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 3k8t_1_A DATA FIRST_RESID 90 DATA SEQUENCE TTKQFSKVVE DLYRYVNAAT GKPAPMISDD VYNIVMENKD KLNSAIVYDR DATA SEQUENCE DFQYSYFGFK TLERSYLLRI NGQVAERPQH LIMRVALGIH GRDIEAALET DATA SEQUENCE YNLMSLKYFT HASPTLFNAG TPKPQMSSCF LVAMKEDSIE GIYDTLKECA DATA SEQUENCE LISKTAGGIG LHIHNIRSTG SYIAGTNGTS NGLIPMIRVF NNTARYVDQG DATA SEQUENCE GXXXPGAFAL YLEPWHADIF DFIDIRKNHG KEEIRARDLF PALWIPDLFM DATA SEQUENCE KRVEENGTWT LFSPTSAPGL SDCYGDEFEA LYTRYEKEGR GKTIKAQKLW DATA SEQUENCE YSILEAQTET GTPFVVYKDA CNRKSNQKNL GVIKSSNLCC EIVEYSAPDE DATA SEQUENCE TAVCNLASVA LPAFIEXXXX XKTSTYNFKK LHEIAKVVTR NLNRVIDRNY DATA SEQUENCE YPVEEARKSN MRHRPIALGV QGLADTFMLL RLPFDSEEAR LLNIQIFETI DATA SEQUENCE YHASMEASCE LAQKDGPYET FQGSPASQGI LQFDMWDQKP YGMWDWDTLR DATA SEQUENCE KDIMKHGVRN SLTMAPMPTA STSQILGYNE CFEPVTSNMY XXXXXXXXXQ DATA SEQUENCE VVNPYLLRDL VDLGIWDEGM KQYLITQNGS IQGLPNVPQE LKDLYKTVWE DATA SEQUENCE ISQKTIINMA ADRSVYIDQS HSLNLFLRAP TMGKLTSMHF YGWKKGLKTG DATA SEQUENCE MYYLRTQ 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 90 T HA 0.000 nan 4.350 nan 0.000 0.228 90 T C 0.000 174.725 174.700 0.041 0.000 1.109 90 T CA 0.000 62.136 62.100 0.060 0.000 1.349 90 T CB 0.000 68.932 68.868 0.107 0.000 0.612 91 T N 2.157 116.726 114.554 0.026 0.000 2.930 91 T HA 0.170 4.521 4.350 0.003 0.000 0.306 91 T C 1.386 176.104 174.700 0.030 0.000 1.045 91 T CA -0.043 62.061 62.100 0.006 0.000 1.134 91 T CB 1.023 69.879 68.868 -0.020 0.000 0.961 91 T HN 0.638 nan 8.240 nan 0.000 0.545 92 K N 1.857 122.253 120.400 -0.006 0.000 2.128 92 K HA 0.080 4.401 4.320 0.003 0.000 0.202 92 K C 1.103 177.750 176.600 0.079 0.000 1.050 92 K CA 0.540 56.784 56.287 -0.072 0.000 0.966 92 K CB 0.185 32.560 32.500 -0.209 0.000 0.759 92 K HN 0.555 nan 8.250 nan 0.000 0.454 93 Q N 0.853 120.702 119.800 0.081 0.000 2.281 93 Q HA -0.052 4.290 4.340 0.003 0.000 0.267 93 Q C 0.450 176.550 176.000 0.166 0.000 1.053 93 Q CA -0.301 55.604 55.803 0.170 0.000 0.905 93 Q CB 0.363 29.151 28.738 0.083 0.000 1.195 93 Q HN 0.275 nan 8.270 nan 0.000 0.398 94 F N 3.366 123.433 119.950 0.195 0.000 2.087 94 F HA -0.334 4.195 4.527 0.003 0.000 0.299 94 F C 2.140 177.916 175.800 -0.039 0.000 1.100 94 F CA 2.394 60.437 58.000 0.072 0.000 1.226 94 F CB -0.505 38.630 39.000 0.225 0.000 0.983 94 F HN 0.695 nan 8.300 nan 0.000 0.479 95 S N -0.664 114.939 115.700 -0.162 0.000 2.399 95 S HA -0.230 4.242 4.470 0.003 0.000 0.231 95 S C 2.043 176.520 174.600 -0.205 0.000 1.022 95 S CA 1.295 59.327 58.200 -0.281 0.000 0.983 95 S CB -0.540 62.585 63.200 -0.124 0.000 0.803 95 S HN 0.397 nan 8.310 nan 0.000 0.480 96 K N 1.358 121.686 120.400 -0.120 0.000 2.167 96 K HA 0.216 4.537 4.320 0.003 0.000 0.203 96 K C 1.837 178.370 176.600 -0.111 0.000 1.052 96 K CA 1.061 57.300 56.287 -0.080 0.000 0.956 96 K CB -0.857 31.620 32.500 -0.039 0.000 0.735 96 K HN 0.302 nan 8.250 nan 0.000 0.451 97 V N -0.056 119.736 119.914 -0.203 0.000 2.358 97 V HA -0.189 3.933 4.120 0.003 0.000 0.246 97 V C 2.174 178.155 176.094 -0.188 0.000 1.047 97 V CA 1.528 63.690 62.300 -0.231 0.000 1.035 97 V CB -0.241 31.315 31.823 -0.444 0.000 0.658 97 V HN 0.080 nan 8.190 nan 0.000 0.452 98 V N -0.031 119.701 119.914 -0.304 0.000 2.407 98 V HA -0.273 3.848 4.120 0.003 0.000 0.248 98 V C 2.529 178.643 176.094 0.034 0.000 1.055 98 V CA 2.276 64.454 62.300 -0.204 0.000 1.049 98 V CB -0.550 31.020 31.823 -0.422 0.000 0.662 98 V HN 0.606 nan 8.190 nan 0.000 0.455 99 E N 0.600 120.827 120.200 0.045 0.000 2.031 99 E HA -0.232 4.120 4.350 0.003 0.000 0.193 99 E C 1.859 178.537 176.600 0.131 0.000 0.994 99 E CA 1.784 58.292 56.400 0.180 0.000 0.800 99 E CB -0.349 29.418 29.700 0.112 0.000 0.752 99 E HN 0.583 nan 8.360 nan 0.000 0.447 100 D N -0.142 120.293 120.400 0.059 0.000 2.123 100 D HA -0.163 4.479 4.640 0.003 0.000 0.196 100 D C 2.071 178.421 176.300 0.083 0.000 0.992 100 D CA 0.982 55.016 54.000 0.057 0.000 0.833 100 D CB -0.221 40.592 40.800 0.021 0.000 0.954 100 D HN 0.258 nan 8.370 nan 0.000 0.455 101 L N -0.563 120.700 121.223 0.066 0.000 2.027 101 L HA -0.178 4.163 4.340 0.003 0.000 0.206 101 L C 2.446 179.387 176.870 0.118 0.000 1.074 101 L CA 0.851 55.729 54.840 0.063 0.000 0.745 101 L CB -0.437 41.643 42.059 0.035 0.000 0.898 101 L HN 0.029 nan 8.230 nan 0.000 0.433 102 Y N 0.873 121.163 120.300 -0.017 0.000 2.224 102 Y HA -0.162 4.390 4.550 0.003 0.000 0.289 102 Y C 2.371 178.207 175.900 -0.107 0.000 1.146 102 Y CA 1.389 59.428 58.100 -0.102 0.000 1.182 102 Y CB 0.043 38.341 38.460 -0.270 0.000 0.983 102 Y HN -0.007 nan 8.280 nan 0.000 0.524 103 R N -0.540 119.949 120.500 -0.018 0.000 2.310 103 R HA -0.046 4.296 4.340 0.003 0.000 0.202 103 R C -0.341 175.929 176.300 -0.050 0.000 0.933 103 R CA -0.182 55.866 56.100 -0.088 0.000 1.054 103 R CB -1.200 29.098 30.300 -0.004 0.000 0.985 103 R HN 0.314 nan 8.270 nan 0.000 0.489 104 Y N 1.138 121.370 120.300 -0.113 0.000 2.712 104 Y HA -0.005 4.546 4.550 0.003 0.000 0.333 104 Y C -0.172 175.666 175.900 -0.103 0.000 1.225 104 Y CA 0.010 58.058 58.100 -0.086 0.000 1.499 104 Y CB 0.601 39.020 38.460 -0.068 0.000 1.288 104 Y HN -0.294 nan 8.280 nan 0.000 0.575 105 V N 7.280 126.706 119.914 -0.813 0.000 2.540 105 V HA 0.149 4.271 4.120 0.003 0.000 0.302 105 V C -0.159 175.366 176.094 -0.949 0.000 1.035 105 V CA -1.484 60.404 62.300 -0.686 0.000 0.873 105 V CB 1.690 33.296 31.823 -0.362 0.000 0.992 105 V HN 0.835 nan 8.190 nan 0.000 0.428 106 N N 3.222 121.559 118.700 -0.606 0.000 2.406 106 N HA 0.070 4.811 4.740 0.003 0.000 0.274 106 N C 1.160 176.541 175.510 -0.215 0.000 1.249 106 N CA 0.445 53.297 53.050 -0.331 0.000 0.951 106 N CB 1.551 39.964 38.487 -0.124 0.000 1.241 106 N HN 0.873 nan 8.380 nan 0.000 0.485 107 A N 3.914 126.625 122.820 -0.181 0.000 2.019 107 A HA -0.121 4.201 4.320 0.003 0.000 0.219 107 A C 2.077 179.618 177.584 -0.072 0.000 1.164 107 A CA 1.711 53.679 52.037 -0.114 0.000 0.644 107 A CB -0.296 18.658 19.000 -0.075 0.000 0.805 107 A HN 0.753 nan 8.150 nan 0.000 0.449 108 A N -1.928 120.860 122.820 -0.053 0.000 2.014 108 A HA 0.025 4.347 4.320 0.003 0.000 0.218 108 A C 2.207 179.767 177.584 -0.041 0.000 1.163 108 A CA 2.099 54.114 52.037 -0.036 0.000 0.652 108 A CB -0.550 18.438 19.000 -0.021 0.000 0.808 108 A HN 0.460 nan 8.150 nan 0.000 0.449 109 T N -2.847 111.676 114.554 -0.053 0.000 2.985 109 T HA 0.377 4.728 4.350 0.003 0.000 0.254 109 T C 1.179 175.840 174.700 -0.065 0.000 1.021 109 T CA 1.279 63.347 62.100 -0.052 0.000 0.957 109 T CB -0.201 68.638 68.868 -0.047 0.000 1.047 109 T HN 1.504 nan 8.240 nan 0.000 0.511 110 G N 1.958 110.705 108.800 -0.087 0.000 2.153 110 G HA2 -0.234 3.728 3.960 0.003 0.000 0.252 110 G HA3 -0.234 3.728 3.960 0.003 0.000 0.252 110 G C -0.013 174.822 174.900 -0.108 0.000 0.994 110 G CA 0.472 45.514 45.100 -0.097 0.000 0.698 110 G HN 0.644 nan 8.290 nan 0.000 0.521 111 K N 0.957 121.287 120.400 -0.116 0.000 2.211 111 K HA 0.479 4.801 4.320 0.003 0.000 0.275 111 K C -2.417 174.091 176.600 -0.153 0.000 1.024 111 K CA -2.224 53.996 56.287 -0.111 0.000 0.887 111 K CB 1.323 33.773 32.500 -0.083 0.000 1.084 111 K HN -0.030 nan 8.250 nan 0.000 0.463 112 P HA 0.014 nan 4.420 nan 0.000 0.267 112 P C -1.349 175.865 177.300 -0.143 0.000 1.209 112 P CA 0.002 62.996 63.100 -0.176 0.000 0.763 112 P CB 1.014 32.616 31.700 -0.164 0.000 0.816 113 A N 5.220 127.965 122.820 -0.126 0.000 3.297 113 A HA 0.420 4.741 4.320 0.003 0.000 0.304 113 A C -2.472 175.161 177.584 0.082 0.000 0.963 113 A CA -1.364 50.675 52.037 0.004 0.000 0.935 113 A CB 0.101 19.164 19.000 0.106 0.000 1.093 113 A HN 0.301 nan 8.150 nan 0.000 0.480 114 P HA 0.136 nan 4.420 nan 0.000 0.268 114 P C 0.262 177.554 177.300 -0.014 0.000 1.204 114 P CA 0.263 63.295 63.100 -0.112 0.000 0.768 114 P CB 0.712 32.207 31.700 -0.343 0.000 0.842 115 M N 1.993 121.608 119.600 0.025 0.000 2.356 115 M HA 0.230 4.712 4.480 0.003 0.000 0.262 115 M C 0.073 176.411 176.300 0.064 0.000 1.097 115 M CA 0.201 55.512 55.300 0.018 0.000 0.991 115 M CB 0.427 33.003 32.600 -0.040 0.000 1.450 115 M HN 0.196 nan 8.290 nan 0.000 0.495 116 I N 0.260 120.909 120.570 0.131 0.000 2.608 116 I HA 0.292 4.464 4.170 0.003 0.000 0.295 116 I C 0.452 176.708 176.117 0.232 