464 V CA -1.068 61.407 62.300 0.293 0.000 0.908 464 V CB 1.949 33.915 31.823 0.239 0.000 1.001 464 V HN 0.308 nan 8.190 nan 0.000 0.431 465 N N 3.146 121.990 118.700 0.240 0.000 2.414 465 N HA 0.379 5.120 4.740 0.002 0.000 0.256 465 N C 0.232 175.751 175.510 0.015 0.000 1.029 465 N CA -0.715 52.365 53.050 0.050 0.000 0.948 465 N CB 1.400 39.887 38.487 -0.000 0.000 1.102 465 N HN 0.865 nan 8.380 nan 0.000 0.496 466 L N 1.806 123.018 121.223 -0.018 0.000 2.607 466 L HA 0.421 4.762 4.340 0.002 0.000 0.228 466 L C 1.803 178.674 176.870 0.001 0.000 1.123 466 L CA 0.193 55.047 54.840 0.023 0.000 0.890 466 L CB -0.621 41.479 42.059 0.068 0.000 1.103 466 L HN 0.411 nan 8.230 nan 0.000 0.468 467 S N 1.005 116.672 115.700 -0.056 0.000 2.374 467 S HA -0.223 4.249 4.470 0.002 0.000 0.227 467 S C 1.947 176.519 174.600 -0.048 0.000 1.037 467 S CA 1.820 59.986 58.200 -0.058 0.000 1.024 467 S CB -0.150 62.995 63.200 -0.091 0.000 0.861 467 S HN 0.653 nan 8.310 nan 0.000 0.456 468 K N -0.159 120.214 120.400 -0.046 0.000 2.283 468 K HA 0.001 4.322 4.320 0.002 0.000 0.202 468 K C 1.856 178.396 176.600 -0.099 0.000 1.048 468 K CA 1.006 57.259 56.287 -0.056 0.000 0.948 468 K CB -0.321 32.162 32.500 -0.029 0.000 0.742 468 K HN 0.478 nan 8.250 nan 0.000 0.458 469 G N 0.547 109.292 108.800 -0.092 0.000 3.088 469 G HA2 0.037 3.998 3.960 0.002 0.000 0.217 469 G HA3 0.037 3.998 3.960 0.002 0.000 0.217 469 G C -0.056 174.777 174.900 -0.113 0.000 1.159 469 G CA -0.313 44.696 45.100 -0.151 0.000 0.760 469 G HN 0.036 nan 8.290 nan 0.000 0.550 470 L N 2.511 123.697 121.223 -0.061 0.000 2.352 470 L HA 0.360 4.701 4.340 0.002 0.000 0.272 470 L C -0.729 176.087 176.870 -0.090 0.000 1.109 470 L CA -1.070 53.758 54.840 -0.020 0.000 0.952 470 L CB 0.121 42.211 42.059 0.051 0.000 1.314 470 L HN -0.038 nan 8.230 nan 0.000 0.427 471 D N 4.921 125.224 120.400 -0.161 0.000 2.493 471 D HA -0.003 4.638 4.640 0.002 0.000 0.240 471 D C 0.642 176.815 176.300 -0.210 0.000 1.142 471 D CA 0.411 54.194 54.000 -0.362 0.000 0.872 471 D CB 0.310 40.847 40.800 -0.438 0.000 1.173 471 D HN 0.467 nan 8.370 nan 0.000 0.467 472 F N -0.639 119.285 119.950 -0.043 0.000 2.953 472 F HA -0.273 4.255 4.527 0.002 0.000 0.292 472 F C 0.863 176.656 175.800 -0.012 0.000 0.747 472 F CA 0.339 58.321 58.000 -0.030 0.000 1.222 472 F CB -2.226 36.765 39.000 -0.016 0.000 1.457 472 F HN 0.068 nan 8.300 nan 0.000 0.383 473 S N 0.108 115.854 115.700 0.076 0.000 2.610 473 S HA 0.364 4.835 4.470 0.002 0.000 0.273 473 S C 0.385 175.006 174.600 0.034 0.000 1.274 473 S CA -0.898 57.337 58.200 0.059 0.000 1.023 473 S CB 0.955 64.177 63.200 0.037 0.000 0.962 473 S HN 0.113 nan 8.310 nan 0.000 0.523 474 D N 1.914 122.336 120.400 0.037 0.000 2.406 474 D HA 0.068 4.709 4.640 0.002 0.000 0.234 474 D C 0.826 177.127 176.300 0.002 0.000 1.196 474 D CA 0.349 54.363 54.000 0.023 0.000 0.881 474 D CB 0.460 41.276 40.800 0.025 0.000 1.205 474 D HN 0.253 nan 8.370 nan 0.000 0.453 475 R N -0.075 120.423 120.500 -0.003 0.000 2.527 475 R HA 0.643 4.984 4.340 0.002 0.000 0.236 475 R C 0.473 176.759 176.300 -0.023 0.000 1.257 475 R CA -0.353 55.737 56.100 -0.017 0.000 1.088 475 R CB -0.187 30.106 30.300 -0.012 0.000 1.396 475 R HN 0.686 nan 8.270 nan 0.000 0.571 476 G N 0.749 109.529 108.800 -0.032 0.000 2.721 476 G HA2 -0.144 3.818 3.960 0.002 0.000 0.686 476 G HA3 -0.144 3.818 3.960 0.002 0.000 0.686 476 G C -2.798 172.039 174.900 -0.105 0.000 1.236 476 G CA -1.107 43.965 45.100 -0.047 0.000 0.786 476 G HN 0.294 nan 8.290 nan 0.000 0.616 477 P HA 0.415 nan 4.420 nan 0.000 0.268 477 P C -0.146 176.898 177.300 -0.427 0.000 1.205 477 P CA -0.274 62.597 63.100 -0.383 0.000 0.771 477 P CB 1.137 32.508 31.700 -0.549 0.000 0.858 478 V N 4.394 124.033 119.914 -0.458 0.000 2.482 478 V HA 0.309 4.430 4.120 0.002 0.000 0.295 478 V C -0.770 175.128 176.094 -0.326 0.000 1.026 478 V CA -0.547 61.569 62.300 -0.306 0.000 0.856 478 V CB 0.681 32.428 31.823 -0.127 0.000 1.001 478 V HN 0.373 nan 8.190 nan 0.000 0.424 479 Y N 2.412 122.715 120.300 0.004 0.000 2.361 479 Y HA 0.770 5.321 4.550 0.002 0.000 0.332 479 Y C 0.555 176.454 175.900 -0.002 0.000 1.101 479 Y CA -0.658 57.448 58.100 0.010 0.000 1.137 479 Y CB 1.753 40.219 38.460 0.010 0.000 1.207 479 Y HN 0.702 nan 8.280 nan 0.000 0.463 480 A N 3.528 126.459 122.820 0.185 0.000 2.317 480 A HA 0.731 5.052 4.320 0.002 0.000 0.327 480 A C -0.529 177.172 177.584 0.195 0.000 1.178 480 A CA -0.910 51.202 52.037 0.126 0.000 0.817 480 A CB 0.731 19.766 19.000 0.060 0.000 1.189 480 A HN 0.845 nan 8.150 nan 0.000 0.489 481 R N 2.385 122.957 120.500 0.121 0.000 2.288 481 R HA 0.583 4.924 4.340 0.002 0.000 0.326 481 R C -1.359 174.997 176.300 0.094 0.000 0.959 481 R CA -0.383 55.740 56.100 0.038 0.000 0.834 481 R CB 0.376 30.657 30.300 -0.031 0.000 1.157 481 R HN 0.700 nan 8.270 nan 0.000 0.470 482 F N 0.285 120.251 119.950 0.027 0.000 2.538 482 F HA 0.610 5.138 4.527 0.002 0.000 0.325 482 F C -0.773 175.086 175.800 0.098 0.000 1.066 482 F CA -1.029 57.012 58.000 0.069 0.000 0.946 482 F CB 1.749 40.807 39.000 0.096 0.000 1.199 482 F HN 0.118 nan 8.300 nan 0.000 0.473 483 T N 1.720 116.411 114.554 0.229 0.000 2.767 483 T HA 0.484 4.835 4.350 0.002 0.000 0.284 483 T C -0.991 173.901 174.700 0.320 0.000 0.973 483 T CA -0.474 61.688 62.100 0.104 0.000 0.996 483 T CB 0.424 69.302 68.868 0.018 0.000 0.927 483 T HN 0.888 nan 8.240 nan 0.000 0.456 484 H N 0.507 119.726 119.070 0.248 0.000 2.928 484 H HA 0.741 5.298 4.556 0.002 0.000 0.371 484 H C -0.797 174.784 175.328 0.422 0.000 1.186 484 H CA -1.340 54.932 56.048 0.373 0.000 1.134 484 H CB 0.449 30.347 29.762 0.228 0.000 1.824 484 H HN 0.392 nan 8.280 nan 0.000 0.554 485 L N 1.787 123.387 121.223 0.629 0.000 2.483 485 L HA 0.282 4.623 4.340 0.002 0.000 0.275 485 L C -0.261 176.672 176.870 0.105 0.000 1.220 485 L CA 0.645 55.597 54.840 0.187 0.000 0.833 485 L CB 0.050 42.289 42.059 0.299 0.000 1.102 485 L HN 0.898 nan 8.230 nan 0.000 0.490 486 N N -0.252 118.247 118.700 -0.335 0.000 3.020 486 N HA 0.426 5.168 4.740 0.002 0.000 0.248 486 N C -1.804 173.522 175.510 -0.307 0.000 1.480 486 N CA -0.492 52.346 53.050 -0.353 0.000 0.874 486 N CB 1.309 39.344 38.487 -0.752 0.000 1.433 486 N HN 0.793 nan 8.380 nan 0.000 0.530 487 H N -1.717 117.350 119.070 -0.005 0.000 2.821 487 H HA 0.655 5.212 4.556 0.002 0.000 0.373 487 H C -0.525 175.047 175.328 0.406 0.000 1.165 487 H CA -0.928 55.248 56.048 0.214 0.000 1.154 487 H CB 0.963 30.842 29.762 0.195 0.000 1.765 487 H HN 0.126 nan 8.280 nan 0.000 0.549 488 R N 2.130 122.888 120.500 0.429 0.000 2.491 488 R HA 0.207 4.548 4.340 0.002 0.000 0.283 488 R C -2.367 174.136 176.300 0.338 0.000 1.072 488 R CA -2.125 54.129 56.100 0.257 0.000 1.048 488 R CB -0.301 30.071 30.300 0.119 0.000 0.983 488 R HN 0.631 nan 8.270 nan 0.000 0.450 489 P HA 0.028 nan 4.420 nan 0.000 0.267 489 P C -0.698 176.731 177.300 0.215 0.000 1.200 489 P CA 0.296 63.491 63.100 0.158 0.000 0.772 489 P CB 0.287 32.005 31.700 0.030 0.000 0.855 