0.000 1.049 116 I CA -0.655 60.758 61.300 0.190 0.000 1.063 116 I CB 2.112 40.258 38.000 0.242 0.000 1.248 116 I HN 0.100 nan 8.210 nan 0.000 0.424 117 S N 2.989 118.791 115.700 0.170 0.000 2.585 117 S HA 0.108 4.580 4.470 0.003 0.000 0.273 117 S C 0.691 175.428 174.600 0.228 0.000 1.339 117 S CA -0.392 57.902 58.200 0.156 0.000 1.028 117 S CB 1.110 64.367 63.200 0.095 0.000 0.906 117 S HN 0.530 nan 8.310 nan 0.000 0.528 118 D N 1.365 121.904 120.400 0.232 0.000 2.133 118 D HA -0.153 4.489 4.640 0.003 0.000 0.192 118 D C 1.394 177.776 176.300 0.137 0.000 1.001 118 D CA 1.947 56.084 54.000 0.228 0.000 0.844 118 D CB -0.476 40.421 40.800 0.161 0.000 0.944 118 D HN 0.828 nan 8.370 nan 0.000 0.447 119 D N -0.407 120.055 120.400 0.103 0.000 2.084 119 D HA -0.114 4.527 4.640 0.003 0.000 0.194 119 D C 2.041 178.375 176.300 0.056 0.000 0.990 119 D CA 0.839 54.882 54.000 0.071 0.000 0.826 119 D CB -0.043 40.795 40.800 0.064 0.000 0.971 119 D HN -0.004 nan 8.370 nan 0.000 0.453 120 V N 0.071 120.027 119.914 0.070 0.000 2.427 120 V HA -0.215 3.906 4.120 0.003 0.000 0.248 120 V C 2.066 178.162 176.094 0.003 0.000 1.051 120 V CA 1.606 63.940 62.300 0.055 0.000 1.048 120 V CB -0.789 31.085 31.823 0.086 0.000 0.666 120 V HN 0.316 nan 8.190 nan 0.000 0.456 121 Y N 1.917 122.126 120.300 -0.152 0.000 2.128 121 Y HA -0.256 4.296 4.550 0.003 0.000 0.284 121 Y C 2.532 178.278 175.900 -0.258 0.000 1.154 121 Y CA 2.104 60.004 58.100 -0.334 0.000 1.149 121 Y CB -0.339 37.625 38.460 -0.828 0.000 0.976 121 Y HN 0.272 nan 8.280 nan 0.000 0.505 122 N N 0.482 119.093 118.700 -0.147 0.000 2.223 122 N HA -0.170 4.571 4.740 0.003 0.000 0.185 122 N C 1.911 177.325 175.510 -0.159 0.000 1.016 122 N CA 1.778 54.737 53.050 -0.152 0.000 0.863 122 N CB -0.287 38.193 38.487 -0.012 0.000 0.983 122 N HN 0.477 nan 8.380 nan 0.000 0.429 123 I N 0.194 120.700 120.570 -0.107 0.000 2.233 123 I HA -0.183 3.988 4.170 0.003 0.000 0.243 123 I C 2.104 178.165 176.117 -0.094 0.000 1.093 123 I CA 0.612 61.873 61.300 -0.065 0.000 1.380 123 I CB -0.196 37.800 38.000 -0.007 0.000 1.067 123 I HN -0.121 nan 8.210 nan 0.000 0.413 124 V N 0.644 120.473 119.914 -0.142 0.000 2.287 124 V HA -0.298 3.823 4.120 0.003 0.000 0.248 124 V C 2.518 178.480 176.094 -0.220 0.000 1.053 124 V CA 1.606 63.818 62.300 -0.146 0.000 1.027 124 V CB -0.490 31.184 31.823 -0.248 0.000 0.646 124 V HN 0.383 nan 8.190 nan 0.000 0.447 125 M N -0.684 118.688 119.600 -0.380 0.000 2.296 125 M HA -0.117 4.365 4.480 0.003 0.000 0.265 125 M C 2.001 178.187 176.300 -0.190 0.000 1.064 125 M CA 1.410 56.497 55.300 -0.355 0.000 1.109 125 M CB -1.108 31.169 32.600 -0.539 0.000 1.396 125 M HN 0.435 nan 8.290 nan 0.000 0.430 126 E N 0.080 120.190 120.200 -0.149 0.000 2.435 126 E HA -0.062 4.290 4.350 0.003 0.000 0.195 126 E C 0.153 176.719 176.600 -0.057 0.000 1.029 126 E CA 0.435 56.785 56.400 -0.084 0.000 0.865 126 E CB 0.083 29.745 29.700 -0.063 0.000 0.833 126 E HN 0.577 nan 8.360 nan 0.000 0.510 127 N N -0.256 118.411 118.700 -0.055 0.000 2.466 127 N HA 0.008 4.749 4.740 0.003 0.000 0.272 127 N C 0.578 176.081 175.510 -0.013 0.000 1.455 127 N CA -0.103 52.932 53.050 -0.026 0.000 0.875 127 N CB 0.676 39.155 38.487 -0.013 0.000 1.372 127 N HN 0.017 nan 8.380 nan 0.000 0.492 128 K N -0.184 120.199 120.400 -0.028 0.000 2.155 128 K HA -0.035 4.287 4.320 0.003 0.000 0.203 128 K C 0.340 176.953 176.600 0.021 0.000 1.052 128 K CA 1.174 57.457 56.287 -0.006 0.000 0.948 128 K CB 0.141 32.611 32.500 -0.050 0.000 0.728 128 K HN -0.037 nan 8.250 nan 0.000 0.448 129 D N 1.891 122.295 120.400 0.006 0.000 2.084 129 D HA -0.159 4.483 4.640 0.003 0.000 0.196 129 D C 1.876 178.180 176.300 0.006 0.000 0.985 129 D CA 1.381 55.387 54.000 0.010 0.000 0.826 129 D CB -0.119 40.682 40.800 0.002 0.000 0.978 129 D HN 0.330 nan 8.370 nan 0.000 0.456 130 K N 0.048 120.445 120.400 -0.004 0.000 2.103 130 K HA -0.147 4.174 4.320 0.003 0.000 0.207 130 K C 1.879 178.458 176.600 -0.036 0.000 1.048 130 K CA 0.850 57.126 56.287 -0.019 0.000 0.930 130 K CB -0.028 32.461 32.500 -0.019 0.000 0.716 130 K HN -0.049 nan 8.250 nan 0.000 0.444 131 L N 1.463 122.679 121.223 -0.012 0.000 2.068 131 L HA -0.049 4.293 4.340 0.003 0.000 0.204 131 L C 1.863 178.705 176.870 -0.048 0.000 1.076 131 L CA 1.456 56.274 54.840 -0.036 0.000 0.753 131 L CB -1.060 41.060 42.059 0.102 0.000 0.910 131 L HN 0.231 nan 8.230 nan 0.000 0.439 132 N N -0.413 118.329 118.700 0.071 0.000 2.120 132 N HA -0.146 4.595 4.740 0.003 0.000 0.188 132 N C 1.893 177.418 175.510 0.025 0.000 1.024 132 N CA 1.586 54.705 53.050 0.115 0.000 0.852 132 N CB -0.259 38.313 38.487 0.142 0.000 1.003 132 N HN 0.438 nan 8.380 nan 0.000 0.424 133 S N -0.635 115.060 115.700 -0.009 0.000 2.528 133 S HA 0.273 4.745 4.470 0.003 0.000 0.219 133 S C 1.841 176.390 174.600 -0.085 0.000 0.985 133 S CA 0.379 58.565 58.200 -0.022 0.000 0.914 133 S CB 0.148 63.346 63.200 -0.003 0.000 0.776 133 S HN 0.301 nan 8.310 nan 0.000 0.526 134 A N 1.678 124.404 122.820 -0.157 0.000 1.970 134 A HA 0.349 4.671 4.320 0.003 0.000 0.216 134 A C 0.989 178.376 177.584 -0.327 0.000 1.170 134 A CA 0.204 52.114 52.037 -0.211 0.000 0.645 134 A CB -0.551 18.296 19.000 -0.255 0.000 0.816 134 A HN 0.587 nan 8.150 nan 0.000 0.447 135 I N 1.340 121.601 120.570 -0.514 0.000 2.533 135 I HA 0.054 4.225 4.170 0.003 0.000 0.284 135 I C -0.663 175.175 176.117 -0.465 0.000 1.109 135 I CA -0.069 60.815 61.300 -0.694 0.000 1.412 135 I CB 1.278 38.689 38.000 -0.982 0.000 1.396 135 I HN -0.103 nan 8.210 nan 0.000 0.543 136 V N 8.103 127.890 119.914 -0.212 0.000 2.288 136 V HA 0.067 4.188 4.120 0.003 0.000 0.266 136 V C 0.317 176.308 176.094 -0.171 0.000 1.048 136 V CA -0.290 61.929 62.300 -0.135 0.000 0.842 136 V CB -0.062 31.745 31.823 -0.027 0.000 1.064 136 V HN 0.609 nan 8.190 nan 0.000 0.472 137 Y N 0.920 121.212 120.300 -0.014 0.000 2.639 137 Y HA -0.117 4.435 4.550 0.003 0.000 0.297 137 Y C 1.664 177.508 175.900 -0.093 0.000 1.151 137 Y CA 0.658 58.716 58.100 -0.070 0.000 1.335 137 Y CB -0.181 38.243 38.460 -0.061 0.000 0.994 137 Y HN 0.617 nan 8.280 nan 0.000 0.548 138 D N -0.581 119.876 120.400 0.094 0.000 2.363 138 D HA -0.043 4.598 4.640 0.003 0.000 0.220 138 D C 1.582 177.908 176.300 0.044 0.000 0.994 138 D CA 0.572 54.665 54.000 0.155 0.000 0.890 138 D CB -0.115 40.779 40.800 0.158 0.000 0.906 138 D HN 0.265 nan 8.370 nan 0.000 0.530 139 R N 0.374 120.820 120.500 -0.089 0.000 2.297 139 R HA 0.032 4.373 4.340 0.003 0.000 0.197 139 R C 0.540 176.690 176.300 -0.250 0.000 0.943 139 R CA 0.287 56.285 56.100 -0.171 0.000 1.038 139 R CB 0.287 30.473 30.300 -0.189 0.000 0.957 139 R HN 0.093 nan 8.270 nan 0.000 0.484 140 D N 0.143 120.347 120.400 -0.327 0.000 2.350 140 D HA -0.115 4.527 4.640 0.003 0.000 0.216 140 D C 0.257 176.260 176.300 -0.495 0.000 0.968 140 D CA 0.996 54.799 54.000 -0.328 0.000 0.894 140 D CB 0.061 40.551 40.800 -0.515 0.000 0.909 140 D HN 0.201 nan 8.370 nan 0.000 0.520 141 F N 0.598 120.485 119.950 -0.104 0.000 2.713 141 F HA 0.206 4.734 4.527 0.003 0.000 0.294 141 F C 1.913 177.575 175.800 -0.230 0.000 1.152 141 F CA -0.257 57.655 58.000 -0.146 0.000 1.385 141 F CB 0.110 39.039 39.000 -0.118 0.000 0.981 141 F HN -0.219 nan 8.300 nan 0.000 0.514 142 Q N -0.638 118.968 119.800 -0.324 0.000 2.424 142 Q HA 0.077 4.419 4.340 0.003 0.000 0.204 142 Q C -0.062 175.567 176.000 -0.618 0.000 0.933 142 Q CA 0.528 56.017 55.803 -0.522 0.000 0.929 142 Q CB 0.159 28.435 28.738 -0.770 0.000 1.037 142 Q HN 0.413 nan 8.270 nan 0.000 0.511 143 Y N -0.051 120.127 120.300 -0.203 0.000 2.565 143 Y HA 0.300 4.851 4.550 0.003 0.000 0.325 143 Y C 1.036 176.787 175.900 -0.248 0.000 1.221 143 Y CA -0.818 57.132 58.100 -0.251 0.000 1.316 143 Y CB 0.963 39.305 38.460 -0.196 0.000 1.404 143 Y HN -0.182 nan 8.280 nan 0.000 0.527 144 S N -1.488 114.106 115.700 -0.176 0.000 2.745 144 S HA 0.287 4.759 4.470 0.003 0.000 0.306 144 S C 0.316 174.783 174.600 -0.222 0.000 1.137 144 S CA -0.722 57.284 58.200 -0.324 0.000 0.900 144 S CB 0.255 63.102 63.200 -0.590 0.000 1.176 144 S HN 0.675 nan 8.310 nan 0.000 0.520 145 Y N 0.748 121.111 120.300 0.105 0.000 2.040 145 Y HA -0.171 4.380 4.550 0.003 0.000 0.275 145 Y C 2.118 178.113 175.900 0.158 0.000 1.171 145 Y CA 1.699 59.901 58.100 0.169 0.000 1.123 145 Y CB -1.614 36.964 38.460 0.196 0.000 0.963 145 Y HN 0.694 nan 8.280 nan 0.000 0.493 146 F N 0.355 120.466 119.950 0.269 0.000 2.558 146 F HA 0.425 4.954 4.527 0.003 0.000 0.298 146 F C 1.992 177.833 175.800 0.068 0.000 1.119 146 F CA 0.181 58.299 58.000 0.196 0.000 1.451 146 F CB -0.856 38.274 39.000 0.216 0.000 1.091 146 F HN 0.071 nan 8.300 nan 0.000 0.563 147 G N -0.037 108.240 108.800 -0.873 0.000 2.459 147 G HA2 -0.123 3.838 3.960 0.003 0.000 0.213 147 G HA3 -0.123 3.838 3.960 0.003 0.000 0.213 147 G C 1.393 176.117 174.900 -0.292 0.000 1.155 147 G CA 0.519 45.195 45.100 -0.706 0.000 0.811 147 G HN 0.373 nan 8.290 nan 0.000 0.534 148 F N 1.836 121.604 119.950 -0.303 0.000 2.084 148 F HA 0.165 4.694 4.527 0.003 0.000 0.296 148 F C 2.322 178.047 175.800 -0.126 0.000 1.111 148 F CA 1.134 58.994 58.000 -0.234 0.000 1.224 148 F CB 0.052 38.982 39.000 -0.117 0.000 0.991 148 F HN -0.108 nan 8.300 nan 0.000 0.471 149 K N 0.159 120.476 120.400 -0.137 0.000 2.519 149 K HA -0.066 4.255 4.320 0.003 0.000 0.196 149 K C 1.852 178.393 176.600 -0.099 0.000 1.041 149 K CA 1.159 57.353 56.287 -0.155 0.000 0.954 149 K CB -0.681 31.844 32.500 0.043 0.000 0.774 149 K HN 0.341 nan 8.250 nan 0.000 0.480 150 T N 1.375 115.877 114.554 -0.087 0.000 2.852 150 T HA 0.041 4.393 4.350 0.003 0.000 0.256 150 T C 2.005 176.731 174.700 0.044 0.000 1.038 150 T CA 0.568 62.670 62.100 0.005 0.000 1.141 150 T CB 0.038 68.896 68.868 -0.016 0.000 0.869 150 T HN 0.086 nan 8.240 nan 0.000 0.439 151 L N 0.851 121.993 121.223 -0.134 0.000 2.027 151 L HA -0.024 4.318 4.340 0.003 0.000 0.206 151 L C 2.792 179.621 176.870 -0.068 0.000 1.074 151 L CA 1.373 56.166 54.840 -0.078 0.000 0.745 151 L CB -0.452 41.431 42.059 -0.294 0.000 0.898 151 L HN 0.316 nan 8.230 nan 0.000 0.433 152 E N 0.583 120.572 120.200 -0.350 0.000 2.160 152 E HA -0.298 4.053 4.350 0.003 0.000 0.195 152 E C 2.219 178.725 176.600 -0.157 0.000 0.991 152 E CA 1.364 57.550 56.400 -0.357 0.000 0.810 152 E CB 0.139 29.424 29.700 -0.693 0.000 0.742 152 E HN 0.248 nan 8.360 nan 0.000 0.466 153 R N 0.204 120.646 120.500 -0.096 0.000 2.161 153 R HA 0.024 4.366 4.340 0.003 0.000 0.213 153 R C 1.337 177.621 176.300 -0.027 0.000 1.055 153 R CA 1.811 57.884 56.100 -0.044 0.000 0.996 153 R CB 0.084 30.374 30.300 -0.017 0.000 0.901 153 R HN 0.138 nan 8.270 nan 0.000 0.456 154 S N -2.646 113.069 115.700 0.025 0.000 2.800 154 S HA 0.216 4.688 4.470 0.003 0.000 0.266 154 S C 0.544 175.062 174.600 -0.135 0.000 1.029 154 S CA -0.603 57.538 58.200 -0.098 0.000 1.302 154 S CB -0.383 62.734 63.200 -0.138 0.000 1.212 154 S HN 0.217 nan 8.310 nan 0.000 0.683 155 Y N 1.775 122.165 120.300 0.150 0.000 2.609 155 Y HA 0.515 5.067 4.550 0.002 0.000 0.281 155 Y C 0.741 176.718 175.900 0.129 0.000 1.132 155 Y CA -0.499 57.757 58.100 0.259 0.000 1.264 155 Y CB 0.110 38.654 38.460 0.140 0.000 1.325 155 Y HN 0.117 nan 8.280 nan 0.000 0.514 156 L N 2.634 123.968 121.223 0.185 0.000 2.433 156 L HA 0.075 4.417 4.340 0.003 0.000 0.275 156 L C -0.286 176.613 176.870 0.049 0.000 1.128 156 L CA -0.058 54.844 54.840 0.104 0.000 0.875 156 L CB 0.109 42.196 42.059 0.046 0.000 1.171 156 L HN 0.098 nan 8.230 nan 0.000 0.463 157 L N 4.870 126.125 121.223 0.052 0.000 2.514 157 L HA 0.108 4.449 4.340 0.003 0.000 0.280 157 L C 0.597 177.437 176.870 -0.050 0.000 1.223 157 L CA 0.356 55.189 54.840 -0.012 0.000 0.864 157 L CB -0.026 42.031 42.059 -0.004 0.000 1.118 157 L HN 0.625 nan 8.230 nan 0.000 0.494 158 R N 3.583 124.018 120.500 -0.109 0.000 2.664 158 R HA 0.643 4.984 4.340 0.003 0.000 0.286 158 R C -0.921 175.249 176.300 -0.217 0.000 0.967 158 R CA -0.889 55.138 56.100 -0.122 0.000 0.933 158 R CB 2.191 32.426 30.300 -0.108 0.000 1.146 158 R HN 0.505 nan 8.270 nan 0.000 0.468 159 I N 2.979 123.445 120.570 -0.174 0.000 2.389 159 I HA 0.124 4.296 4.170 0.003 0.000 0.288 159 I C -0.229 175.854 176.117 -0.056 0.000 0.999 159 I CA -0.451 60.721 61.300 -0.214 0.000 1.129 159 I CB 1.426 39.365 38.000 -0.102 0.000 1.288 159 I HN 0.668 nan 8.210 nan 0.000 0.444 160 N N 5.042 123.742 118.700 -0.000 0.000 2.714 160 N HA -0.201 4.541 4.740 0.003 0.000 0.250 160 N C 0.863 176.379 175.510 0.010 0.000 1.117 160 N CA 1.346 54.433 53.050 0.061 0.000 0.719 160 N CB -1.076 37.465 38.487 0.089 0.000 1.081 160 N HN 1.141 nan 8.380 nan 0.000 0.557 161 G N -0.969 107.815 108.800 -0.026 0.000 2.176 161 G HA2 -0.355 3.606 3.960 0.003 0.000 0.253 161 G HA3 -0.355 3.606 3.960 0.003 0.000 0.253 161 G C -0.179 174.705 174.900 -0.026 0.000 0.979 161 G CA 0.631 45.713 45.100 -0.029 0.000 0.641 161 G HN 0.612 nan 8.290 nan 0.000 0.530 162 Q N 0.321 120.108 119.800 -0.023 0.000 2.293 162 Q HA 0.576 4.918 4.340 0.003 0.000 0.261 162 Q C 0.450 176.437 176.000 -0.023 0.000 0.960 162 Q CA -0.768 55.027 55.803 -0.014 0.000 0.882 162 Q CB 1.817 30.556 28.738 0.002 0.000 1.275 162 Q HN 0.162 nan 8.270 nan 0.000 0.445 163 V N 3.307 123.213 119.914 -0.014 0.000 2.584 163 V HA -0.074 4.048 4.120 0.003 0.000 0.303 163 V C 0.790 176.893 176.094 0.015 0.000 1.035 163 V CA 1.291 63.588 62.300 -0.005 0.000 1.172 163 V CB 0.683 32.509 31.823 0.004 0.000 0.896 163 V HN 0.977 nan 8.190 nan 0.000 0.486 164 A N 4.448 127.274 122.820 0.010 0.000 2.229 164 A HA 0.258 4.579 4.320 0.003 0.000 0.211 164 A C 0.800 178.422 177.584 0.063 0.000 1.193 164 A CA -0.024 52.023 52.037 0.016 0.000 0.879 164 A CB 0.177 19.162 19.000 -0.026 0.000 0.911 164 A HN 0.762 nan 8.150 nan 0.000 0.492 165 E N 0.790 121.055 120.200 0.108 0.000 2.166 165 E HA 0.373 4.724 4.350 0.003 0.000 0.275 165 E C -0.656 176.113 176.600 0.282 0.000 0.941 165 E CA -0.648 55.887 56.400 0.224 0.000 0.784 165 E CB 1.360 31.177 29.700 0.195 0.000 1.115 165 E HN 0.335 nan 8.360 nan 0.000 0.399 166 R N 3.006 123.796 120.500 0.483 0.000 2.582 166 R HA 0.114 4.455 4.340 0.003 0.000 0.271 166 R C -1.686 174.709 176.300 0.159 0.000 1.078 166 R CA -1.614 54.633 56.100 0.246 0.000 1.127 166 R CB 0.120 30.452 30.300 0.054 0.000 1.038 166 R HN 0.290 nan 8.270 nan 0.000 0.500 167 P HA -0.208 nan 4.420 nan 0.000 0.216 167 P C 0.838 178.173 177.300 0.059 0.000 1.153 167 P CA 1.289 64.410 63.100 0.036 0.000 0.858 167 P CB 0.241 31.912 31.700 -0.049 0.000 0.789 168 Q N -1.367 118.443 119.800 0.018 0.000 2.167 168 Q HA -0.174 4.168 4.340 0.003 0.000 0.202 168 Q C 2.135 178.143 176.000 0.013 0.000 0.970 168 Q CA 1.600 57.416 55.803 0.022 0.000 0.855 168 Q CB -1.205 27.449 28.738 -0.141 0.000 0.911 168 Q HN 0.580 nan 8.270 nan 0.000 0.438 169 H N 0.346 119.523 119.070 0.179 0.000 2.326 169 H HA -0.090 4.468 4.556 0.003 0.000 0.301 169 H C 2.046 177.508 175.328 0.223 0.000 1.081 169 H CA 0.821 57.020 56.048 0.253 0.000 1.334 169 H CB -0.018 29.965 29.762 0.370 0.000 1.385 169 H HN 0.061 nan 8.280 nan 0.000 0.504 170 L N 1.570 122.969 121.223 0.292 0.000 1.997 170 L HA -0.220 4.122 4.340 0.003 0.000 0.216 170 L C 2.019 178.990 176.870 0.168 0.000 1.074 170 L CA 1.820 56.785 54.840 0.208 0.000 0.763 170 L CB -1.094 41.051 42.059 0.143 0.000 0.890 170 L HN 0.375 nan 8.230 nan 0.000 0.434 171 I N -0.741 119.911 120.570 0.138 0.000 2.286 171 I HA -0.325 3.847 4.170 0.003 0.000 0.248 171 I C 2.508 178.724 176.117 0.165 0.000 1.115 171 I CA 1.567 62.945 61.300 0.130 0.000 1.392 171 I CB -0.287 37.772 38.000 0.097 0.000 1.065 171 I HN 0.361 nan 8.210 nan 0.000 0.418 172 M N 0.658 120.311 119.600 0.088 0.000 2.288 172 M HA -0.093 4.388 4.480 0.003 0.000 0.266 172 M C 2.289 178.623 176.300 0.057 0.000 1.072 172 M CA 1.541 56.769 55.300 -0.120 0.000 1.132 172 M CB -0.454 31.650 32.600 -0.826 0.000 1.386 172 M HN -0.015 nan 8.290 nan 0.000 0.432 173 R N -0.580 120.054 120.500 0.224 0.000 2.083 173 R HA -0.122 4.219 4.340 0.003 0.000 0.237 173 R C 1.667 178.073 176.300 0.176 0.000 1.137 173 R CA 2.054 58.329 56.100 0.292 0.000 0.951 173 R CB -0.522 29.958 30.300 0.300 0.000 0.851 173 R HN 0.341 nan 8.270 nan 0.000 0.434 174 V N 1.153 121.150 119.914 0.138 0.000 2.358 174 V HA -0.177 3.944 4.120 0.003 0.000 0.246 174 V C 2.550 178.683 176.094 0.066 0.000 1.047 174 V CA 1.785 64.133 62.300 0.080 0.000 1.035 174 V CB -0.737 31.123 31.823 0.061 0.000 0.658 174 V HN 0.567 