490 F N -0.111 119.850 119.950 0.018 0.000 2.692 490 F HA 0.804 5.332 4.527 0.002 0.000 0.320 490 F C -0.584 175.133 175.800 -0.139 0.000 1.123 490 F CA -1.488 56.467 58.000 -0.074 0.000 0.961 490 F CB 1.624 40.551 39.000 -0.121 0.000 1.383 490 F HN 0.355 nan 8.300 nan 0.000 0.483 491 R N 0.353 120.854 120.500 0.003 0.000 2.771 491 R HA 0.585 4.926 4.340 0.002 0.000 0.274 491 R C -2.291 173.975 176.300 -0.057 0.000 0.987 491 R CA -0.923 55.109 56.100 -0.113 0.000 0.908 491 R CB 1.613 31.895 30.300 -0.030 0.000 1.213 491 R HN 0.763 nan 8.270 nan 0.000 0.468 492 Y N 0.571 120.967 120.300 0.160 0.000 2.310 492 Y HA 0.446 4.997 4.550 0.002 0.000 0.326 492 Y C 0.007 175.978 175.900 0.118 0.000 1.151 492 Y CA -0.718 57.486 58.100 0.173 0.000 1.195 492 Y CB 1.938 40.514 38.460 0.194 0.000 1.210 492 Y HN 0.208 nan 8.280 nan 0.000 0.483 493 V N 5.475 125.542 119.914 0.254 0.000 2.409 493 V HA 0.403 4.525 4.120 0.002 0.000 0.290 493 V C -0.478 175.706 176.094 0.149 0.000 1.017 493 V CA -0.807 61.592 62.300 0.166 0.000 0.841 493 V CB 1.101 32.989 31.823 0.108 0.000 1.003 493 V HN 0.586 nan 8.190 nan 0.000 0.426 494 I N 5.485 126.132 120.570 0.129 0.000 2.389 494 I HA 0.497 4.668 4.170 0.002 0.000 0.288 494 I C -0.112 176.036 176.117 0.052 0.000 0.999 494 I CA -0.555 60.796 61.300 0.084 0.000 1.129 494 I CB 1.709 39.753 38.000 0.073 0.000 1.288 494 I HN 0.383 nan 8.210 nan 0.000 0.444 495 K N 5.386 125.807 120.400 0.034 0.000 2.182 495 K HA 0.879 5.200 4.320 0.002 0.000 0.262 495 K C -0.883 175.718 176.600 0.002 0.000 0.957 495 K CA -0.670 55.629 56.287 0.020 0.000 0.842 495 K CB 2.469 34.982 32.500 0.021 0.000 1.099 495 K HN 0.674 nan 8.250 nan 0.000 0.438 496 A N 2.398 125.215 122.820 -0.004 0.000 2.488 496 A HA 0.375 4.697 4.320 0.002 0.000 0.298 496 A C -1.152 176.424 177.584 -0.014 0.000 1.044 496 A CA -0.807 51.220 52.037 -0.017 0.000 0.693 496 A CB 1.198 20.181 19.000 -0.029 0.000 1.272 496 A HN 0.675 nan 8.150 nan 0.000 0.402 497 N N 1.488 120.178 118.700 -0.017 0.000 2.422 497 N HA 0.206 4.947 4.740 0.002 0.000 0.266 497 N C -0.585 174.913 175.510 -0.020 0.000 1.007 497 N CA 0.001 53.042 53.050 -0.015 0.000 0.941 497 N CB 0.668 39.148 38.487 -0.012 0.000 1.115 497 N HN 0.679 nan 8.380 nan 0.000 0.492 498 N N 2.320 121.009 118.700 -0.019 0.000 2.589 498 N HA 0.048 4.790 4.740 0.002 0.000 0.232 498 N C 0.541 176.041 175.510 -0.017 0.000 1.015 498 N CA -0.186 52.852 53.050 -0.021 0.000 0.931 498 N CB 0.541 39.014 38.487 -0.023 0.000 1.150 498 N HN 0.662 nan 8.380 nan 0.000 0.512 499 T N 0.066 114.610 114.554 -0.016 0.000 3.055 499 T HA 0.175 4.526 4.350 0.002 0.000 0.265 499 T C 0.863 175.555 174.700 -0.013 0.000 1.111 499 T CA 0.221 62.313 62.100 -0.014 0.000 1.118 499 T CB 0.292 69.153 68.868 -0.013 0.000 0.909 499 T HN 0.377 nan 8.240 nan 0.000 0.501 500 A N 1.436 124.248 122.820 -0.015 0.000 2.793 500 A HA 0.755 5.077 4.320 0.002 0.000 0.236 500 A C 1.616 179.192 177.584 -0.013 0.000 1.242 500 A CA 0.052 52.081 52.037 -0.013 0.000 0.885 500 A CB 0.418 19.410 19.000 -0.013 0.000 1.436 500 A HN 0.301 nan 8.150 nan 0.000 0.483 501 S N -0.510 115.184 115.700 -0.010 0.000 2.501 501 S HA 0.344 4.815 4.470 0.002 0.000 0.220 501 S C 1.024 175.619 174.600 -0.009 0.000 0.997 501 S CA 0.670 58.865 58.200 -0.009 0.000 0.919 501 S CB -0.756 62.441 63.200 -0.005 0.000 0.778 501 S HN 1.728 nan 8.310 nan 0.000 0.523 502 A N 2.084 124.898 122.820 -0.009 0.000 2.566 502 A HA 0.310 4.632 4.320 0.002 0.000 0.245 502 A C 1.076 178.645 177.584 -0.026 0.000 1.056 502 A CA -0.156 51.874 52.037 -0.010 0.000 0.757 502 A CB 0.105 19.098 19.000 -0.011 0.000 0.979 502 A HN 0.388 nan 8.150 nan 0.000 0.508 503 R N 1.305 121.782 120.500 -0.038 0.000 2.509 503 R HA 0.217 4.558 4.340 0.002 0.000 0.297 503 R C 0.037 176.272 176.300 -0.109 0.000 0.951 503 R CA 0.304 56.368 56.100 -0.059 0.000 1.103 503 R CB 0.388 30.659 30.300 -0.048 0.000 1.283 503 R HN 0.814 nan 8.270 nan 0.000 0.534 504 R N -0.872 119.542 120.500 -0.143 0.000 2.707 504 R HA 0.447 4.788 4.340 0.002 0.000 0.272 504 R C -1.046 175.151 176.300 -0.172 0.000 1.011 504 R CA -0.415 55.525 56.100 -0.266 0.000 0.893 504 R CB 2.590 32.520 30.300 -0.617 0.000 1.233 504 R HN -0.123 nan 8.270 nan 0.000 0.464 505 T N -0.033 114.421 114.554 -0.167 0.000 2.853 505 T HA 0.359 4.710 4.350 0.002 0.000 0.311 505 T C -1.278 173.379 174.700 -0.072 0.000 1.307 505 T CA -0.359 61.706 62.100 -0.058 0.000 1.019 505 T CB 1.891 70.713 68.868 -0.075 0.000 1.264 505 T HN 0.444 nan 8.240 nan 0.000 0.497 506 T N 2.750 117.291 114.554 -0.022 0.000 2.744 506 T HA 0.510 4.861 4.350 0.002 0.000 0.291 506 T C -0.101 174.463 174.700 -0.226 0.000 0.957 506 T CA -0.430 61.609 62.100 -0.102 0.000 1.002 506 T CB 0.878 69.739 68.868 -0.011 0.000 0.919 506 T HN 0.482 nan 8.240 nan 0.000 0.468 507 V N 5.599 125.206 119.914 -0.511 0.000 2.461 507 V HA 0.384 4.505 4.120 0.002 0.000 0.275 507 V C 0.437 176.275 176.094 -0.427 0.000 1.047 507 V CA -0.528 61.411 62.300 -0.601 0.000 0.955 507 V CB 0.379 31.526 31.823 -1.126 0.000 0.988 507 V HN 0.728 nan 8.190 nan 0.000 0.471 508 R N 5.584 125.988 120.500 -0.160 0.000 2.439 508 R HA 0.702 5.043 4.340 0.002 0.000 0.310 508 R C -1.222 175.138 176.300 0.100 0.000 0.955 508 R CA -0.537 55.578 56.100 0.025 0.000 0.853 508 R CB 2.045 32.495 30.300 0.250 0.000 1.171 508 R HN 0.598 nan 8.270 nan 0.000 0.449 509 I N 3.690 124.266 120.570 0.009 0.000 2.436 509 I HA 0.475 4.647 4.170 0.002 0.000 0.289 509 I C -0.808 175.364 176.117 0.091 0.000 1.010 509 I CA -0.626 60.711 61.300 0.060 0.000 1.098 509 I CB 1.263 39.140 38.000 -0.206 0.000 1.266 509 I HN 0.423 nan 8.210 nan 0.000 0.434 510 F N 6.072 126.235 119.950 0.355 0.000 2.599 510 F HA 0.659 5.187 4.527 0.002 0.000 0.311 510 F C -0.126 175.986 175.800 0.520 0.000 1.076 510 F CA -0.908 57.357 58.000 0.442 0.000 0.937 510 F CB 2.221 41.540 39.000 0.532 0.000 1.282 510 F HN 0.260 nan 8.300 nan 0.000 0.460 511 I N 0.308 121.267 120.570 0.648 0.000 2.934 511 I HA 1.035 5.206 4.170 0.002 0.000 0.306 511 I C -1.365 174.831 176.117 0.132 0.000 1.110 511 I CA -0.890 60.710 61.300 0.500 0.000 1.019 511 I CB 2.274 40.529 38.000 0.426 0.000 1.227 511 I HN 0.656 nan 8.210 nan 0.000 0.434 512 A N 3.831 126.482 122.820 -0.282 0.000 2.574 512 A HA 0.835 5.157 4.320 0.002 0.000 0.297 512 A C -3.059 173.919 177.584 -1.011 0.000 1.062 512 A CA -1.462 50.047 52.037 -0.880 0.000 0.686 512 A CB 1.527 19.352 19.000 -1.957 0.000 1.285 512 A HN 0.560 nan 8.150 nan 0.000 0.403 513 P HA 0.073 nan 4.420 nan 0.000 0.268 513 P C 0.235 177.356 177.300 -0.299 0.000 1.204 513 P CA 0.140 62.592 63.100 -1.080 0.000 0.768 513 P CB 0.913 32.273 31.700 -0.567 0.000 0.842 514 K N 1.461 121.767 120.400 -0.157 0.000 2.147 514 K HA -0.054 4.267 4.320 0.002 0.000 0.205 514 K C 0.789 177.465 176.600 0.127 0.000 1.049 514 K CA 1.271 57.581 56.287 0.038 0.000 0.936 514 K CB 0.054 32.574 32.500 0.033 0.000 0.722 514 K HN 0.685 nan 8.250 nan 0.000 0.446 515 T N -1.016 113.545 114.554 