nan 8.190 nan 0.000 0.452 175 A N -0.215 122.680 122.820 0.125 0.000 1.908 175 A HA -0.186 4.135 4.320 0.003 0.000 0.218 175 A C 2.122 179.838 177.584 0.220 0.000 1.181 175 A CA 1.832 53.994 52.037 0.209 0.000 0.627 175 A CB -0.517 18.614 19.000 0.218 0.000 0.818 175 A HN 0.402 nan 8.150 nan 0.000 0.445 176 L N -0.417 120.901 121.223 0.158 0.000 2.072 176 L HA 0.017 4.358 4.340 0.003 0.000 0.205 176 L C 2.705 179.636 176.870 0.100 0.000 1.079 176 L CA 1.783 56.710 54.840 0.146 0.000 0.752 176 L CB -1.617 40.539 42.059 0.161 0.000 0.906 176 L HN 0.395 nan 8.230 nan 0.000 0.436 177 G N -0.756 108.090 108.800 0.078 0.000 2.432 177 G HA2 -0.215 3.747 3.960 0.003 0.000 0.219 177 G HA3 -0.215 3.747 3.960 0.003 0.000 0.219 177 G C 1.701 176.587 174.900 -0.024 0.000 1.135 177 G CA 0.844 45.967 45.100 0.039 0.000 0.767 177 G HN 0.385 nan 8.290 nan 0.000 0.550 178 I N -0.712 119.801 120.570 -0.095 0.000 2.400 178 I HA -0.002 4.169 4.170 0.003 0.000 0.248 178 I C 2.299 178.234 176.117 -0.303 0.000 1.109 178 I CA 0.771 61.910 61.300 -0.269 0.000 1.425 178 I CB -0.090 37.619 38.000 -0.486 0.000 1.094 178 I HN 0.139 nan 8.210 nan 0.000 0.425 179 H N 0.202 119.289 119.070 0.028 0.000 2.639 179 H HA 0.224 4.781 4.556 0.003 0.000 0.267 179 H C 1.564 176.912 175.328 0.033 0.000 0.958 179 H CA 0.842 56.910 56.048 0.033 0.000 1.221 179 H CB 0.382 30.168 29.762 0.040 0.000 1.446 179 H HN 0.388 nan 8.280 nan 0.000 0.512 180 G N 2.068 110.946 108.800 0.129 0.000 2.565 180 G HA2 -0.378 3.583 3.960 0.003 0.000 0.295 180 G HA3 -0.378 3.583 3.960 0.003 0.000 0.295 180 G C 1.215 176.166 174.900 0.084 0.000 1.165 180 G CA 0.400 45.553 45.100 0.088 0.000 0.977 180 G HN 0.308 nan 8.290 nan 0.000 0.546 181 R N 1.598 122.137 120.500 0.064 0.000 2.280 181 R HA 0.025 4.366 4.340 0.003 0.000 0.207 181 R C 0.902 177.228 176.300 0.043 0.000 1.043 181 R CA 0.858 56.985 56.100 0.045 0.000 1.006 181 R CB -0.533 29.788 30.300 0.036 0.000 0.885 181 R HN 0.522 nan 8.270 nan 0.000 0.467 182 D N 1.072 121.509 120.400 0.062 0.000 2.508 182 D HA 0.008 4.649 4.640 0.003 0.000 0.224 182 D C 0.976 177.286 176.300 0.017 0.000 1.171 182 D CA -0.178 53.846 54.000 0.040 0.000 1.006 182 D CB 0.178 41.015 40.800 0.061 0.000 1.073 182 D HN -0.136 nan 8.370 nan 0.000 0.513 183 I N 2.503 123.077 120.570 0.006 0.000 2.361 183 I HA -0.182 3.990 4.170 0.003 0.000 0.251 183 I C 2.232 178.328 176.117 -0.035 0.000 1.133 183 I CA 0.898 62.195 61.300 -0.005 0.000 1.413 183 I CB -0.126 37.871 38.000 -0.005 0.000 1.073 183 I HN 0.324 nan 8.210 nan 0.000 0.424 184 E N 0.488 120.663 120.200 -0.043 0.000 2.028 184 E HA -0.142 4.210 4.350 0.003 0.000 0.191 184 E C 2.405 178.944 176.600 -0.102 0.000 0.988 184 E CA 1.426 57.793 56.400 -0.055 0.000 0.799 184 E CB -0.604 29.070 29.700 -0.042 0.000 0.755 184 E HN 0.437 nan 8.360 nan 0.000 0.447 185 A N 1.828 124.550 122.820 -0.163 0.000 1.892 185 A HA -0.209 4.113 4.320 0.003 0.000 0.218 185 A C 2.472 179.753 177.584 -0.505 0.000 1.188 185 A CA 2.675 54.485 52.037 -0.377 0.000 0.631 185 A CB -0.839 17.875 19.000 -0.476 0.000 0.822 185 A HN 0.286 nan 8.150 nan 0.000 0.447 186 A N -0.968 121.674 122.820 -0.297 0.000 1.892 186 A HA -0.084 4.238 4.320 0.003 0.000 0.218 186 A C 2.081 179.663 177.584 -0.004 0.000 1.188 186 A CA 1.907 53.908 52.037 -0.060 0.000 0.631 186 A CB -0.582 18.449 19.000 0.051 0.000 0.822 186 A HN 0.433 nan 8.150 nan 0.000 0.447 187 L N -0.213 120.993 121.223 -0.028 0.000 2.056 187 L HA -0.135 4.207 4.340 0.003 0.000 0.207 187 L C 2.458 179.360 176.870 0.053 0.000 1.078 187 L CA 2.287 57.137 54.840 0.017 0.000 0.749 187 L CB -0.829 41.220 42.059 -0.017 0.000 0.901 187 L HN 0.659 nan 8.230 nan 0.000 0.433 188 E N -1.285 118.910 120.200 -0.007 0.000 2.085 188 E HA -0.231 4.121 4.350 0.003 0.000 0.194 188 E C 1.869 178.501 176.600 0.053 0.000 0.994 188 E CA 1.827 58.229 56.400 0.003 0.000 0.801 188 E CB 0.068 29.750 29.700 -0.029 0.000 0.743 188 E HN 0.433 nan 8.360 nan 0.000 0.453 189 T N -0.029 114.575 114.554 0.084 0.000 2.737 189 T HA -0.177 4.174 4.350 0.003 0.000 0.265 189 T C 1.438 176.192 174.700 0.090 0.000 1.038 189 T CA 1.335 63.568 62.100 0.222 0.000 1.144 189 T CB -0.534 68.572 68.868 0.397 0.000 0.866 189 T HN 0.375 nan 8.240 nan 0.000 0.434 190 Y N 2.730 123.027 120.300 -0.003 0.000 2.151 190 Y HA -0.233 4.319 4.550 0.003 0.000 0.284 190 Y C 2.225 178.066 175.900 -0.099 0.000 1.166 190 Y CA 1.465 59.521 58.100 -0.073 0.000 1.163 190 Y CB -0.517 37.872 38.460 -0.118 0.000 0.974 190 Y HN 0.105 nan 8.280 nan 0.000 0.511 191 N N 0.427 119.012 118.700 -0.192 0.000 2.106 191 N HA -0.159 4.582 4.740 0.003 0.000 0.188 191 N C 1.927 177.284 175.510 -0.254 0.000 1.029 191 N CA 1.858 54.755 53.050 -0.255 0.000 0.848 191 N CB -0.559 37.907 38.487 -0.034 0.000 1.007 191 N HN 0.435 nan 8.380 nan 0.000 0.423 192 L N 0.282 121.411 121.223 -0.157 0.000 2.093 192 L HA -0.030 4.312 4.340 0.003 0.000 0.208 192 L C 2.331 179.001 176.870 -0.334 0.000 1.085 192 L CA 0.793 55.570 54.840 -0.105 0.000 0.755 192 L CB -0.259 41.818 42.059 0.030 0.000 0.904 192 L HN 0.150 nan 8.230 nan 0.000 0.435 193 M N -0.597 118.669 119.600 -0.557 0.000 2.132 193 M HA -0.147 4.334 4.480 0.003 0.000 0.263 193 M C 2.589 178.639 176.300 -0.416 0.000 1.065 193 M CA 1.907 56.859 55.300 -0.581 0.000 1.122 193 M CB -0.364 31.971 32.600 -0.441 0.000 1.365 193 M HN 0.345 nan 8.290 nan 0.000 0.411 194 S N 0.766 116.154 115.700 -0.519 0.000 2.399 194 S HA -0.072 4.399 4.470 0.003 0.000 0.231 194 S C 1.582 175.936 174.600 -0.410 0.000 1.022 194 S CA 0.938 58.826 58.200 -0.521 0.000 0.983 194 S CB -0.776 61.882 63.200 -0.903 0.000 0.803 194 S HN 0.500 nan 8.310 nan 0.000 0.480 195 L N 0.735 121.753 121.223 -0.343 0.000 2.612 195 L HA 0.316 4.658 4.340 0.003 0.000 0.230 195 L C 0.341 176.951 176.870 -0.434 0.000 1.140 195 L CA -0.092 54.561 54.840 -0.311 0.000 0.896 195 L CB -0.526 41.449 42.059 -0.140 0.000 1.065 195 L HN 0.201 nan 8.230 nan 0.000 0.447 196 K N -1.546 118.624 120.400 -0.384 0.000 3.167 196 K HA -0.260 4.062 4.320 0.003 0.000 0.272 196 K C 0.370 176.772 176.600 -0.331 0.000 1.137 196 K CA 0.578 56.660 56.287 -0.342 0.000 0.800 196 K CB -2.066 30.223 32.500 -0.352 0.000 1.253 196 K HN 0.293 nan 8.250 nan 0.000 0.497 197 Y N -0.125 120.034 120.300 -0.235 0.000 2.286 197 Y HA -0.026 4.525 4.550 0.003 0.000 0.293 197 Y C 1.199 177.184 175.900 0.142 0.000 1.124 197 Y CA 1.407 59.433 58.100 -0.124 0.000 1.178 197 Y CB 0.266 38.688 38.460 -0.063 0.000 1.010 197 Y HN 0.351 nan 8.280 nan 0.000 0.536 198 F N -3.638 116.406 119.950 0.157 0.000 2.779 198 F HA 0.681 5.210 4.527 0.003 0.000 0.316 198 F C -0.806 175.030 175.800 0.060 0.000 1.164 198 F CA -1.268 56.795 58.000 0.105 0.000 0.924 198 F CB 1.615 40.667 39.000 0.087 0.000 1.348 198 F HN -0.424 nan 8.300 nan 0.000 0.467 199 T N -0.825 113.911 114.554 0.303 0.000 2.843 199 T HA 0.400 4.752 4.350 0.003 0.000 0.302 199 T C -1.821 173.001 174.700 0.205 0.000 1.232 199 T CA -0.466 61.748 62.100 0.190 0.000 1.009 199 T CB 1.307 70.211 68.868 0.061 0.000 1.254 199 T HN 0.817 nan 8.240 nan 0.000 0.504 200 H N 0.435 119.609 119.070 0.173 0.000 2.508 200 H HA 0.667 5.225 4.556 0.003 0.000 0.344 200 H C 0.591 175.948 175.328 0.048 0.000 1.192 200 H CA -0.435 55.686 56.048 0.122 0.000 1.290 200 H CB 1.613 31.444 29.762 0.114 0.000 1.571 200 H HN 0.847 nan 8.280 nan 0.000 0.555 201 A N 0.942 123.852 122.820 0.148 0.000 2.346 201 A HA 0.065 4.386 4.320 0.003 0.000 0.252 201 A C 1.472 179.060 177.584 0.007 0.000 1.089 201 A CA 0.013 52.089 52.037 0.065 0.000 0.797 201 A CB 0.195 19.231 19.000 0.060 0.000 1.047 201 A HN 0.822 nan 8.150 nan 0.000 0.494 202 S N 1.118 116.777 115.700 -0.068 0.000 2.372 202 S HA -0.138 4.333 4.470 0.003 0.000 0.227 202 S C -0.665 173.591 174.600 -0.574 0.000 1.044 202 S CA 2.430 60.430 58.200 -0.334 0.000 1.050 202 S CB -1.208 61.793 63.200 -0.332 0.000 0.901 202 S HN 0.709 nan 8.310 nan 0.000 0.447 203 P HA -0.027 nan 4.420 nan 0.000 0.217 203 P C 1.460 178.813 177.300 0.089 0.000 1.150 203 P CA 1.232 64.380 63.100 0.081 0.000 0.832 203 P CB -0.238 31.548 31.700 0.143 0.000 0.787 204 T N -0.058 114.526 114.554 0.049 0.000 2.708 204 T HA -0.117 4.234 4.350 0.003 