0.012 0.000 2.916 515 T HA 0.261 4.612 4.350 0.002 0.000 0.292 515 T C -0.491 173.888 174.700 -0.535 0.000 1.064 515 T CA -1.097 60.830 62.100 -0.288 0.000 1.011 515 T CB 1.767 70.509 68.868 -0.209 0.000 1.152 515 T HN 0.133 nan 8.240 nan 0.000 0.510 516 D N 0.260 120.041 120.400 -1.031 0.000 2.530 516 D HA 0.278 4.920 4.640 0.002 0.000 0.282 516 D C 0.924 176.934 176.300 -0.485 0.000 1.204 516 D CA -0.583 52.726 54.000 -1.151 0.000 1.093 516 D CB 0.054 39.836 40.800 -1.697 0.000 1.154 516 D HN 0.542 nan 8.370 nan 0.000 0.593 517 E N -1.109 118.877 120.200 -0.356 0.000 2.265 517 E HA -0.076 4.275 4.350 0.002 0.000 0.196 517 E C 1.717 178.214 176.600 -0.172 0.000 0.996 517 E CA 1.017 57.304 56.400 -0.188 0.000 0.832 517 E CB -0.180 29.445 29.700 -0.126 0.000 0.756 517 E HN 0.346 nan 8.360 nan 0.000 0.491 518 R N 0.413 120.782 120.500 -0.219 0.000 2.310 518 R HA 0.126 4.468 4.340 0.002 0.000 0.202 518 R C 0.272 176.475 176.300 -0.161 0.000 0.933 518 R CA 0.213 56.214 56.100 -0.166 0.000 1.054 518 R CB -0.168 30.035 30.300 -0.162 0.000 0.985 518 R HN 0.037 nan 8.270 nan 0.000 0.489 519 N N 0.650 119.234 118.700 -0.193 0.000 2.754 519 N HA -0.170 4.572 4.740 0.002 0.000 0.248 519 N C -1.316 174.085 175.510 -0.181 0.000 1.093 519 N CA 0.687 53.636 53.050 -0.167 0.000 0.699 519 N CB -0.962 37.464 38.487 -0.101 0.000 1.016 519 N HN 0.221 nan 8.380 nan 0.000 0.552 520 L N -0.265 120.800 121.223 -0.264 0.000 2.341 520 L HA 0.685 5.026 4.340 0.002 0.000 0.267 520 L C -1.887 174.803 176.870 -0.301 0.000 1.009 520 L CA -2.115 52.589 54.840 -0.227 0.000 0.819 520 L CB 1.746 43.687 42.059 -0.197 0.000 1.323 520 L HN -0.091 nan 8.230 nan 0.000 0.425 521 P HA -0.036 nan 4.420 nan 0.000 0.269 521 P C -1.271 175.960 177.300 -0.115 0.000 1.209 521 P CA -0.136 62.898 63.100 -0.110 0.000 0.776 521 P CB 0.248 31.944 31.700 -0.007 0.000 0.876 522 W N 1.198 122.458 121.300 -0.066 0.000 2.202 522 W HA 0.464 5.126 4.660 0.002 0.000 0.332 522 W C 0.646 177.137 176.519 -0.048 0.000 1.263 522 W CA -0.369 56.933 57.345 -0.072 0.000 1.223 522 W CB 0.292 29.687 29.460 -0.108 0.000 1.128 522 W HN 0.353 nan 8.180 nan 0.000 0.573 523 A N 3.139 126.095 122.820 0.228 0.000 2.477 523 A HA 0.140 4.461 4.320 0.002 0.000 0.246 523 A C 0.942 178.594 177.584 0.113 0.000 1.078 523 A CA -0.478 51.641 52.037 0.136 0.000 0.770 523 A CB 0.437 19.492 19.000 0.091 0.000 1.011 523 A HN 0.860 nan 8.150 nan 0.000 0.494 524 L N 3.406 124.654 121.223 0.041 0.000 2.131 524 L HA -0.158 4.183 4.340 0.002 0.000 0.210 524 L C 2.689 179.508 176.870 -0.084 0.000 1.092 524 L CA 2.883 57.694 54.840 -0.048 0.000 0.759 524 L CB -0.799 41.214 42.059 -0.078 0.000 0.903 524 L HN 0.898 nan 8.230 nan 0.000 0.435 525 S N -1.675 114.004 115.700 -0.036 0.000 2.400 525 S HA -0.193 4.278 4.470 0.002 0.000 0.232 525 S C 1.598 176.177 174.600 -0.035 0.000 1.025 525 S CA 1.434 59.612 58.200 -0.036 0.000 0.993 525 S CB -0.608 62.586 63.200 -0.010 0.000 0.808 525 S HN 0.574 nan 8.310 nan 0.000 0.478 526 D N 0.824 121.222 120.400 -0.004 0.000 2.201 526 D HA -0.018 4.623 4.640 0.002 0.000 0.209 526 D C 2.119 178.259 176.300 -0.267 0.000 0.961 526 D CA 0.738 54.732 54.000 -0.011 0.000 0.861 526 D CB -0.509 40.422 40.800 0.219 0.000 0.997 526 D HN 0.523 nan 8.370 nan 0.000 0.486 527 Q N 1.169 120.743 119.800 -0.376 0.000 2.291 527 Q HA -0.136 4.205 4.340 0.002 0.000 0.205 527 Q C 2.215 177.879 176.000 -0.560 0.000 0.970 527 Q CA 0.747 56.047 55.803 -0.839 0.000 0.876 527 Q CB 0.138 28.416 28.738 -0.765 0.000 0.935 527 Q HN 0.255 nan 8.270 nan 0.000 0.455 528 R N -0.011 120.279 120.500 -0.350 0.000 2.127 528 R HA -0.142 4.199 4.340 0.002 0.000 0.238 528 R C 1.418 177.574 176.300 -0.240 0.000 1.134 528 R CA 1.653 57.550 56.100 -0.338 0.000 0.975 528 R CB -0.216 29.981 30.300 -0.173 0.000 0.865 528 R HN 0.057 nan 8.270 nan 0.000 0.447 529 K N -0.176 120.098 120.400 -0.211 0.000 2.459 529 K HA 0.140 4.461 4.320 0.002 0.000 0.193 529 K C 1.479 177.955 176.600 -0.206 0.000 1.030 529 K CA 0.406 56.615 56.287 -0.129 0.000 1.026 529 K CB 0.266 32.725 32.500 -0.069 0.000 0.809 529 K HN 0.185 nan 8.250 nan 0.000 0.504 530 M N -0.142 119.208 119.600 -0.416 0.000 2.465 530 M HA 0.145 4.626 4.480 0.002 0.000 0.249 530 M C -0.088 175.922 176.300 -0.484 0.000 1.130 530 M CA 0.279 55.272 55.300 -0.512 0.000 1.067 530 M CB -0.074 31.981 32.600 -0.908 0.000 1.394 530 M HN -0.074 nan 8.290 nan 0.000 0.483 531 F N 2.826 122.525 119.950 -0.418 0.000 2.502 531 F HA 0.172 4.700 4.527 0.002 0.000 0.371 531 F C 0.870 176.733 175.800 0.106 0.000 1.083 531 F CA -0.386 57.447 58.000 -0.278 0.000 1.174 531 F CB -0.009 38.507 39.000 -0.807 0.000 1.096 531 F HN 0.030 nan 8.300 nan 0.000 0.545 532 I N 1.052 121.818 120.570 0.327 0.000 2.336 532 I HA 0.436 4.607 4.170 0.002 0.000 0.292 532 I C -0.177 176.082 176.117 0.237 0.000 0.991 532 I CA -0.795 60.650 61.300 0.242 0.000 1.227 532 I CB 1.404 39.466 38.000 0.103 0.000 1.366 532 I HN 0.482 nan 8.210 nan 0.000 0.466 533 E N 5.458 125.672 120.200 0.023 0.000 2.324 533 E HA 0.112 4.463 4.350 0.002 0.000 0.271 533 E C 0.271 176.728 176.600 -0.238 0.000 1.028 533 E CA -0.310 55.813 56.400 -0.461 0.000 0.890 533 E CB 0.869 30.277 29.700 -0.486 0.000 1.004 533 E HN 0.705 nan 8.360 nan 0.000 0.431 534 M N 2.054 121.548 119.600 -0.176 0.000 2.571 534 M HA 0.215 4.696 4.480 0.002 0.000 0.259 534 M C -0.108 176.181 176.300 -0.017 0.000 1.205 534 M CA 0.383 55.677 55.300 -0.010 0.000 1.138 534 M CB 0.052 32.754 32.600 0.170 0.000 1.329 534 M HN 0.406 nan 8.290 nan 0.000 0.503 535 D N -0.321 120.036 120.400 -0.071 0.000 2.683 535 D HA 0.378 5.019 4.640 0.002 0.000 0.246 535 D C -1.400 174.936 176.300 0.062 0.000 1.238 535 D CA -0.309 53.709 54.000 0.030 0.000 0.759 535 D CB 2.320 43.177 40.800 0.094 0.000 1.349 535 D HN -0.032 nan 8.370 nan 0.000 0.426 536 R N 2.059 122.679 120.500 0.202 0.000 2.603 536 R HA 0.476 4.818 4.340 0.002 0.000 0.280 536 R C -1.787 174.660 176.300 0.246 0.000 1.185 536 R CA -0.550 55.622 56.100 0.120 0.000 1.039 536 R CB 0.545 30.874 30.300 0.048 0.000 1.247 536 R HN 0.341 nan 8.270 nan 0.000 0.413 537 F N 0.828 120.764 119.950 -0.023 0.000 2.672 537 F HA 0.455 4.983 4.527 0.002 0.000 0.311 537 F C -1.581 174.214 175.800 -0.007 0.000 1.113 537 F CA -1.131 56.858 58.000 -0.019 0.000 0.996 537 F CB 0.780 39.763 39.000 -0.029 0.000 1.286 537 F HN -0.037 nan 8.300 nan 0.000 0.441 538 V N 3.652 123.605 119.914 0.064 0.000 2.530 538 V HA 0.634 4.755 4.120 0.002 0.000 0.282 538 V C 0.061 176.154 176.094 -0.001 0.000 1.048 538 V CA -0.304 61.980 62.300 -0.026 0.000 0.997 538 V CB 1.023 32.854 31.823 0.013 0.000 0.987 538 V HN 0.920 nan 8.190 nan 0.000 0.477 539 V N 3.682 123.545 119.914 -0.085 0.000 2.914 539 V HA 0.770 4.892 4.120 0.002 0.000 0.314 539 V C -2.669 173.360 176.094 -0.108 0.000 1.084 539 V CA -2.596 59.684 62.300 -0.034 0.000 0.963 539 V CB 2.119 33.957 31.823 0.025 0.000 1.025 539 V HN 0.667 nan 8.190 nan 0.000 0.432 540 P HA 0.417 nan 4.420 nan 0.000 