0.000 0.266 204 T C 1.726 176.465 174.700 0.065 0.000 1.037 204 T CA 1.182 63.315 62.100 0.054 0.000 1.146 204 T CB -1.000 67.906 68.868 0.064 0.000 0.865 204 T HN 0.050 nan 8.240 nan 0.000 0.435 205 L N -0.285 120.965 121.223 0.046 0.000 2.017 205 L HA -0.056 4.285 4.340 0.003 0.000 0.208 205 L C 2.432 179.434 176.870 0.221 0.000 1.073 205 L CA 1.633 56.534 54.840 0.103 0.000 0.745 205 L CB -0.830 41.282 42.059 0.090 0.000 0.894 205 L HN 0.292 nan 8.230 nan 0.000 0.432 206 F N 0.351 120.397 119.950 0.161 0.000 2.095 206 F HA -0.234 4.295 4.527 0.003 0.000 0.298 206 F C 2.248 178.081 175.800 0.054 0.000 1.104 206 F CA 0.947 58.986 58.000 0.065 0.000 1.232 206 F CB -0.149 38.854 39.000 0.004 0.000 0.987 206 F HN 0.248 nan 8.300 nan 0.000 0.475 207 N N -0.310 118.545 118.700 0.259 0.000 2.273 207 N HA 0.166 4.907 4.740 0.003 0.000 0.192 207 N C 0.275 175.851 175.510 0.110 0.000 1.132 207 N CA 0.283 53.431 53.050 0.164 0.000 0.887 207 N CB 0.055 38.637 38.487 0.159 0.000 1.048 207 N HN -0.034 nan 8.380 nan 0.000 0.490 208 A N 0.407 123.284 122.820 0.096 0.000 2.546 208 A HA 0.432 4.754 4.320 0.003 0.000 0.243 208 A C 1.440 179.072 177.584 0.081 0.000 1.063 208 A CA 0.950 53.023 52.037 0.061 0.000 0.757 208 A CB -0.431 18.584 19.000 0.025 0.000 0.991 208 A HN 0.474 nan 8.150 nan 0.000 0.503 209 G N 1.582 110.426 108.800 0.072 0.000 2.176 209 G HA2 -0.177 3.785 3.960 0.003 0.000 0.253 209 G HA3 -0.177 3.785 3.960 0.003 0.000 0.253 209 G C 0.575 175.530 174.900 0.091 0.000 0.979 209 G CA 1.219 46.373 45.100 0.091 0.000 0.641 209 G HN 2.162 nan 8.290 nan 0.000 0.530 210 T N -2.395 112.205 114.554 0.077 0.000 2.944 210 T HA 0.699 5.050 4.350 0.003 0.000 0.284 210 T C -0.950 173.773 174.700 0.038 0.000 1.010 210 T CA -1.017 61.120 62.100 0.063 0.000 1.025 210 T CB 2.617 71.517 68.868 0.053 0.000 1.079 210 T HN -0.103 nan 8.240 nan 0.000 0.516 211 P HA -0.007 nan 4.420 nan 0.000 0.215 211 P C 0.165 177.410 177.300 -0.092 0.000 1.153 211 P CA 1.211 64.296 63.100 -0.024 0.000 0.853 211 P CB 0.093 31.768 31.700 -0.041 0.000 0.788 212 K N -0.276 120.059 120.400 -0.109 0.000 2.533 212 K HA 0.241 4.563 4.320 0.003 0.000 0.207 212 K C -2.465 174.139 176.600 0.006 0.000 1.052 212 K CA -1.742 54.431 56.287 -0.189 0.000 1.030 212 K CB 0.895 33.168 32.500 -0.379 0.000 1.522 212 K HN 0.086 nan 8.250 nan 0.000 0.543 213 P HA 0.003 nan 4.420 nan 0.000 0.273 213 P C -0.805 176.556 177.300 0.102 0.000 1.428 213 P CA -0.298 62.847 63.100 0.075 0.000 0.995 213 P CB 0.758 32.489 31.700 0.052 0.000 1.286 214 Q N 3.921 123.798 119.800 0.128 0.000 2.465 214 Q HA 0.303 4.645 4.340 0.003 0.000 0.237 214 Q C 0.258 176.336 176.000 0.130 0.000 1.051 214 Q CA -0.165 55.723 55.803 0.141 0.000 0.874 214 Q CB 0.850 29.706 28.738 0.197 0.000 1.207 214 Q HN 0.477 nan 8.270 nan 0.000 0.508 215 M N 0.330 119.972 119.600 0.071 0.000 2.333 215 M HA 0.181 4.662 4.480 0.003 0.000 0.257 215 M C 0.198 176.533 176.300 0.058 0.000 1.078 215 M CA 0.007 55.345 55.300 0.064 0.000 1.005 215 M CB 0.853 33.464 32.600 0.019 0.000 1.444 215 M HN 0.152 nan 8.290 nan 0.000 0.496 216 S N -0.071 115.660 115.700 0.051 0.000 2.554 216 S HA 0.269 4.741 4.470 0.003 0.000 0.278 216 S C 0.937 175.526 174.600 -0.019 0.000 1.242 216 S CA -0.606 57.577 58.200 -0.029 0.000 1.051 216 S CB 1.732 64.843 63.200 -0.147 0.000 0.986 216 S HN 0.164 nan 8.310 nan 0.000 0.502 217 S N 0.682 116.349 115.700 -0.054 0.000 2.486 217 S HA 0.126 4.598 4.470 0.003 0.000 0.220 217 S C 0.307 174.896 174.600 -0.017 0.000 1.011 217 S CA -0.009 58.202 58.200 0.019 0.000 0.921 217 S CB 0.084 63.305 63.200 0.034 0.000 0.785 217 S HN 0.753 nan 8.310 nan 0.000 0.517 218 C N 1.671 120.831 119.300 -0.234 0.000 2.441 218 C HA 0.730 5.191 4.460 0.003 0.000 0.318 218 C C -0.874 173.793 174.990 -0.538 0.000 1.222 218 C CA -1.175 57.726 59.018 -0.194 0.000 1.474 218 C CB 0.109 27.778 27.740 -0.117 0.000 2.125 218 C HN 0.356 nan 8.230 nan 0.000 0.479 219 F N 2.739 122.709 119.950 0.034 0.000 2.529 219 F HA 0.677 5.206 4.527 0.002 0.000 0.320 219 F C -0.136 175.642 175.800 -0.037 0.000 1.118 219 F CA -0.741 57.260 58.000 0.002 0.000 0.915 219 F CB 1.103 40.101 39.000 -0.004 0.000 1.161 219 F HN 0.228 nan 8.300 nan 0.000 0.445 220 L N 4.747 126.017 121.223 0.078 0.000 2.319 220 L HA 0.666 5.008 4.340 0.003 0.000 0.281 220 L C -0.978 175.859 176.870 -0.054 0.000 1.005 220 L CA -0.921 53.906 54.840 -0.022 0.000 0.828 220 L CB 1.536 43.543 42.059 -0.087 0.000 1.227 220 L HN 0.292 nan 8.230 nan 0.000 0.415 221 V N 2.241 122.077 119.914 -0.130 0.000 2.459 221 V HA 0.542 4.663 4.120 0.003 0.000 0.295 221 V C 0.536 176.351 176.094 -0.465 0.000 1.029 221 V CA -0.606 61.567 62.300 -0.211 0.000 0.874 221 V CB 1.817 33.522 31.823 -0.197 0.000 0.985 221 V HN 0.859 nan 8.190 nan 0.000 0.438 222 A N 5.491 128.022 122.820 -0.481 0.000 2.354 222 A HA 0.576 4.897 4.320 0.003 0.000 0.281 222 A C 0.059 177.379 177.584 -0.441 0.000 1.174 222 A CA -0.404 51.201 52.037 -0.720 0.000 0.828 222 A CB 0.072 18.929 19.000 -0.238 0.000 1.099 222 A HN 0.922 nan 8.150 nan 0.000 0.516 223 M N 3.183 122.507 119.600 -0.460 0.000 2.338 223 M HA 0.042 4.523 4.480 0.003 0.000 0.360 223 M C 0.947 177.190 176.300 -0.094 0.000 1.547 223 M CA 0.878 56.050 55.300 -0.213 0.000 1.001 223 M CB -0.068 32.425 32.600 -0.178 0.000 2.008 223 M HN 0.732 nan 8.290 nan 0.000 0.464 224 K N 2.546 122.919 120.400 -0.045 0.000 2.155 224 K HA -0.027 4.294 4.320 0.003 0.000 0.203 224 K C 0.193 176.807 176.600 0.023 0.000 1.052 224 K CA 1.169 57.450 56.287 -0.009 0.000 0.948 224 K CB 0.120 32.623 32.500 0.004 0.000 0.728 224 K HN 0.799 nan 8.250 nan 0.000 0.448 225 E N 0.003 120.223 120.200 0.034 0.000 2.389 225 E HA -0.018 4.334 4.350 0.003 0.000 0.281 225 E C -1.912 174.725 176.600 0.062 0.000 1.072 225 E CA -0.393 56.039 56.400 0.053 0.000 0.845 225 E CB 1.337 31.068 29.700 0.051 0.000 1.239 225 E HN -0.125 nan 8.360 nan 0.000 0.434 226 D N 2.173 122.616 120.400 0.071 0.000 2.688 226 D HA 0.199 4.840 4.640 0.003 0.000 0.228 226 D C -1.218 175.124 176.300 0.070 0.000 1.116 226 D CA 0.419 54.466 54.000 0.078 0.000 1.023 226 D CB -0.229 40.624 40.800 0.089 0.000 1.100 226 D HN 0.424 nan 8.370 nan 0.000 0.487 227 S N 0.413 116.158 115.700 0.074 0.000 2.596 227 S HA 0.313 4.784 4.470 0.003 0.000 0.270 227 S C 1.034 175.696 174.600 0.103 0.000 1.155 227 S CA -0.876 57.367 58.200 0.072 0.000 0.827 227 S CB 0.865 64.100 63.200 0.058 0.000 1.130 227 S HN -0.079 nan 8.310 nan 0.000 0.467 228 I N 1.558 122.192 120.570 0.107 0.000 2.151 228 I HA -0.163 4.009 4.170 0.003 0.000 0.243 228 I C 2.644 178.891 176.117 0.216 0.000 1.080 228 I CA 2.065 63.469 61.300 0.174 0.000 1.339 228 I CB -1.349 36.705 38.000 0.091 0.000 1.039 228 I HN 1.031 nan 8.210 nan 0.000 0.409 229 E N 0.598 120.871 120.200 0.121 0.000 2.023 229 E HA -0.214 4.137 4.350 0.003 0.000 0.196 229 E C 2.327 178.996 176.600 0.116 0.000 1.003 229 E CA 1.657 58.122 56.400 0.108 0.000 0.809 229 E CB -0.410 29.326 29.700 0.060 0.000 0.755 229 E HN 0.482 nan 8.360 nan 0.000 0.449 230 G N 1.195 110.049 108.800 0.091 0.000 2.446 230 G HA2 -0.273 3.689 3.960 0.003 0.000 0.217 230 G HA3 -0.273 3.689 3.960 0.003 0.000 0.217 230 G C 1.619 176.568 174.900 0.082 0.000 1.168 230 G CA 1.135 46.279 45.100 0.073 0.000 0.771 230 G HN 0.291 nan 8.290 nan 0.000 0.551 231 I N -0.810 119.823 120.570 0.105 0.000 2.151 231 I HA -0.256 3.916 4.170 0.003 0.000 0.243 231 I C 2.465 178.554 176.117 -0.047 0.000 1.080 231 I CA 1.332 62.683 61.300 0.085 0.000 1.339 231 I CB -0.240 37.820 38.000 0.100 0.000 1.039 231 I HN 0.156 nan 8.210 nan 0.000 0.409 232 Y N 0.380 120.691 120.300 0.019 0.000 2.420 232 Y HA -0.149 4.403 4.550 0.003 0.000 0.292 232 Y C 2.262 178.148 175.900 -0.025 0.000 1.119 232 Y CA 0.898 58.979 58.100 -0.032 0.000 1.229 232 Y CB -0.237 38.202 38.460 -0.036 0.000 1.026 232 Y HN 0.162 nan 8.280 nan 0.000 0.554 233 D N -0.868 119.590 120.400 0.097 0.000 2.117 233 D HA -0.131 4.510 4.640 0.003 0.000 0.198 233 D C 2.023 178.333 176.300 0.017 0.000 0.982 233 D CA 1.773 55.803 54.000 0.049 0.000 0.828 233 D CB -0.359 40.467 40.800 0.045 0.000 0.967 233 D HN 0.251 nan 8.370 nan 0.000 0.464 234 T N 1.264 115.835 114.554 0.027 0.000 2.777 234 T HA -0.110 4.242 4.350 0.003 0.000 0.266 234 T C 1.975 176.703 174.700 0.048 0.000 1.040 234 T CA 0.363 62.490 62.100 0.044 0.000 1.141 234 T CB -0.298 68.624 68.868 0.089 0.000 0.868 234 T HN 0.023 nan 8.240 nan 0.000 0.444 235 L N 1.659 122.833 121.223 -0.081 0.000 2.012 235 L HA -0.059 4.283 4.340 0.003 0.000 0.210 235 L C 2.404 179.183 176.870 -0.150 0.000 1.073 235 L CA 1.885 56.513 54.840 -0.354 0.000 0.748 235 L CB -0.485 41.134 42.059 -0.734 0.000 0.891 235 L HN 0.092 nan 8.230 nan 0.000 0.431 236 K N -0.672 119.680 120.400 -0.079 0.000 2.097 236 K HA -0.257 4.065 4.320 0.003 0.000 0.206 236 K C 2.136 178.718 176.600 -0.031 0.000 1.049 236 K CA 1.823 58.094 56.287 -0.026 0.000 0.933 236 K CB -0.191 32.313 32.500 0.007 0.000 0.717 236 K HN 0.545 nan 8.250 nan 0.000 0.442 237 E N 0.046 120.221 120.200 -0.042 0.000 2.072 237 E HA -0.167 4.184 4.350 0.003 0.000 0.191 237 E C 1.969 178.504 176.600 -0.108 0.000 0.985 237 E CA 1.249 57.609 56.400 -0.067 0.000 0.801 237 E CB -0.004 29.657 29.700 -0.065 0.000 0.750 237 E HN 0.432 nan 8.360 nan 0.000 0.452 238 C N 0.485 119.721 119.300 -0.107 0.000 2.425 238 C HA -0.063 4.399 4.460 0.003 0.000 0.277 238 C C 2.832 177.778 174.990 -0.073 0.000 1.280 238 C CA 0.904 59.810 59.018 -0.186 0.000 1.744 238 C CB -1.003 26.599 27.740 -0.229 0.000 1.989 238 C HN 0.561 nan 8.230 nan 0.000 0.491 239 A N 0.179 122.998 122.820 -0.001 0.000 1.930 239 A HA -0.060 4.261 4.320 0.003 0.000 0.217 239 A C 2.106 179.695 177.584 0.007 0.000 1.175 239 A CA 1.347 53.415 52.037 0.052 0.000 0.627 239 A CB -0.506 18.536 19.000 0.070 0.000 0.815 239 A HN 0.609 nan 8.150 nan 0.000 0.443 240 L N -0.690 120.515 121.223 -0.030 0.000 2.072 240 L HA -0.120 4.222 4.340 0.003 0.000 0.205 240 L C 2.464 179.277 176.870 -0.093 0.000 1.079 240 L CA 1.047 55.862 54.840 -0.041 0.000 0.752 240 L CB -0.476 41.561 42.059 -0.038 0.000 0.906 240 L HN 0.351 nan 8.230 nan 0.000 0.436 241 I N -0.756 119.702 120.570 -0.187 0.000 2.163 241 I HA -0.347 3.824 4.170 0.003 0.000 0.243 241 I C 2.693 178.695 176.117 -0.192 0.000 1.085 241 I CA 1.641 62.729 61.300 -0.354 0.000 1.347 241 I CB -0.274 37.396 38.000 -0.550 0.000 1.044 241 I HN 0.192 nan 8.210 nan 0.000 0.408 242 S N 0.281 115.943 115.700 -0.062 0.000 2.555 242 S HA -0.158 4.313 4.470 0.003 0.000 0.230 242 S C 1.941 176.564 174.600 0.039 0.000 0.978 242 S CA 0.970 59.208 58.200 0.063 0.000 0.934 242 S CB -0.236 63.088 63.200 0.206 0.000 0.766 242 S HN 0.382 nan 8.310 nan 0.000 0.533 243 K N 0.858 121.259 120.400 0.002 0.000 2.217 243 K HA -0.009 4.312 4.320 0.003 0.000 0.202 243 K C 0.846 177.451 176.600 0.008 0.000 1.051 243 K CA 1.584 57.867 56.287 -0.006 0.000 0.952 243 K CB -0.131 32.362 32.500 -0.010 0.000 0.736 243 K HN 0.438 nan 8.250 nan 0.000 0.453 244 T N -1.232 113.336 114.554 0.023 0.000 3.308 244 T HA 0.622 4.973 4.350 0.003 0.000 0.270 244 T C -0.286 174.481 174.700 0.112 0.000 0.992 244 T CA -0.250 61.887 62.100 0.062 0.000 0.931 244 T CB 0.221 69.143 68.868 0.090 0.000 1.142 244 T HN 0.380 nan 8.240 nan 0.000 0.525 245 A N -0.549 122.340 122.820 0.116 0.000 2.435 245 A HA 0.404 4.725 4.320 0.003 0.000 0.686 245 A C 0.624 178.377 177.584 0.281 0.000 0.139 245 A CA 0.053 52.201 52.037 0.185 0.000 0.030 245 A CB -1.458 17.662 19.000 0.199 0.000 3.973 245 A HN 2.605 nan 8.150 nan 0.000 0.548 246 G N 0.681 109.661 108.800 0.300 0.000 3.101 246 G HA2 0.630 4.592 3.960 0.003 0.000 0.672 246 G HA3 0.630 4.592 3.960 0.003 0.000 0.672 246 G C 0.526 175.653 174.900 0.378 0.000 1.331 246 G CA 0.576 45.918 45.100 0.403 0.000 0.925 246 G HN 2.729 nan 8.290 nan 0.000 0.596 247 G N -0.318 108.677 108.800 0.326 0.000 2.537 247 G HA2 0.693 4.654 3.960 0.003 0.000 0.273 247 G HA3 0.693 4.654 3.960 0.003 0.000 0.273 247 G C 0.016 175.112 174.900 0.327 0.000 1.189 247 G CA -0.767 44.518 45.100 0.310 0.000 0.881 247 G HN 0.925 nan 8.290 nan 0.000 0.535 248 I N 0.341 121.084 120.570 0.289 0.000 2.465 248 I HA 0.444 4.616 4.170 0.003 0.000 0.291 248 I C 0.495 176.726 176.117 0.189 0.000 1.014 248 I CA -0.786 60.609 61.300 0.159 0.000 1.093 248 I CB 2.398 40.303 38.000 -0.159 0.000 1.267 248 I HN 0.562 nan 8.210 nan 0.000 0.431 249 G N 6.230 115.112 108.800 0.137 0.000 2.370 249 G HA2 0.602 4.564 3.960 0.003 0.000 0.317 249 G HA3 0.602 4.564 3.960 0.003 0.000 0.317 249 G C -1.423 173.504 174.900 0.044 0.000 1.162 249 G CA -0.337 44.873 45.100 0.183 0.000 0.922 249 G HN 0.411 nan 8.290 nan 0.000 0.454 250 L N 4.054 125.311 121.223 0.057 0.000 2.325 250 L HA 0.511 4.853 4.340 0.003 0.000 0.281 250 L C -0.027 176.759 176.870 -0.139 0.000 1.004 250 L CA -0.946 53.804 54.840 -0.150 0.000 0.823 250 L CB 1.173 43.071 42.059 -0.270 0.000 1.236 250 L HN 0.721 nan 8.230 nan 0.000 0.415 251 H N 5.382 124.293 119.070 -0.264 0.000 2.489 251 H HA 0.426 4.983 4.556 0.003 0.000 0.322 251 H C -0.036 174.989 175.328 -0.504 0.000 1.091 251 H CA -0.784 54.999 56.048 -0.441 0.000 1.291 251 H CB 1.489 30.916 29.762 -0.558 0.000 1.436 251 H HN 0.842 nan 8.280 nan 0.000 0.480 252 I N 0.554 120.816 120.570 -0.514 0.000 3.658 252 I HA 0.123 4.295 4.170 0.003 0.000 0.328 252 I C 0.107 176.036 176.117 -0.314 0.000 1.567 252 I CA -0.778 60.293 61.300 -0.381 0.000 1.078 252 I CB -0.067 37.712 38.000 -0.368 0.000 1.267 252 I HN 0.478 nan 8.210 nan 0.000 0.495 253 H N 2.260 121.308 119.070 -0.037 0.000 2.521 253 H HA -0.010 4.547 4.556 0.003 0.000 0.286 253 H C 1.094 176.571 175.328 0.250 0.000 1.034 253 H CA 1.203 57.268 56.048 0.028 0.000 1.278 253 H CB -0.318 29.504 29.762 0.101 0.000 1.386 253 H HN 0.641 nan 8.280 nan 0.000 0.567 254 N N 1.010 119.872 118.700 0.269 0.000 2.336 254 N HA -0.026 4.716 4.740 0.003 0.000 0.189 254 N C 0.273 175.909 175.510 0.209 0.000 1.113 254 N CA 0.008 53.213 53.050 0.259 0.000 0.858 254 N CB 0.213 38.819 38.487 0.198 0.000 0.970 254 N HN 0.079 nan 8.380 nan 0.000 0.471 255 I N 2.866 123.551 120.570 0.191 0.000 2.371 255 I HA 0.116 4.288 4.170 0.003 0.000 0.290 255 I C 0.978 177.268 176.117 0.288 0.000 1.028 255 I CA -1.002 60.400 61.300 0.170 0.000 1.345 255 I CB 0.807 38.853 38.000 0.076 0.000 1.407 255 I HN 0.210 nan 8.210 nan 0.000 0.501 256 R N 4.953 125.572 120.500 0.199 0.000 2.679 256 R HA 0.286 4.628 4.340 0.003 0.000 0.268 256 R C 0.124 176.536 176.300 0.187 0.000 1.044 256 R CA -0.372 55.831 56.100 0.171 0.000 1.105 256 R CB 0.349 30.717 30.300 0.114 0.000 0.989 256 R HN 0.665 nan 8.270 nan 0.000 0.447 257 S N 1.742 117.521 115.700 0.132 0.000 2.681 257 S HA 0.167 4.639 4.470 0.003 0.000 0.270 257 S C -0.127 174.546 174.600 0.122 0.000 1.209 257 S CA -0.851 57.444 58.200 0.159 0.000 0.988 257 S CB 1.062 64.282 63.200 0.034 0.000 1.006 257 S HN 0.653 nan 8.310 nan 0.000 0.558 258 T N 1.303 115.933 114.554 0.127 0.000 2.905 258 T HA 0.431 4.783 4.350 0.003 0.000 0.299 258 T C 1.499 176.247 174.700 0.081 0.000 1.024 258 T CA 1.018 63.179 62.100 0.101 0.000 1.151 258 T CB -0.264 68.663 68.868 0.099 0.000 0.987 258 T HN 1.579 nan 8.240 nan 0.000 0.535 259 G N 2.943 111.788 108.800 0.076 0.000 2.199 259 G HA2 -0.281 3.681 3.960 0.003 0.000 0.254 259 G HA3 -0.281 3.681 3.960 0.003 0.000 0.254 259 G C 0.436 175.388 174.900 0.085 0.000 0.982 259 G CA 0.085 45.227 45.100 0.071 0.000 0.632 259 G HN 0.804 nan 8.290 nan 0.000 0.529 260 S N -0.273 115.481 115.700 0.091 0.000 2.585 260 S HA 0.449 4.921 4.470 0.003 0.000 0.273 260 S C 0.019 174.710 174.600 0.151 0.000 1.339 260 S CA -0.372 57.894 58.200 0.110 0.000 1.028 260 S CB 0.955 64.212 63.200 0.095 0.000 0.906 260 S HN 0.471 nan 8.310 nan 0.000 0.528 261 Y N 1.756 122.070 120.300 0.023 0.000 2.359 261 Y HA 0.401 4.953 4.550 0.003 0.000 0.330 261 Y C -0.412 175.503 175.900 0.026 0.000 1.143 261 Y CA -0.382 57.731 58.100 0.021 0.000 1.318 261 Y CB 0.322 38.790 38.460 0.013 0.000 1.234 261 Y HN 0.450 nan 8.280 nan 0.000 0.522 262 I N 6.527 126.808 120.570 -0.481 0.000 2.355 262 I HA 0.297 4.469 4.170 0.003 0.000 0.288 262 I C 0.655 176.271 176.117 -0.835 0.000 0.999 262 I CA -0.162 60.856 61.300 -0.470 0.000 1.163 262 I CB 1.768 39.642 38.000 -0.212 0.000 1.316 262 I HN 0.845 nan 8.210 nan 0.000 0.454 263 A N 4.685 127.116 122.820 -0.648 0.000 2.016 263 A HA 0.041 4.362 