0.274 540 P C -1.031 176.228 177.300 -0.068 0.000 1.231 540 P CA -0.187 62.857 63.100 -0.094 0.000 0.790 540 P CB 1.075 32.736 31.700 -0.065 0.000 0.951 541 L N 1.405 122.586 121.223 -0.070 0.000 2.346 541 L HA 0.395 4.737 4.340 0.002 0.000 0.274 541 L C 0.959 177.806 176.870 -0.038 0.000 1.007 541 L CA -0.659 54.152 54.840 -0.048 0.000 0.818 541 L CB 1.962 43.992 42.059 -0.049 0.000 1.284 541 L HN 0.445 nan 8.230 nan 0.000 0.424 542 S N 1.330 117.014 115.700 -0.027 0.000 2.713 542 S HA 0.754 5.225 4.470 0.002 0.000 0.283 542 S C 0.002 174.590 174.600 -0.019 0.000 1.161 542 S CA -0.787 57.401 58.200 -0.021 0.000 0.999 542 S CB 1.708 64.899 63.200 -0.016 0.000 1.039 542 S HN 0.682 nan 8.310 nan 0.000 0.548 543 A N 0.573 123.383 122.820 -0.016 0.000 2.462 543 A HA 0.635 4.956 4.320 0.002 0.000 0.243 543 A C 1.286 178.863 177.584 -0.012 0.000 1.076 543 A CA 0.305 52.334 52.037 -0.014 0.000 0.773 543 A CB -1.204 17.789 19.000 -0.012 0.000 1.010 543 A HN 2.436 nan 8.150 nan 0.000 0.493 544 G N 1.203 109.996 108.800 -0.011 0.000 2.498 544 G HA2 -0.154 3.807 3.960 0.002 0.000 0.245 544 G HA3 -0.154 3.807 3.960 0.002 0.000 0.245 544 G C -0.275 174.619 174.900 -0.009 0.000 1.204 544 G CA -0.005 45.089 45.100 -0.009 0.000 0.933 544 G HN 0.994 nan 8.290 nan 0.000 0.574 545 E N 2.039 122.236 120.200 -0.006 0.000 2.366 545 E HA 0.218 4.569 4.350 0.002 0.000 0.266 545 E C 0.079 176.677 176.600 -0.002 0.000 1.015 545 E CA 0.172 56.570 56.400 -0.003 0.000 0.906 545 E CB 0.386 30.086 29.700 -0.000 0.000 0.979 545 E HN 0.452 nan 8.360 nan 0.000 0.443 546 N N 1.547 120.246 118.700 -0.002 0.000 2.238 546 N HA 0.325 5.066 4.740 0.002 0.000 0.302 546 N C -1.040 174.476 175.510 0.011 0.000 1.072 546 N CA -0.438 52.613 53.050 0.002 0.000 0.792 546 N CB 2.166 40.650 38.487 -0.005 0.000 1.425 546 N HN 0.193 nan 8.380 nan 0.000 0.478 547 T N 1.809 116.375 114.554 0.020 0.000 2.847 547 T HA 0.465 4.816 4.350 0.002 0.000 0.291 547 T C 0.152 174.880 174.700 0.048 0.000 0.998 547 T CA -0.372 61.748 62.100 0.033 0.000 0.967 547 T CB 0.709 69.597 68.868 0.032 0.000 0.954 547 T HN 0.282 nan 8.240 nan 0.000 0.441 548 I N 3.167 123.778 120.570 0.068 0.000 2.321 548 I HA 0.343 4.514 4.170 0.002 0.000 0.291 548 I C 0.280 176.477 176.117 0.133 0.000 0.998 548 I CA -0.382 60.982 61.300 0.107 0.000 1.227 548 I CB 1.388 39.461 38.000 0.123 0.000 1.368 548 I HN 0.485 nan 8.210 nan 0.000 0.466 549 T N 5.761 120.384 114.554 0.115 0.000 2.797 549 T HA 0.583 4.934 4.350 0.002 0.000 0.279 549 T C -0.434 174.313 174.700 0.080 0.000 0.991 549 T CA -0.713 61.450 62.100 0.105 0.000 0.979 549 T CB 1.416 70.320 68.868 0.061 0.000 0.943 549 T HN 0.396 nan 8.240 nan 0.000 0.444 550 R N 2.576 123.136 120.500 0.100 0.000 2.514 550 R HA 0.321 4.662 4.340 0.002 0.000 0.296 550 R C -0.838 175.463 176.300 0.002 0.000 1.012 550 R CA -0.571 55.519 56.100 -0.017 0.000 0.897 550 R CB 0.803 31.036 30.300 -0.112 0.000 1.184 550 R HN 0.390 nan 8.270 nan 0.000 0.440 551 Q N 1.699 121.435 119.800 -0.108 0.000 2.352 551 Q HA 0.088 4.430 4.340 0.002 0.000 0.260 551 Q C 0.732 176.574 176.000 -0.263 0.000 0.976 551 Q CA 0.645 56.342 55.803 -0.176 0.000 0.881 551 Q CB 1.520 30.173 28.738 -0.142 0.000 1.235 551 Q HN 0.898 nan 8.270 nan 0.000 0.419 552 S N 0.628 116.002 115.700 -0.544 0.000 2.419 552 S HA -0.184 4.287 4.470 0.002 0.000 0.235 552 S C 1.560 175.999 174.600 -0.268 0.000 1.019 552 S CA 1.782 59.558 58.200 -0.706 0.000 0.982 552 S CB -0.494 61.781 63.200 -1.542 0.000 0.789 552 S HN 0.760 nan 8.310 nan 0.000 0.490 553 T N -0.266 114.176 114.554 -0.187 0.000 3.072 553 T HA 0.113 4.464 4.350 0.002 0.000 0.266 553 T C 1.274 175.930 174.700 -0.073 0.000 1.127 553 T CA 0.805 62.858 62.100 -0.079 0.000 1.107 553 T CB -0.418 68.414 68.868 -0.060 0.000 0.910 553 T HN 0.619 nan 8.240 nan 0.000 0.513 554 E N 1.480 121.610 120.200 -0.117 0.000 2.479 554 E HA 0.169 4.520 4.350 0.002 0.000 0.193 554 E C 0.659 177.183 176.600 -0.126 0.000 1.049 554 E CA -0.321 56.000 56.400 -0.131 0.000 0.870 554 E CB 0.185 29.766 29.700 -0.199 0.000 0.944 554 E HN 0.405 nan 8.360 nan 0.000 0.492 555 S N 1.411 117.061 115.700 -0.084 0.000 2.593 555 S HA -0.076 4.396 4.470 0.002 0.000 0.300 555 S C 1.301 175.878 174.600 -0.038 0.000 1.267 555 S CA 0.194 58.367 58.200 -0.046 0.000 1.065 555 S CB 0.512 63.715 63.200 0.006 0.000 0.807 555 S HN 0.322 nan 8.310 nan 0.000 0.499 556 S N 4.525 120.208 115.700 -0.028 0.000 2.603 556 S HA 0.013 4.484 4.470 0.002 0.000 0.220 556 S C 1.301 175.875 174.600 -0.043 0.000 0.967 556 S CA 0.148 58.339 58.200 -0.015 0.000 0.920 556 S CB -0.118 63.095 63.200 0.023 0.000 0.773 556 S HN 0.705 nan 8.310 nan 0.000 0.529 557 L N 2.523 123.690 121.223 -0.092 0.000 2.307 557 L HA 0.290 4.631 4.340 0.002 0.000 0.211 557 L C 0.906 177.712 176.870 -0.107 0.000 1.099 557 L CA 1.213 55.921 54.840 -0.220 0.000 0.816 557 L CB -0.191 41.669 42.059 -0.331 0.000 0.952 557 L HN 0.565 nan 8.230 nan 0.000 0.455 558 T N -1.439 113.109 114.554 -0.009 0.000 2.949 558 T HA 0.597 4.948 4.350 0.002 0.000 0.287 558 T C -0.120 174.608 174.700 0.047 0.000 1.034 558 T CA -0.499 61.634 62.100 0.055 0.000 1.018 558 T CB 1.735 70.659 68.868 0.093 0.000 1.135 558 T HN 0.224 nan 8.240 nan 0.000 0.532 559 I N -1.703 118.895 120.570 0.046 0.000 2.646 559 I HA 0.697 4.868 4.170 0.002 0.000 0.299 559 I C -2.879 173.263 176.117 0.042 0.000 1.036 559 I CA -3.258 58.060 61.300 0.030 0.000 1.074 559 I CB 2.334 40.339 38.000 0.008 0.000 1.258 559 I HN 0.385 nan 8.210 nan 0.000 0.430 560 P HA 0.056 nan 4.420 nan 0.000 0.272 560 P C 0.481 177.876 177.300 0.159 0.000 1.240 560 P CA -0.110 63.058 63.100 0.114 0.000 0.791 560 P CB 0.813 32.572 31.700 0.098 0.000 0.978 561 F N 2.049 122.072 119.950 0.123 0.000 2.087 561 F HA -0.271 4.258 4.527 0.002 0.000 0.299 561 F C 1.823 177.757 175.800 0.222 0.000 1.100 561 F CA 2.128 60.262 58.000 0.222 0.000 1.226 561 F CB -0.425 38.693 39.000 0.197 0.000 0.983 561 F HN 0.378 nan 8.300 nan 0.000 0.479 562 E N -0.760 119.641 120.200 0.335 0.000 2.478 562 E HA -0.173 4.178 4.350 0.002 0.000 0.198 562 E C 1.825 178.474 176.600 0.081 0.000 1.046 562 E CA 0.832 57.366 56.400 0.224 0.000 0.870 562 E CB -0.311 29.504 29.700 0.191 0.000 0.818 562 E HN 0.618 nan 8.360 nan 0.000 0.527 563 Q N 0.031 119.842 119.800 0.018 0.000 2.390 563 Q HA 0.014 4.355 4.340 0.002 0.000 0.216 563 Q C 1.654 177.558 176.000 -0.160 0.000 0.916 563 Q CA 0.829 56.602 55.803 -0.050 0.000 0.911 563 Q CB 0.368 29.085 28.738 -0.034 0.000 1.035 563 Q HN 0.201 nan 8.270 nan 0.000 0.541 564 T N 0.607 115.002 114.554 -0.266 0.000 2.684 564 T HA -0.068 4.283 4.350 0.002 0.000 0.267 564 T C -0.020 174.238 174.700 -0.737 0.000 1.036 564 T CA 1.221 62.980 62.100 -0.567 0.000 1.148 564 T CB -0.084 68.284 68.868 -0.834 0.000 0.863 564 T HN 0.049 nan 8.240 nan 0.000 0.436 565 F N -0.060 119.710 119.950 -0.300 0.000 2.541 565 F HA 0.515 5.044 4.527 0.002 0.000 0.331 565 F C 0.421 176.163 175.800 -0.097 0.000 1.057 565 F CA -1.648 56.202 58.000 -0.250 0.000 0.975 565 F CB 0.867 39.601 39.000 -0.444 0.000 1.246 565 F HN -0.290 nan 8.300 nan 0.000 0.484 566 R N 1.690 122.289 120.500 0.166 0.000 2.449 566 R HA 0.044 4.385 4.340 0.002 0.000 0.296 566 R C -0.382 176.026 176.300 0.179 0.000 1.047 566 R CA -0.219 55.962 56.100 0.136 0.000 1.018 566 R CB 0.142 30.513 30.300 0.119 0.000 0.962 566 R HN 0.752 nan 8.270 nan 0.000 0.428 586 c N -0.353 118.255 118.600 0.013 0.000 2.429 586 c HA -0.061 4.510 4.570 0.002 0.000 0.277 586 c C 2.692 176.684 174.090 -0.164 0.000 1.262 586 c CA 2.111 58.402 56.329 -0.063 0.000 1.733 586 c CB -1.137 41.330 42.510 -0.072 0.000 2.010 586 c HN 0.919 nan 8.230 nan 0.000 0.483 587 G N -1.683 106.893 108.800 -0.372 0.000 2.623 587 G HA2 -0.035 3.926 3.960 0.002 0.000 0.214 587 G HA3 -0.035 3.926 3.960 0.002 0.000 0.214 587 G C 0.605 175.265 174.900 -0.399 0.000 1.138 587 G CA 0.413 45.024 45.100 -0.816 0.000 0.794 587 G HN 0.575 nan 8.290 nan 0.000 0.535 588 c N 1.520 120.066 118.600 -0.089 0.000 2.629 588 c HA 0.644 5.215 4.570 0.002 0.000 0.410 588 c C 0.856 175.136 174.090 0.316 0.000 1.339 588 c CA 0.765 57.212 56.329 0.196 0.000 1.810 588 c CB -1.100 41.512 42.510 0.171 0.000 2.549 588 c HN 0.783 nan 8.230 nan 0.000 0.589 589 G N 6.235 115.398 108.800 0.605 0.000 2.322 589 G HA2 0.123 4.084 3.960 0.002 0.000 0.289 589 G HA3 0.123 4.084 3.960 0.002 0.000 0.289 589 G C -1.015 174.025 174.900 0.233 0.000 1.687 589 G CA -0.630 44.696 45.100 0.376 0.000 0.944 589 G HN 0.966 nan 8.290 nan 0.000 0.718 590 W N 3.848 125.020 121.300 -0.215 0.000 2.210 590 W HA 0.366 5.027 4.660 0.002 0.000 0.330 590 W C -1.929 174.508 176.519 -0.138 0.000 1.334 590 W CA -1.139 56.048 57.345 -0.263 0.000 1.227 590 W CB 1.202 30.490 29.460 -0.286 0.000 1.178 590 W HN 0.431 nan 8.180 nan 0.000 0.560 591 P HA -0.085 nan 4.420 nan 0.000 0.276 591 P C 0.156 177.337 177.300 -0.199 0.000 1.230 591 P CA 0.424 63.310 63.100 -0.357 0.000 0.776 591 P CB 1.215 32.544 31.700 -0.619 0.000 0.888 592 Q N 3.456 123.269 119.800 0.022 0.000 2.152 592 Q HA -0.246 4.095 4.340 0.002 0.000 0.206 592 Q C 2.004 178.152 176.000 0.247 0.000 0.985 592 Q CA 1.962 57.863 55.803 0.163 0.000 0.863 592 Q CB -0.713 28.130 28.738 0.175 0.000 0.904 592 Q HN 0.597 nan 8.270 nan 0.000 0.422 593 H N -1.540 117.645 119.070 0.192 0.000 2.545 593 H HA -0.030 4.527 4.556 0.002 0.000 0.282 593 H C 0.542 176.036 175.328 0.277 0.000 1.020 593 H CA 1.029 57.199 56.048 0.204 0.000 1.243 593 H CB 0.025 29.922 29.762 0.225 0.000 1.377 593 H HN 0.316 nan 8.280 nan 0.000 0.581 594 M N 1.020 120.544 119.600 -0.127 0.000 2.475 594 M HA 0.096 4.577 4.480 0.002 0.000 0.261 594 M C 1.622 178.187 176.300 0.443 0.000 1.177 594 M CA -0.264 55.085 55.300 0.082 0.000 0.979 594 M CB 0.099 32.494 32.600 -0.343 0.000 1.482 594 M HN 0.202 nan 8.290 nan 0.000 0.484 595 L N 0.755 122.217 121.223 0.398 0.000 2.083 595 L HA 0.020 4.361 4.340 0.002 0.000 0.209 595 L C 0.509 177.506 176.870 0.211 0.000 1.083 595 L CA 1.421 56.465 54.840 0.341 0.000 0.752 595 L CB 0.069 42.274 42.059 0.243 0.000 0.899 595 L HN 0.038 nan 8.230 nan 0.000 0.433 596 V N 0.955 120.932 119.914 0.106 0.000 2.427 596 V HA 0.382 4.503 4.120 0.002 0.000 0.286 596 V C -2.056 174.104 176.094 0.109 0.000 1.034 596 V CA -1.750 60.554 62.300 0.006 0.000 0.893 596 V CB 0.751 32.462 31.823 -0.187 0.000 0.982 596 V HN 0.106 nan 8.190 nan 0.000 0.452 597 P HA 0.036 nan 4.420 nan 0.000 0.269 597 P C 0.826 178.139 177.300 0.022 0.000 1.211 597 P CA -0.093 63.055 63.100 0.080 0.000 0.781 597 P CB 0.694 32.370 31.700 -0.040 0.000 0.877 598 K N 1.984 122.445 120.400 0.101 0.000 2.074 598 K HA -0.129 4.193 4.320 0.002 0.000 0.209 598 K C 1.141 177.685 176.600 -0.093 0.000 1.048 598 K CA 1.663 57.934 56.287 -0.027 0.000 0.926 598 K CB -0.916 31.579 32.500 -0.009 0.000 0.713 598 K HN 0.755 nan 8.250 nan 0.000 0.444 599 G N -0.410 108.356 108.800 -0.058 0.000 2.601 599 G HA2 -0.317 3.644 3.960 0.002 0.000 0.252 599 G HA3 -0.317 3.644 3.960 0.002 0.000 0.252 599 G C -0.151 174.740 174.900 -0.014 0.000 1.294 599 G CA 0.178 45.247 45.100 -0.052 0.000 0.912 599 G HN 0.664 nan 8.290 nan 0.000 0.574 600 T N -4.382 110.167 114.554 -0.007 0.000 2.864 600 T HA 0.648 5.000 4.350 0.002 0.000 0.299 600 T C 1.106 175.808 174.700 0.004 0.000 1.166 600 T CA 0.364 62.471 62.100 0.011 0.000 1.007 600 T CB 1.641 70.528 68.868 0.031 0.000 1.219 600 T HN 1.312 nan 8.240 nan 0.000 0.506 601 V N 1.335 121.261 119.914 0.019 0.000 2.392 601 V HA 0.004 4.125 4.120 0.002 0.000 0.249 601 V C 2.767 178.869 176.094 0.014 0.000 1.059 601 V CA 2.620 64.932 62.300 0.019 0.000 1.051 601 V CB -1.201 30.643 31.823 0.036 0.000 0.658 601 V HN 1.107 nan 8.190 nan 0.000 0.455 602 G N -0.930 107.880 108.800 0.018 0.000 2.448 602 G HA2 0.344 4.305 3.960 0.002 0.000 0.218 602 G HA3 0.344 4.305 3.960 0.002 0.000 0.218 602 G C 0.789 175.697 174.900 0.014 0.000 1.135 602 G CA 0.804 45.914 45.100 0.016 0.000 0.784 602 G HN 1.181 nan 8.290 nan 0.000 0.543 603 G N -1.953 106.855 108.800 0.014 0.000 2.911 603 G HA2 0.246 4.208 3.960 0.002 0.000 0.686 603 G HA3 0.246 4.208 3.960 0.002 0.000 0.686 603 G C -1.004 173.919 174.900 0.038 0.000 1.136 603 G CA -0.246 44.862 45.100 0.015 0.000 0.764 603 G HN 1.129 nan 8.290 nan 0.000 0.626 604 V N 2.709 122.660 119.914 0.062 0.000 2.540 604 V HA 0.881 5.003 4.120 0.002 0.000 0.302 604 V C 0.787 176.996 176.094 0.192 0.000 1.035 604 V CA 0.190 62.565 62.300 0.125 0.000 0.873 604 V CB 1.528 33.459 31.823 0.179 0.000 0.992 604 V HN 2.477 nan 8.190 nan 0.000 0.428 605 A N 6.196 129.112 122.820 0.160 0.000 2.454 605 A HA 0.614 4.935 4.320 0.002 0.000 0.260 605 A C -1.066 176.666 177.584 0.246 0.000 1.106 605 A CA 0.193 52.328 52.037 0.163 0.000 0.780 605 A CB -0.107 18.946 19.000 0.089 0.000 1.044 605 A HN 0.856 nan 8.150 nan 0.000 0.498 606 Y N 0.222 120.537 120.300 0.026 0.000 2.587 606 Y HA 0.449 5.001 4.550 0.002 0.000 0.337 606 Y C 0.443 176.381 175.900 0.064 0.000 1.065 606 Y CA -0.521 57.595 58.100 0.026 0.000 1.126 606 Y CB 1.974 40.440 38.460 0.010 0.000 1.279 606 Y HN 0.682 nan 8.280 nan 0.000 0.489 607 Q N 2.092 121.989 119.800 0.162 0.000 2.322 607 Q HA 0.428 4.770 4.340 0.002 0.000 0.265 607 Q C -1.600 174.621 176.000 0.368 0.000 0.985 607 Q CA -1.080 54.864 55.803 0.235 0.000 0.849 607 Q CB 2.432 31.302 28.738 0.221 0.000 1.274 607 Q HN 0.418 nan 8.270 nan 0.000 0.449 608 L N 4.064 125.500 121.223 0.356 0.000 2.255 608 L HA 0.458 4.800 4.340 0.002 0.000 0.289 608 L C -1.542 175.580 176.870 0.419 0.000 1.046 608 L CA -0.189 54.887 54.840 0.393 0.000 0.816 608 L CB 0.288 42.527 42.059 0.300 0.000 1.197 608 L HN 0.504 nan 8.230 nan 0.000 0.427 609 F N 5.943 126.099 119.950 0.343 0.000 2.436 609 F HA 0.733 5.261 4.527 0.002 0.000 0.340 609 F C -0.977 174.954 175.800 0.218 0.000 1.113 609 F CA -0.517 57.623 58.000 0.233 0.000 1.022 609 F CB 1.402 40.456 39.000 0.092 0.000 1.128 609 F HN 0.239 nan 8.300 nan 0.000 0.466 610 V N 7.848 127.428 119.914 -0.557 