4.320 0.003 0.000 0.217 263 A C 2.151 179.601 177.584 -0.224 0.000 1.162 263 A CA 1.472 53.218 52.037 -0.484 0.000 0.662 263 A CB -0.631 18.289 19.000 -0.134 0.000 0.812 263 A HN 0.841 nan 8.150 nan 0.000 0.450 264 G N -0.664 108.034 108.800 -0.169 0.000 2.421 264 G HA2 -0.048 3.914 3.960 0.003 0.000 0.217 264 G HA3 -0.048 3.914 3.960 0.003 0.000 0.217 264 G C 1.445 176.301 174.900 -0.074 0.000 1.143 264 G CA 1.833 46.881 45.100 -0.086 0.000 0.784 264 G HN 0.763 nan 8.290 nan 0.000 0.541 265 T N -2.981 111.510 114.554 -0.104 0.000 3.040 265 T HA 0.179 4.531 4.350 0.003 0.000 0.266 265 T C 0.825 175.488 174.700 -0.061 0.000 1.005 265 T CA 0.477 62.538 62.100 -0.066 0.000 0.906 265 T CB -0.412 68.421 68.868 -0.058 0.000 1.082 265 T HN 0.333 nan 8.240 nan 0.000 0.531 266 N N 0.816 119.448 118.700 -0.113 0.000 2.699 266 N HA -0.151 4.591 4.740 0.003 0.000 0.256 266 N C 0.357 175.887 175.510 0.034 0.000 0.993 266 N CA 0.539 53.576 53.050 -0.021 0.000 0.759 266 N CB -1.173 37.380 38.487 0.109 0.000 0.906 266 N HN 0.784 nan 8.380 nan 0.000 0.541 267 G N -0.959 107.800 108.800 -0.069 0.000 3.262 267 G HA2 0.657 4.619 3.960 0.003 0.000 0.229 267 G HA3 0.657 4.619 3.960 0.003 0.000 0.229 267 G C -1.148 173.774 174.900 0.037 0.000 1.280 267 G CA -0.082 45.024 45.100 0.010 0.000 0.951 267 G HN 0.183 nan 8.290 nan 0.000 0.589 268 T N 0.005 114.587 114.554 0.046 0.000 2.921 268 T HA 0.526 4.878 4.350 0.003 0.000 0.297 268 T C -0.112 174.619 174.700 0.052 0.000 1.013 268 T CA -0.207 61.937 62.100 0.073 0.000 0.990 268 T CB 1.467 70.388 68.868 0.088 0.000 1.023 268 T HN 0.628 nan 8.240 nan 0.000 0.447 269 S N 1.967 117.703 115.700 0.059 0.000 2.572 269 S HA 0.154 4.625 4.470 0.003 0.000 0.279 269 S C 0.976 175.619 174.600 0.070 0.000 1.341 269 S CA -0.140 58.098 58.200 0.063 0.000 1.043 269 S CB 0.116 63.361 63.200 0.075 0.000 0.887 269 S HN 0.711 nan 8.310 nan 0.000 0.516 270 N N 2.125 120.868 118.700 0.071 0.000 2.280 270 N HA 0.310 5.051 4.740 0.003 0.000 0.192 270 N C 0.718 176.280 175.510 0.087 0.000 1.109 270 N CA 0.140 53.233 53.050 0.072 0.000 0.855 270 N CB 0.290 38.815 38.487 0.063 0.000 0.974 270 N HN 0.884 nan 8.380 nan 0.000 0.482 271 G N 0.834 109.694 108.800 0.101 0.000 2.632 271 G HA2 -0.287 3.674 3.960 0.003 0.000 0.224 271 G HA3 -0.287 3.674 3.960 0.003 0.000 0.224 271 G C 0.384 175.355 174.900 0.118 0.000 1.341 271 G CA -0.551 44.626 45.100 0.128 0.000 0.880 271 G HN 0.094 nan 8.290 nan 0.000 0.566 272 L N 0.291 121.589 121.223 0.125 0.000 2.179 272 L HA 0.052 4.394 4.340 0.003 0.000 0.208 272 L C 2.997 179.915 176.870 0.081 0.000 1.096 272 L CA 0.651 55.535 54.840 0.073 0.000 0.779 272 L CB -0.413 41.647 42.059 0.002 0.000 0.922 272 L HN 0.529 nan 8.230 nan 0.000 0.443 273 I N 0.357 120.982 120.570 0.091 0.000 2.202 273 I HA -0.132 4.040 4.170 0.003 0.000 0.242 273 I C -0.045 176.111 176.117 0.065 0.000 1.091 273 I CA 1.458 62.802 61.300 0.073 0.000 1.368 273 I CB -2.358 35.681 38.000 0.065 0.000 1.058 273 I HN 0.133 nan 8.210 nan 0.000 0.410 274 P HA -0.177 nan 4.420 nan 0.000 0.216 274 P C 2.163 179.516 177.300 0.088 0.000 1.150 274 P CA 1.483 64.624 63.100 0.069 0.000 0.837 274 P CB -0.085 31.656 31.700 0.069 0.000 0.786 275 M N -1.267 118.397 119.600 0.107 0.000 2.132 275 M HA -0.136 4.345 4.480 0.003 0.000 0.263 275 M C 1.470 177.912 176.300 0.236 0.000 1.065 275 M CA 1.808 57.201 55.300 0.155 0.000 1.122 275 M CB -0.452 32.234 32.600 0.144 0.000 1.365 275 M HN -0.178 nan 8.290 nan 0.000 0.411 276 I N 0.652 121.315 120.570 0.155 0.000 2.194 276 I HA -0.302 3.869 4.170 0.003 0.000 0.246 276 I C 2.411 178.619 176.117 0.152 0.000 1.093 276 I CA 1.564 62.950 61.300 0.143 0.000 1.355 276 I CB -1.387 36.644 38.000 0.051 0.000 1.046 276 I HN 0.348 nan 8.210 nan 0.000 0.413 277 R N -0.204 120.351 120.500 0.092 0.000 2.120 277 R HA -0.100 4.241 4.340 0.003 0.000 0.234 277 R C 2.349 178.679 176.300 0.051 0.000 1.123 277 R CA 1.023 57.152 56.100 0.048 0.000 0.975 277 R CB -0.237 30.080 30.300 0.029 0.000 0.866 277 R HN 0.228 nan 8.270 nan 0.000 0.446 278 V N 0.321 120.275 119.914 0.066 0.000 2.295 278 V HA -0.249 3.872 4.120 0.003 0.000 0.246 278 V C 1.873 177.923 176.094 -0.074 0.000 1.049 278 V CA 1.804 64.085 62.300 -0.031 0.000 1.024 278 V CB -0.483 31.268 31.823 -0.120 0.000 0.648 278 V HN 0.195 nan 8.190 nan 0.000 0.447 279 F N 0.574 120.522 119.950 -0.003 0.000 2.171 279 F HA -0.156 4.373 4.527 0.003 0.000 0.300 279 F C 2.309 178.119 175.800 0.017 0.000 1.090 279 F CA 2.011 60.059 58.000 0.081 0.000 1.293 279 F CB -0.557 38.536 39.000 0.155 0.000 1.013 279 F HN 0.218 nan 8.300 nan 0.000 0.486 280 N N 0.238 119.004 118.700 0.111 0.000 2.084 280 N HA -0.228 4.513 4.740 0.003 0.000 0.190 280 N C 1.868 177.345 175.510 -0.055 0.000 1.030 280 N CA 1.353 54.378 53.050 -0.042 0.000 0.849 280 N CB -0.252 38.205 38.487 -0.050 0.000 1.012 280 N HN -0.018 nan 8.380 nan 0.000 0.423 281 N N -0.461 118.227 118.700 -0.021 0.000 2.166 281 N HA -0.101 4.641 4.740 0.003 0.000 0.186 281 N C 1.268 176.791 175.510 0.023 0.000 1.019 281 N CA 1.316 54.359 53.050 -0.011 0.000 0.856 281 N CB -0.497 37.979 38.487 -0.019 0.000 0.993 281 N HN 0.280 nan 8.380 nan 0.000 0.426 282 T N 0.525 115.089 114.554 0.017 0.000 2.821 282 T HA 0.001 4.352 4.350 0.003 0.000 0.267 282 T C 1.812 176.580 174.700 0.113 0.000 1.046 282 T CA 1.215 63.370 62.100 0.092 0.000 1.139 282 T CB -0.300 68.591 68.868 0.038 0.000 0.871 282 T HN 0.380 nan 8.240 nan 0.000 0.454 283 A N 1.680 124.482 122.820 -0.030 0.000 1.933 283 A HA -0.128 4.193 4.320 0.003 0.000 0.218 283 A C 2.368 179.896 177.584 -0.093 0.000 1.175 283 A CA 1.356 53.264 52.037 -0.216 0.000 0.628 283 A CB -0.400 18.140 19.000 -0.768 0.000 0.814 283 A HN 0.418 nan 8.150 nan 0.000 0.444 284 R N -2.318 118.152 120.500 -0.051 0.000 2.073 284 R HA -0.089 4.252 4.340 0.003 0.000 0.229 284 R C 2.201 178.528 176.300 0.044 0.000 1.120 284 R CA 1.464 57.557 56.100 -0.011 0.000 0.967 284 R CB -0.565 29.732 30.300 -0.005 0.000 0.862 284 R HN 0.664 nan 8.270 nan 0.000 0.436 285 Y N 1.952 122.235 120.300 -0.029 0.000 2.097 285 Y HA -0.131 4.421 4.550 0.002 0.000 0.282 285 Y C 0.555 176.452 175.900 -0.004 0.000 1.152 285 Y CA 0.692 58.782 58.100 -0.016 0.000 1.136 285 Y CB -0.084 38.368 38.460 -0.013 0.000 0.975 285 Y HN -0.294 nan 8.280 nan 0.000 0.498 286 V N 3.922 123.743 119.914 -0.154 0.000 2.385 286 V HA 0.173 4.294 4.120 0.003 0.000 0.269 286 V C -0.918 175.107 176.094 -0.116 0.000 1.043 286 V CA -0.216 61.946 62.300 -0.231 0.000 0.906 286 V CB 0.666 32.454 31.823 -0.059 0.000 0.995 286 V HN 0.376 nan 8.190 nan 0.000 0.467 287 D N 3.679 123.994 120.400 -0.143 0.000 2.634 287 D HA 0.189 4.830 4.640 0.003 0.000 0.318 287 D C 0.401 176.661 176.300 -0.066 0.000 1.226 287 D CA -0.826 53.127 54.000 -0.079 0.000 0.899 287 D CB 0.694 41.445 40.800 -0.081 0.000 1.025 287 D HN 0.537 nan 8.370 nan 0.000 0.501 288 Q N 0.345 120.124 119.800 -0.036 0.000 2.461 288 Q HA -0.229 4.112 4.340 0.003 0.000 0.273 288 Q C 0.841 176.810 176.000 -0.052 0.000 1.163 288 Q CA 1.051 56.840 55.803 -0.023 0.000 0.929 288 Q CB -1.400 27.328 28.738 -0.016 0.000 1.334 288 Q HN 0.977 nan 8.270 nan 0.000 0.499 289 G N -2.949 105.811 108.800 -0.067 0.000 2.175 289 G HA2 0.154 4.116 3.960 0.003 0.000 0.182 289 G HA3 0.154 4.116 3.960 0.003 0.000 0.182 289 G C 0.487 175.338 174.900 -0.082 0.000 1.003 289 G CA 0.151 45.209 45.100 -0.068 0.000 0.666 289 G HN 1.505 nan 8.290 nan 0.000 0.506 295 G N 0.363 109.159 108.800 -0.008 0.000 2.527 295 G HA2 0.581 4.543 3.960 0.003 0.000 0.248 295 G HA3 0.581 4.543 3.960 0.003 0.000 0.248 295 G C -0.687 174.188 174.900 -0.042 0.000 1.231 295 G CA 0.015 45.126 45.100 0.018 0.000 0.838 295 G HN 0.698 nan 8.290 nan 0.000 0.570 296 A N 1.047 123.939 122.820 0.119 0.000 2.357 296 A HA 0.753 5.075 4.320 0.003 0.000 0.295 296 A C -0.829 177.009 177.584 0.423 0.000 1.121 296 A CA -0.685 51.477 52.037 0.209 0.000 0.742 296 A CB 0.696 19.877 19.000 0.302 0.000 1.181 296 A HN 0.611 nan 8.150 nan 0.000 0.454 297 F N 1.697 121.797 119.950 0.250 0.000 2.532 297 F HA 0.699 5.227 4.527 0.002 0.000 0.321 297 F C 0.710 176.664 175.800 0.256 0.000 1.089 297 F CA -1.150 56.976 58.000 0.210 0.000 0.926 