0.000 2.656 610 V HA 0.468 4.589 4.120 0.002 0.000 0.307 610 V C -0.551 175.091 176.094 -0.754 0.000 1.051 610 V CA -0.789 61.250 62.300 -0.435 0.000 0.893 610 V CB 1.840 33.550 31.823 -0.189 0.000 0.999 610 V HN 0.917 nan 8.190 nan 0.000 0.426 611 M N 4.989 124.315 119.600 -0.456 0.000 2.395 611 M HA 0.650 5.131 4.480 0.002 0.000 0.307 611 M C -2.200 173.994 176.300 -0.176 0.000 1.091 611 M CA -0.801 54.298 55.300 -0.335 0.000 0.919 611 M CB 1.884 34.397 32.600 -0.146 0.000 1.662 611 M HN 0.482 nan 8.290 nan 0.000 0.440 612 L N 4.454 125.586 121.223 -0.152 0.000 2.321 612 L HA 0.405 4.746 4.340 0.002 0.000 0.272 612 L C -0.062 176.771 176.870 -0.061 0.000 1.050 612 L CA 0.039 54.810 54.840 -0.115 0.000 0.893 612 L CB 0.848 42.840 42.059 -0.112 0.000 1.272 612 L HN 0.774 nan 8.230 nan 0.000 0.435 613 S N 1.063 116.752 115.700 -0.019 0.000 2.632 613 S HA 0.339 4.811 4.470 0.002 0.000 0.267 613 S C 0.303 174.910 174.600 0.011 0.000 1.276 613 S CA -0.803 57.415 58.200 0.029 0.000 0.998 613 S CB 0.909 64.182 63.200 0.122 0.000 0.953 613 S HN 0.496 nan 8.310 nan 0.000 0.547 614 N N 0.916 119.615 118.700 -0.000 0.000 2.406 614 N HA 0.003 4.744 4.740 0.002 0.000 0.265 614 N C 0.361 175.876 175.510 0.008 0.000 1.203 614 N CA -0.225 52.826 53.050 0.002 0.000 0.945 614 N CB -0.328 38.146 38.487 -0.021 0.000 1.165 614 N HN 0.782 nan 8.380 nan 0.000 0.485 615 Y N 4.005 124.264 120.300 -0.068 0.000 2.207 615 Y HA -0.177 4.375 4.550 0.002 0.000 0.287 615 Y C 1.584 177.446 175.900 -0.062 0.000 1.156 615 Y CA 1.649 59.708 58.100 -0.068 0.000 1.182 615 Y CB 0.268 38.694 38.460 -0.057 0.000 0.979 615 Y HN 0.562 nan 8.280 nan 0.000 0.521 616 E N 0.305 120.468 120.200 -0.062 0.000 2.171 616 E HA -0.198 4.153 4.350 0.002 0.000 0.197 616 E C 2.015 178.504 176.600 -0.184 0.000 0.997 616 E CA 1.656 57.981 56.400 -0.124 0.000 0.810 616 E CB -0.452 29.226 29.700 -0.037 0.000 0.738 616 E HN 0.578 nan 8.360 nan 0.000 0.467 617 L N 0.428 121.548 121.223 -0.172 0.000 2.529 617 L HA 0.032 4.374 4.340 0.002 0.000 0.223 617 L C 1.399 178.119 176.870 -0.251 0.000 1.113 617 L CA 0.187 54.914 54.840 -0.188 0.000 0.861 617 L CB 0.017 41.981 42.059 -0.159 0.000 1.012 617 L HN -0.144 nan 8.230 nan 0.000 0.461 618 D N 0.984 121.203 120.400 -0.302 0.000 2.183 618 D HA -0.046 4.596 4.640 0.002 0.000 0.205 618 D C 0.843 176.932 176.300 -0.352 0.000 0.962 618 D CA 0.550 54.372 54.000 -0.297 0.000 0.849 618 D CB 0.070 40.746 40.800 -0.208 0.000 0.978 618 D HN 0.387 nan 8.370 nan 0.000 0.488 619 K N 1.268 121.314 120.400 -0.590 0.000 2.401 619 K HA 0.172 4.493 4.320 0.002 0.000 0.278 619 K C -0.112 176.330 176.600 -0.265 0.000 1.018 619 K CA 0.093 56.013 56.287 -0.612 0.000 0.981 619 K CB 1.151 33.106 32.500 -0.908 0.000 0.933 619 K HN -0.148 nan 8.250 nan 0.000 0.477 620 I N 2.743 123.220 120.570 -0.155 0.000 2.406 620 I HA 0.139 4.311 4.170 0.002 0.000 0.290 620 I C -0.434 175.659 176.117 -0.041 0.000 0.999 620 I CA -0.646 60.610 61.300 -0.075 0.000 1.124 620 I CB 1.594 39.572 38.000 -0.036 0.000 1.289 620 I HN 0.773 nan 8.210 nan 0.000 0.441 621 E N 6.970 127.151 120.200 -0.032 0.000 2.035 621 E HA 0.341 4.692 4.350 0.002 0.000 0.271 621 E C -0.559 176.039 176.600 -0.004 0.000 0.953 621 E CA -0.414 55.979 56.400 -0.012 0.000 0.777 621 E CB 0.932 30.623 29.700 -0.014 0.000 1.104 621 E HN 0.502 nan 8.360 nan 0.000 0.408 622 Q N 2.605 122.405 119.800 0.001 0.000 2.391 622 Q HA 0.586 4.927 4.340 0.002 0.000 0.279 622 Q C -2.603 173.395 176.000 -0.003 0.000 1.028 622 Q CA -1.694 54.108 55.803 -0.001 0.000 0.836 622 Q CB 1.083 29.820 28.738 -0.002 0.000 1.414 622 Q HN 0.208 nan 8.270 nan 0.000 0.397 630 c N 2.103 120.678 118.600 -0.041 0.000 2.871 630 c HA 0.953 5.524 4.570 0.002 0.000 0.351 630 c C 0.263 174.339 174.090 -0.023 0.000 1.338 630 c CA -0.959 55.353 56.329 -0.029 0.000 1.686 630 c CB 0.504 42.996 42.510 -0.030 0.000 2.135 630 c HN 0.413 nan 8.230 nan 0.000 0.476 631 V N 1.964 121.871 119.914 -0.013 0.000 2.521 631 V HA 0.162 4.283 4.120 0.002 0.000 0.286 631 V C 0.386 176.483 176.094 0.005 0.000 1.034 631 V CA 0.772 63.069 62.300 -0.006 0.000 1.045 631 V CB 0.013 31.837 31.823 0.002 0.000 0.974 631 V HN 0.825 nan 8.190 nan 0.000 0.480 632 E N 3.475 123.677 120.200 0.003 0.000 2.115 632 E HA 0.503 4.854 4.350 0.002 0.000 0.282 632 E C -0.116 176.510 176.600 0.043 0.000 0.987 632 E CA -0.443 55.972 56.400 0.024 0.000 0.797 632 E CB 1.453 31.149 29.700 -0.006 0.000 1.086 632 E HN 0.789 nan 8.360 nan 0.000 0.397 633 A N 2.855 125.727 122.820 0.086 0.000 2.910 633 A HA 0.108 4.429 4.320 0.002 0.000 0.316 633 A C 1.265 178.928 177.584 0.131 0.000 1.493 633 A CA -0.401 51.689 52.037 0.088 0.000 1.150 633 A CB -0.254 18.810 19.000 0.107 0.000 1.159 633 A HN 0.637 nan 8.150 nan 0.000 0.526 634 S N 2.186 117.932 115.700 0.076 0.000 2.447 634 S HA -0.184 4.287 4.470 0.002 0.000 0.233 634 S C 1.736 176.411 174.600 0.125 0.000 1.006 634 S CA 1.228 59.469 58.200 0.069 0.000 0.957 634 S CB -0.589 62.572 63.200 -0.065 0.000 0.773 634 S HN 0.656 nan 8.310 nan 0.000 0.507 635 M N 0.163 119.836 119.600 0.121 0.000 2.065 635 M HA -0.026 4.456 4.480 0.002 0.000 0.259 635 M C 1.494 178.139 176.300 0.575 0.000 1.069 635 M CA 1.746 57.189 55.300 0.238 0.000 1.110 635 M CB -0.449 32.157 32.600 0.010 0.000 1.328 635 M HN 0.326 nan 8.290 nan 0.000 0.405 636 F N -1.179 118.961 119.950 0.316 0.000 2.619 636 F HA 0.021 4.549 4.527 0.002 0.000 0.293 636 F C 2.204 178.354 175.800 0.584 0.000 1.119 636 F CA 0.073 58.292 58.000 0.365 0.000 1.445 636 F CB -0.776 38.391 39.000 0.278 0.000 1.119 636 F HN 0.199 nan 8.300 nan 0.000 0.573 637 c N -0.883 118.138 118.600 0.702 0.000 3.065 637 c HA 0.584 5.155 4.570 0.002 0.000 0.285 637 c C 1.651 176.115 174.090 0.623 0.000 1.257 637 c CA 0.019 56.745 56.329 0.663 0.000 1.691 637 c CB -0.798 42.017 42.510 0.509 0.000 2.089 637 c HN 0.659 nan 8.230 nan 0.000 0.630 638 G N 1.485 110.604 108.800 0.531 0.000 2.598 638 G HA2 -0.238 3.723 3.960 0.002 0.000 0.269 638 G HA3 -0.238 3.723 3.960 0.002 0.000 0.269 638 G C -0.708 174.330 174.900 0.229 0.000 1.289 638 G CA -0.103 45.224 45.100 0.379 0.000 0.926 638 G HN 0.441 nan 8.290 nan 0.000 0.567 639 L N -0.228 121.084 121.223 0.148 0.000 2.386 639 L HA 0.483 4.824 4.340 0.002 0.000 0.271 639 L C 0.547 177.345 176.870 -0.119 0.000 0.993 639 L CA -0.915 53.922 54.840 -0.006 0.000 0.819 639 L CB 2.161 44.193 42.059 -0.045 0.000 1.294 639 L HN 0.754 nan 8.230 nan 0.000 0.414 640 K N 2.761 122.884 120.400 -0.462 0.000 2.491 640 K HA -0.062 4.260 4.320 0.002 0.000 0.279 640 K C -0.248 176.178 176.600 -0.290 0.000 1.026 640 K CA 0.467 56.335 56.287 -0.698 0.000 1.070 640 K CB 0.198 32.065 32.500 -1.056 0.000 0.887 640 K HN 0.637 nan 8.250 nan 0.000 0.481 641 D N 1.895 122.199 120.400 -0.161 0.000 3.059 641 D HA -0.173 4.468 4.640 0.002 0.000 0.220 641 D C -0.872 175.403 176.300 -0.041 0.000 1.169 641 D CA 1.301 55.254 54.000 -0.078 0.000 0.902 641 D CB -0.506 40.234 40.800 -0.100 0.000 1.116 641 D HN 0.621 nan 8.370 nan 0.000 0.417 642 K N -0.228 120.160 120.400 -0.020 0.000 2.444 642 K HA 0.451 4.772 4.320 0.002 0.000 0.252 642 K C 0.213 176.848 176.600 0.059 0.000 0.993 642 K CA -0.887 55.403 56.287 0.006 0.000 0.847 642 K CB 2.216 34.703 32.500 -0.021 0.000 1.340 642 K HN -0.202 nan 8.250 nan 0.000 0.446 643 K N 1.078 121.514 120.400 0.061 0.000 2.355 643 K HA 0.021 4.343 4.320 0.002 0.000 0.270 643 K C -0.310 176.372 176.600 0.136 0.000 1.003 643 K CA -0.122 56.228 56.287 0.105 0.000 0.957 643 K CB 0.196 32.743 32.500 0.077 0.000 0.939 643 K HN 0.448 nan 8.250 nan 0.000 0.482 644 Y N 4.746 125.090 120.300 0.073 0.000 2.805 644 Y HA -0.053 4.498 4.550 0.002 0.000 0.331 644 Y C -1.435 174.494 175.900 0.048 0.000 1.241 644 Y CA -1.202 56.947 58.100 0.081 0.000 1.546 644 Y CB 0.558 39.068 38.460 0.084 0.000 1.248 644 Y HN 0.482 nan 8.280 nan 0.000 0.559 645 P HA -0.003 nan 4.420 nan 0.000 0.253 645 P C -0.900 176.328 177.300 -0.120 0.000 1.281 645 P CA 0.652 63.643 63.100 -0.181 0.000 0.792 645 P CB 0.178 31.765 31.700 -0.188 0.000 1.193 646 D N -0.840 119.536 120.400 -0.040 0.000 2.787 646 D HA 0.480 5.121 4.640 0.002 0.000 0.246 646 D C 0.786 177.139 176.300 0.087 0.000 1.150 646 D CA -0.797 53.221 54.000 0.030 0.000 0.864 646 D CB 1.647 42.492 40.800 0.075 0.000 1.481 646 D HN -0.197 nan 8.370 nan 0.000 0.509 647 A N 3.827 126.629 122.820 -0.030 0.000 2.072 647 A HA 0.071 4.392 4.320 0.002 0.000 0.216 647 A C 1.093 178.636 177.584 -0.069 0.000 1.156 647 A CA 0.415 52.426 52.037 -0.042 0.000 0.701 647 A CB -0.070 18.870 19.000 -0.100 0.000 0.816 647 A HN 0.435 nan 8.150 nan 0.000 0.458 648 R N 0.277 120.694 120.500 -0.138 0.000 2.784 648 R HA 0.233 4.574 4.340 0.002 0.000 0.266 648 R C -2.680 173.588 176.300 -0.052 0.000 1.044 648 R CA -2.038 53.932 56.100 -0.215 0.000 1.151 648 R CB -1.021 28.965 30.300 -0.524 0.000 1.037 648 R HN 0.092 nan 8.270 nan 0.000 0.478 649 P HA 0.025 nan 4.420 nan 0.000 0.265 649 P C -0.113 177.216 177.300 0.048 0.000 1.193 649 P CA 0.335 63.486 63.100 0.084 0.000 0.765 649 P CB 0.364 32.189 31.700 0.209 0.000 0.823 650 M N 2.462 122.008 119.600 -0.090 0.000 2.269 650 M HA 0.194 4.675 4.480 0.002 0.000 0.350 650 M C 1.421 177.471 176.300 -0.417 0.000 1.429 650 M CA 1.373 56.420 55.300 -0.421 0.000 1.063 650 M CB -0.576 31.658 32.600 -0.610 0.000 1.841 650 M HN 0.789 nan 8.290 nan 0.000 0.455 651 G N 2.559 111.083 108.800 -0.462 0.000 2.179 651 G HA2 -0.284 3.677 3.960 0.002 0.000 0.220 651 G HA3 -0.284 3.677 3.960 0.002 0.000 0.220 651 G C -0.221 174.877 174.900 0.330 0.000 0.990 651 G CA -0.475 44.719 45.100 0.157 0.000 0.646 651 G HN 0.773 nan 8.290 nan 0.000 0.517 652 Y N 3.034 123.402 120.300 0.114 0.000 2.712 652 Y HA 0.376 4.928 4.550 0.003 0.000 0.333 652 Y C -0.985 174.883 175.900 -0.054 0.000 1.225 652 Y CA -0.183 57.926 58.100 0.015 0.000 1.499 652 Y CB 1.037 39.462 38.460 -0.058 0.000 1.288 652 Y HN 0.062 nan 8.280 nan 0.000 0.575 653 P HA 0.054 nan 4.420 nan 0.000 0.261 653 P C -0.214 176.664 177.300 -0.704 0.000 1.352 653 P CA 0.519 62.910 63.100 -1.182 0.000 0.891 653 P CB -0.089 30.844 31.700 -1.279 0.000 1.383 654 F N 0.969 120.732 119.950 -0.311 0.000 2.653 654 F HA 0.091 4.620 4.527 0.002 0.000 0.304 654 F C 1.776 177.539 175.800 -0.063 0.000 1.092 654 F CA -0.459 57.345 58.000 -0.328 0.000 1.279 654 F CB -0.307 38.372 39.000 -0.535 0.000 1.044 654 F HN -0.040 nan 8.300 nan 0.000 0.564 655 D N 1.314 121.853 120.400 0.232 0.000 2.371 655 D HA -0.105 4.537 4.640 0.002 0.000 0.221 655 D C 0.557 176.950 176.300 0.155 0.000 0.986 655 D CA 0.381 54.549 54.000 0.280 0.000 0.899 655 D CB 0.176 41.178 40.800 0.338 0.000 0.902 655 D HN 0.398 nan 8.370 nan 0.000 0.530 656 R N -0.708 119.825 120.500 0.055 0.000 2.692 656 R HA 0.474 4.815 4.340 0.002 0.000 0.269 656 R C -3.332 172.923 176.300 -0.075 0.000 1.030 656 R CA -1.586 54.477 56.100 -0.060 0.000 0.882 656 R CB 0.580 30.757 30.300 -0.205 0.000 1.250 656 R HN -0.293 nan 8.270 nan 0.000 0.465 657 P HA -0.028 nan 4.420 nan 0.000 0.268 657 P C -0.337 176.924 177.300 -0.065 0.000 1.205 657 P CA -0.074 62.980 63.100 -0.077 0.000 0.771 657 P CB 1.047 32.705 31.700 -0.069 0.000 0.858 658 S N 1.861 117.534 115.700 -0.046 0.000 2.549 658 S HA 0.065 4.537 4.470 0.002 0.000 0.279 658 S C 1.254 175.873 174.600 0.032 0.000 1.321 658 S CA -0.484 57.735 58.200 0.032 0.000 1.054 658 S CB -0.342 62.889 63.200 0.051 0.000 0.899 658 S HN 0.503 nan 8.310 nan 0.000 0.497 659 N N 2.278 121.009 118.700 0.051 0.000 2.280 659 N HA 0.021 4.762 4.740 0.002 0.000 0.192 659 N C 0.663 176.201 175.510 0.046 0.000 1.109 659 N CA 0.576 53.645 53.050 0.031 0.000 0.855 659 N CB 0.143 38.639 38.487 0.015 0.000 0.974 659 N HN 0.488 nan 8.380 nan 0.000 0.482 660 S N -2.680 113.066 115.700 0.077 0.000 2.817 660 S HA 0.658 5.129 4.470 0.002 0.000 0.262 660 S C 0.085 174.740 174.600 0.092 0.000 1.051 660 S CA -0.164 58.078 58.200 0.070 0.000 1.185 660 S CB 0.122 63.357 63.200 0.058 0.000 1.152 660 S HN 0.433 nan 8.310 nan 0.000 0.653 661 A N 1.164 124.058 122.820 0.124 0.000 2.455 661 A HA 0.690 5.011 4.320 0.002 0.000 0.300 661 A C 0.400 178.041 177.584 0.094 0.000 1.040 661 A CA -0.108 52.012 52.037 0.138 0.000 0.697 661 A CB 1.284 20.439 19.000 0.259 0.000 1.265 661 A HN 0.502 nan 8.150 nan 0.000 0.407 662 T N -1.747 112.853 114.554 0.076 0.000 3.054 662 T HA 0.302 4.654 4.350 0.002 0.000 0.255 662 T C 0.168 174.904 174.700 0.060 0.000 1.035 662 T CA 0.459 62.591 62.100 0.053 0.000 0.941 662 T CB -0.906 67.988 68.868 0.044 0.000 1.026 662 T HN 0.998 nan 8.240 nan 0.000 0.533 663 N N -0.786 117.964 118.700 0.084 0.000 2.494 663 N HA 0.443 5.184 4.740 0.002 0.000 0.270 663 N C 0.168 175.758 175.510 0.133 0.000 1.285 663 N CA -1.007 52.102 53.050 0.098 0.000 0.812 663 N CB 0.825 39.372 38.487 0.101 0.000 1.557 663 N HN -0.121 nan 8.380 nan 0.000 0.487 664 I N 0.530 121.184 120.570 0.140 0.000 2.361 664 I HA -0.095 4.076 4.170 0.002 0.000 0.251 664 I C 1.483 177.754 176.117 0.255 0.000 1.133 664 I CA 1.607 63.023 61.300 0.193 0.000 1.413 664 I CB -0.376 37.747 38.000 0.205 0.000 1.073 664 I HN 0.710 nan 8.210 nan 0.000 0.424 665 E N 0.558 120.876 120.200 0.196 0.000 2.051 665 E HA -0.215 4.136 4.350 0.002 0.000 0.192 665 E C 1.895 178.586 176.600 0.153 0.000 0.991 665 E CA 1.648 58.148 56.400 0.168 0.000 0.799 665 E CB -0.333 29.442 29.700 0.125 0.000 0.748 665 E HN 0.483 nan 8.360 nan 0.000 0.449 666 D N -0.445 120.044 120.400 0.148 0.000 2.117 666 D HA -0.120 4.521 4.640 0.002 0.000 0.198 666 D C 1.649 178.040 176.300 0.152 0.000 0.982 666 D CA 0.564 54.638 54.000 0.124 0.000 0.828 666 D CB -0.362 40.504 40.800 0.110 0.000 0.967 666 D HN 0.095 nan 8.370 nan 0.000 0.464 667 F N 1.802 121.782 119.950 0.049 0.000 2.120 667 F HA -0.211 4.317 4.527 0.002 0.000 0.300 667 F C 2.234 178.080 175.800 0.077 0.000 1.095 667 F CA 1.309 59.331 58.000 0.037 0.000 1.249 667 F CB -0.134 38.871 39.000 0.009 0.000 0.995 667 F HN -0.170 nan 8.300 nan 0.000 0.480 668 S N 0.098 115.926 115.700 0.213 0.000 2.561 668 S HA 0.063 4.534 4.470 0.002 0.000 0.225 668 S C 2.118 176.734 174.600 0.026 0.000 0.977 668 S CA 0.472 58.773 58.200 0.167 0.000 0.926 668 S CB -0.504 62.874 63.200 0.296 0.000 0.769 668 S HN 0.500 nan 8.310 nan 0.000 0.533 669 A N 1.429 124.253 122.820 0.007 0.000 2.019 669 A HA 0.069 4.390 4.320 0.002 0.000 0.219 669 A C 1.145 178.697 177.584 -0.053 0.000 1.164 669 A CA 0.584 52.614 52.037 -0.011 0.000 0.644 669 A CB -0.558 18.443 19.000 0.001 0.000 0.805 669 A HN 0.559 nan 8.150 nan 0.000 0.449 670 M N 1.018 120.554 119.600 -0.106 0.000 2.235 670 M HA -0.052 4.430 4.480 0.002 0.000 0.336 670 M C 1.669 177.907 176.300 -0.103 0.000 1.146 670 M CA 0.669 55.892 55.300 -0.128 0.000 1.018 670 M CB 0.570 33.039 32.600 -0.217 0.000 1.694 670 M HN 0.515 nan 8.290 nan 0.000 0.451 671 S N 2.871 118.521 115.700 -0.084 0.000 2.383 671 S HA -0.183 4.288 4.470 0.002 0.000 0.229 671 S C 1.173 175.723 174.600 -0.083 0.000 1.030 671 S CA 1.603 59.762 58.200 -0.068 0.000 1.002 671 S CB -0.542 62.627 63.200 -0.052 0.000 0.829 671 S HN 0.923 nan 8.310 nan 0.000 0.467 672 N N 1.028 119.667 118.700 -0.101 0.000 2.362 672 N HA 0.160 4.901 4.740 0.002 0.000 0.204 672 N C -0.092 175.319 175.510 -0.165 0.000 1.166 672 N CA -0.010 52.972 53.050 -0.113 0.000 0.831 672 N CB -0.249 38.181 38.487 -0.096 0.000 1.008 672 N HN 0.493 nan 8.380 nan 0.000 0.472 673 M N -0.257 119.234 119.600 -0.182 0.000 2.530 673 M HA 0.564 5.046 4.480 0.002 0.000 0.307 673 M C -0.254 175.910 176.300 -0.225 0.000 1.161 673 M CA -0.812 54.316 55.300 -0.288 0.000 0.903 673 M CB 2.841 35.304 32.600 -0.229 0.000 1.711 673 M HN 0.082 nan 8.290 nan 0.000 0.451 674 G N 1.516 110.132 108.800 -0.307 0.000 2.619 674 G HA2 0.830 4.792 3.960 0.002 0.000 0.296 674 G HA3 0.830 4.792 3.960 0.002 0.000 0.296 674 G C -2.479 172.369 174.900 -0.087 0.000 1.334 674 G CA -0.475 44.541 45.100 -0.140 0.000 0.934 674 G HN 0.567 nan 8.290 nan 0.000 0.476 675 L N 0.123 121.375 121.223 0.050 0.000 2.464 675 L HA 0.808 5.150 4.340 0.002 0.000 0.266 675 L C -1.020 175.935 176.870 0.142 0.000 0.965 675 L CA -0.609 54.327 54.840 0.159 0.000 0.833 675 L CB 2.489 44.685 42.059 0.229 0.000 1.296 675 L HN 0.617 nan 8.230 nan 0.000 0.405 676 Q N 2.541 122.444 119.800 0.171 0.000 2.284 676 Q HA 0.438 4.779 4.340 0.002 0.000 0.269 676 Q C -1.782 174.312 176.000 0.157 0.000 1.026 676 Q CA -0.427 55.461 55.803 0.142 0.000 0.831 676 Q CB 1.821 30.634 28.738 0.126 0.000 1.322 676 Q HN 0.591 nan 8.270 nan 0.000 0.419 677 D N 3.712 124.189 120.400 0.129 0.000 2.425 677 D HA 0.318 4.960 4.640 0.002 0.000 0.247 677 D C 0.093 176.460 176.300 0.111 0.000 1.147 677 D CA 0.423 54.497 54.000 0.124 0.000 0.879 677 D CB 0.383 41.241 40.800 0.096 0.000 1.179 677 D HN 0.617 nan 8.370 nan 0.000 0.456 678 I N -1.827 118.819 120.570 0.126 0.000 3.239 678 I HA 0.698 4.869 4.170 0.002 0.000 0.314 678 I C -0.990 175.179 176.117 0.086 0.000 1.126 678 I CA -1.116 60.234 61.300 0.085 0.000 0.973 678 I CB 2.031 40.068 38.000 0.061 0.000 1.252 678 I HN -0.045 nan 8.210 nan 0.000 0.463 679 V N 3.015 122.944 119.914 0.026 0.000 2.577 679 V HA 0.468 4.590 4.120 0.002 0.000 0.303 679 V C -0.271 175.785 176.094 -0.063 0.000 1.042 679 V CA -0.388 61.921 62.300 0.016 0.000 0.872 679 V CB 1.842 33.672 31.823 0.013 0.000 0.998 679 V HN 0.486 nan 8.190 nan 0.000 0.423 680 I N 4.538 125.049 120.570 -0.098 0.000 2.312 680 I HA 0.480 4.651 4.170 0.002 0.000 0.290 680 I C -0.039 176.020 176.117 -0.097 0.000 1.008 680 I CA -0.381 60.813 61.300 -0.177 0.000 1.226 680 I CB 1.199 38.987 38.000 -0.354 0.000 1.371 680 I HN 0.497 nan 8.210 nan 0.000 0.468 681 K N 6.438 126.788 120.400 -0.083 0.000 2.323 681 K HA 0.465 4.786 4.320 0.002 0.000 0.259 681 K C -1.271 175.295 176.600 -0.057 0.000 0.947 681 K CA -0.831 55.425 56.287 -0.051 0.000 0.819 681 K CB 1.833 34.314 32.500 -0.033 0.000 1.109 681 K HN 0.411 nan 8.250 nan 0.000 0.429 682 L N 3.349 124.537 121.223 -0.059 0.000 2.290 682 L HA 0.307 4.648 4.340 0.002 0.000 0.284 682 L C -0.513 176.335 176.870 -0.037 0.000 1.078 682 L CA 0.441 55.230 54.840 -0.086 0.000 0.815 682 L CB 1.496 43.486 42.059 -0.115 0.000 1.162 682 L HN 0.573 nan 8.230 nan 0.000 0.435 683 S N 3.109 118.793 115.700 -0.027 0.000 2.422 683 S HA 0.252 4.723 4.470 0.002 0.000 0.298 683 S C -0.255 174.378 174.600 0.055 0.000 1.118 683 S CA -0.669 57.540 58.200 0.015 0.000 1.083 683 S CB 0.324 63.531 63.200 0.012 0.000 0.971 683 S HN 0.724 nan 8.310 nan 0.000 0.478 684 D N 4.335 124.798 120.400 0.105 0.000 2.631 684 D HA 0.336 4.978 4.640 0.002 0.000 0.227 684 D C -0.176 176.265 176.300 0.235 0.000 1.146 684 D CA -0.148 53.991 54.000 0.231 0.000 1.009 684 D CB 0.000 40.926 40.800 0.209 0.000 1.057 684 D HN 0.421 nan 8.370 nan 0.000 0.509 685 V N -0.735 119.336 119.914 0.263 0.000 2.962 685 V HA 0.746 4.868 4.120 0.002 0.000 0.313 685 V C -0.079 176.194 176.094 0.299 0.000 1.099 685 V CA -0.798 61.623 62.300 0.203 0.000 0.971 685 V CB 2.067 33.950 31.823 0.100 0.000 1.028 685 V HN 0.082 nan 8.190 nan 0.000 0.430 686 T N 2.910 117.589 114.554 0.209 0.000 2.792 686 T HA 0.625 4.976 4.350 0.002 0.000 0.280 686 T C -0.672 174.101 174.700 0.122 0.000 0.990 686 T CA -0.365 61.856 62.100 0.201 0.000 0.960 686 T CB 1.234 70.169 68.868 0.111 0.000 0.939 686 T HN 0.899 nan 8.240 nan 0.000 0.439 687 E N 3.173 123.461 120.200 0.147 0.000 2.256 687 E HA 0.438 4.790 4.350 0.002 0.000 0.267 687 E C -2.592 174.012 176.600 0.006 0.000 0.892 687 E CA -2.521 53.921 56.400 0.069 0.000 0.775 687 E CB 1.944 31.688 29.700 0.075 0.000 1.207 687 E HN 0.319 nan 8.360 nan 0.000 0.420 688 P HA 0.001 nan 4.420 nan 0.000 0.278 688 P C -0.606 176.627 177.300 -0.112 0.000 1.238 688 P CA -0.456 62.588 63.100 -0.093 0.000 0.794 688 P CB 0.549 32.194 31.700 -0.092 0.000 0.955 689 N N 3.354 121.947 118.700 -0.180 0.000 2.447 689 N HA 0.001 4.743 4.740 0.002 0.000 0.263 689 N C -1.489 173.907 175.510 -0.190 0.000 1.226 689 N CA -1.307 51.606 53.050 -0.229 0.000 0.906 689 N CB 0.084 38.352 38.487 -0.364 0.000 1.060 689 N HN 0.193 nan 8.380 nan 0.000 0.468 690 P HA -0.031 nan 4.420 nan 0.000 0.222 690 P C 0.638 177.861 177.300 -0.128 0.000 1.147 690 P CA 1.120 64.146 63.100 -0.124 0.000 0.790 690 P CB 0.271 31.910 31.700 -0.100 0.000 0.780 691 R N -1.455 118.943 120.500 -0.170 0.000 2.313 691 R HA 0.077 4.418 4.340 0.002 0.000 0.199 691 R C 0.288 176.514 176.300 -0.123 0.000 0.958 691 R CA -0.017 56.005 56.100 -0.131 0.000 1.047 691 R CB -0.568 29.647 30.300 -0.141 0.000 0.955 691 R HN 0.259 nan 8.270 nan 0.000 0.481 692 N N 2.165 120.764 118.700 -0.167 0.000 2.441 692 N HA 0.045 4.787 4.740 0.002 0.000 0.251 692 N C -2.008 173.396 175.510 -0.177 0.000 1.242 692 N CA -0.719 52.215 53.050 -0.194 0.000 0.898 692 N CB 0.055 38.412 38.487 -0.217 0.000 1.100 692 N HN -0.064 nan 8.380 nan 0.000 0.443 693 P HA 0.000 nan 4.420 nan 0.000 0.216 693 P CA 0.000 62.988 63.100 -0.187 0.000 0.800 693 P CB 0.000 31.521 31.700 -0.299 0.000 0.726