297 F CB 2.316 41.398 39.000 0.137 0.000 1.168 297 F HN 0.657 nan 8.300 nan 0.000 0.459 298 A N 3.929 127.011 122.820 0.436 0.000 2.309 298 A HA 0.751 5.073 4.320 0.003 0.000 0.298 298 A C -0.864 176.839 177.584 0.198 0.000 1.165 298 A CA -0.562 51.651 52.037 0.294 0.000 0.821 298 A CB 0.602 19.798 19.000 0.328 0.000 1.102 298 A HN 0.798 nan 8.150 nan 0.000 0.500 299 L N 2.242 123.496 121.223 0.052 0.000 2.307 299 L HA 0.449 4.790 4.340 0.003 0.000 0.284 299 L C -1.195 175.668 176.870 -0.012 0.000 1.023 299 L CA -0.502 54.379 54.840 0.069 0.000 0.810 299 L CB 1.193 43.338 42.059 0.143 0.000 1.231 299 L HN 0.702 nan 8.230 nan 0.000 0.423 300 Y N 3.769 124.047 120.300 -0.036 0.000 2.377 300 Y HA 0.655 5.206 4.550 0.002 0.000 0.339 300 Y C -0.194 175.533 175.900 -0.288 0.000 1.011 300 Y CA -0.513 57.539 58.100 -0.080 0.000 1.093 300 Y CB 1.922 40.269 38.460 -0.189 0.000 1.201 300 Y HN 0.346 nan 8.280 nan 0.000 0.455 301 L N 3.241 124.417 121.223 -0.080 0.000 2.526 301 L HA 0.341 4.682 4.340 0.003 0.000 0.263 301 L C -1.010 175.832 176.870 -0.045 0.000 0.943 301 L CA -0.676 54.035 54.840 -0.215 0.000 0.859 301 L CB 2.175 43.582 42.059 -1.086 0.000 1.313 301 L HN 0.703 nan 8.230 nan 0.000 0.406 302 E N 4.894 125.048 120.200 -0.077 0.000 2.373 302 E HA 0.113 4.465 4.350 0.003 0.000 0.267 302 E C -1.777 174.476 176.600 -0.579 0.000 1.032 302 E CA -1.477 54.687 56.400 -0.392 0.000 0.889 302 E CB 0.934 30.259 29.700 -0.626 0.000 0.984 302 E HN 0.350 nan 8.360 nan 0.000 0.425 303 P HA -0.065 nan 4.420 nan 0.000 0.253 303 P C 0.537 178.000 177.300 0.272 0.000 1.260 303 P CA 0.456 63.419 63.100 -0.229 0.000 0.800 303 P CB -0.116 31.194 31.700 -0.651 0.000 1.162 304 W N -1.648 119.963 121.300 0.520 0.000 2.770 304 W HA 0.115 4.777 4.660 0.002 0.000 0.256 304 W C 0.501 177.191 176.519 0.284 0.000 1.291 304 W CA -0.328 57.253 57.345 0.393 0.000 1.396 304 W CB -1.717 28.025 29.460 0.470 0.000 1.114 304 W HN 0.015 nan 8.180 nan 0.000 0.637 305 H N 1.841 120.830 119.070 -0.136 0.000 3.001 305 H HA 0.152 4.710 4.556 0.003 0.000 0.334 305 H C 1.250 176.652 175.328 0.122 0.000 1.034 305 H CA 1.215 57.248 56.048 -0.025 0.000 1.420 305 H CB 1.783 31.347 29.762 -0.331 0.000 1.405 305 H HN 0.091 nan 8.280 nan 0.000 0.593 306 A N 4.205 126.991 122.820 -0.058 0.000 2.119 306 A HA -0.099 4.222 4.320 0.003 0.000 0.217 306 A C 1.370 179.090 177.584 0.227 0.000 1.153 306 A CA 1.079 53.173 52.037 0.096 0.000 0.692 306 A CB 0.142 19.150 19.000 0.013 0.000 0.799 306 A HN 0.717 nan 8.150 nan 0.000 0.458 307 D N -0.676 119.951 120.400 0.380 0.000 2.336 307 D HA 0.081 4.723 4.640 0.003 0.000 0.228 307 D C 1.190 177.660 176.300 0.283 0.000 1.120 307 D CA -0.094 54.099 54.000 0.323 0.000 0.839 307 D CB 0.249 41.235 40.800 0.309 0.000 0.932 307 D HN 0.421 nan 8.370 nan 0.000 0.509 308 I N -0.325 120.393 120.570 0.248 0.000 2.454 308 I HA -0.205 3.966 4.170 0.003 0.000 0.254 308 I C 1.563 177.754 176.117 0.124 0.000 1.156 308 I CA 1.172 62.541 61.300 0.115 0.000 1.433 308 I CB -0.152 37.843 38.000 -0.008 0.000 1.082 308 I HN -0.140 nan 8.210 nan 0.000 0.432 309 F N 0.421 120.460 119.950 0.148 0.000 2.259 309 F HA -0.159 4.369 4.527 0.002 0.000 0.298 309 F C 2.184 178.040 175.800 0.094 0.000 1.088 309 F CA 1.365 59.436 58.000 0.119 0.000 1.358 309 F CB -0.234 38.835 39.000 0.116 0.000 1.040 309 F HN 0.121 nan 8.300 nan 0.000 0.505 310 D N -0.881 119.684 120.400 0.275 0.000 2.216 310 D HA -0.116 4.526 4.640 0.003 0.000 0.208 310 D C 1.988 178.353 176.300 0.108 0.000 0.960 310 D CA 0.580 54.678 54.000 0.164 0.000 0.861 310 D CB -0.534 40.355 40.800 0.148 0.000 0.985 310 D HN 0.164 nan 8.370 nan 0.000 0.493 311 F N 2.527 122.468 119.950 -0.015 0.000 2.065 311 F HA -0.228 4.300 4.527 0.002 0.000 0.298 311 F C 2.140 177.864 175.800 -0.127 0.000 1.112 311 F CA 1.572 59.519 58.000 -0.089 0.000 1.212 311 F CB -0.468 38.461 39.000 -0.119 0.000 0.975 311 F HN -0.043 nan 8.300 nan 0.000 0.476 312 I N -2.094 118.425 120.570 -0.086 0.000 2.800 312 I HA -0.172 4.000 4.170 0.003 0.000 0.266 312 I C 0.876 176.848 176.117 -0.242 0.000 1.249 312 I CA 1.671 62.842 61.300 -0.215 0.000 1.458 312 I CB -0.672 37.269 38.000 -0.097 0.000 1.093 312 I HN 0.045 nan 8.210 nan 0.000 0.466 313 D N 0.473 120.764 120.400 -0.183 0.000 2.363 313 D HA 0.201 4.843 4.640 0.003 0.000 0.214 313 D C 1.711 177.888 176.300 -0.205 0.000 1.093 313 D CA 0.128 54.041 54.000 -0.144 0.000 0.837 313 D CB 0.357 41.133 40.800 -0.040 0.000 0.948 313 D HN 0.351 nan 8.370 nan 0.000 0.507 314 I N 0.431 120.829 120.570 -0.287 0.000 2.493 314 I HA -0.125 4.047 4.170 0.003 0.000 0.254 314 I C 1.832 177.777 176.117 -0.287 0.000 1.160 314 I CA 1.078 62.206 61.300 -0.287 0.000 1.445 314 I CB 0.241 38.005 38.000 -0.392 0.000 1.086 314 I HN -0.149 nan 8.210 nan 0.000 0.433 315 R N 0.060 120.372 120.500 -0.312 0.000 2.317 315 R HA 0.108 4.449 4.340 0.003 0.000 0.208 315 R C 0.363 176.515 176.300 -0.247 0.000 0.914 315 R CA -0.094 55.833 56.100 -0.290 0.000 1.060 315 R CB 0.053 30.167 30.300 -0.309 0.000 1.015 315 R HN 0.217 nan 8.270 nan 0.000 0.498 316 K N 1.178 121.417 120.400 -0.268 0.000 2.414 316 K HA -0.052 4.270 4.320 0.003 0.000 0.272 316 K C 0.560 176.931 176.600 -0.383 0.000 0.993 316 K CA 0.249 56.317 56.287 -0.364 0.000 0.964 316 K CB 0.500 32.716 32.500 -0.473 0.000 0.925 316 K HN 0.154 nan 8.250 nan 0.000 0.487 317 N N 1.531 119.981 118.700 -0.418 0.000 2.353 317 N HA -0.067 4.674 4.740 0.003 0.000 0.185 317 N C -0.121 175.303 175.510 -0.143 0.000 1.098 317 N CA 0.053 52.977 53.050 -0.210 0.000 0.872 317 N CB 0.345 38.779 38.487 -0.089 0.000 0.970 317 N HN 0.538 nan 8.380 nan 0.000 0.467 318 H N -2.290 116.762 119.070 -0.030 0.000 3.160 318 H HA 0.566 5.123 4.556 0.002 0.000 0.297 318 H C 0.288 175.604 175.328 -0.019 0.000 1.605 318 H CA -0.741 55.294 56.048 -0.021 0.000 1.418 318 H CB -0.274 29.479 29.762 -0.014 0.000 1.846 318 H HN -0.114 nan 8.280 nan 0.000 0.754 319 G N -0.098 108.841 108.800 0.231 0.000 2.334 319 G HA2 0.372 4.333 3.960 0.003 0.000 0.261 319 G HA3 0.372 4.333 3.960 0.003 0.000 0.261 319 G C 0.214 175.154 174.900 0.068 0.000 1.257 319 G CA 0.201 45.364 45.100 0.105 0.000 0.935 319 G HN 0.757 nan 8.290 nan 0.000 0.480 320 K N 0.806 121.222 120.400 0.027 0.000 1.705 320 K HA -0.078 4.244 4.320 0.003 0.000 0.115 320 K C 1.115 177.716 176.600 0.002 0.000 2.452 320 K CA 0.877 57.175 56.287 0.018 0.000 1.135 320 K CB -0.807 31.707 32.500 0.023 0.000 2.729 320 K HN 0.481 nan 8.250 nan 0.000 0.376 321 E N -0.119 120.072 120.200 -0.015 0.000 4.524 321 E HA -0.293 4.058 4.350 0.003 0.000 0.156 321 E C 0.389 176.976 176.600 -0.023 0.000 1.022 321 E CA 1.963 58.348 56.400 -0.025 0.000 2.575 321 E CB -1.291 28.399 29.700 -0.016 0.000 1.632 321 E HN 0.575 nan 8.360 nan 0.000 0.569 322 E N 0.590 120.784 120.200 -0.010 0.000 2.489 322 E HA 0.056 4.407 4.350 0.003 0.000 0.193 322 E C 1.595 178.195 176.600 -0.001 0.000 1.057 322 E CA 0.662 57.060 56.400 -0.004 0.000 0.866 322 E CB 0.089 29.791 29.700 0.004 0.000 0.916 322 E HN 0.256 nan 8.360 nan 0.000 0.500 323 I N 1.121 121.687 120.570 -0.007 0.000 4.018 323 I HA 0.150 4.321 4.170 0.003 0.000 0.337 323 I C -0.048 176.048 176.117 -0.034 0.000 1.327 323 I CA -0.209 61.089 61.300 -0.004 0.000 1.100 323 I CB 0.238 38.246 38.000 0.013 0.000 1.025 323 I HN -0.008 nan 8.210 nan 0.000 0.396 324 R N 0.882 121.348 120.500 -0.057 0.000 2.711 324 R HA 0.822 5.164 4.340 0.003 0.000 0.284 324 R C -0.542 175.695 176.300 -0.105 0.000 0.968 324 R CA -0.646 55.393 56.100 -0.101 0.000 0.924 324 R CB 1.800 32.031 30.300 -0.115 0.000 1.162 324 R HN -0.061 nan 8.270 nan 0.000 0.465 325 A N 2.523 125.253 122.820 -0.151 0.000 2.943 325 A HA 0.285 4.606 4.320 0.003 0.000 0.327 325 A C 0.470 177.920 177.584 -0.225 0.000 1.141 325 A CA -0.656 51.288 52.037 -0.154 0.000 0.773 325 A CB 0.373 19.293 19.000 -0.134 0.000 1.143 325 A HN 0.715 nan 8.150 nan 0.000 0.463 326 R N 0.520 120.897 120.500 -0.206 0.000 2.323 326 R HA 0.015 4.357 4.340 0.003 0.000 0.198 326 R C -0.401 175.723 176.300 -0.292 0.000 0.988 326 R CA 0.568 56.518 56.100 -0.249 0.000 1.041 326 R CB 0.292 30.483 30.300 -0.182 0.000 0.926 326 R HN 0.554 nan 8.270 nan 0.000 0.476 327 D N 0.405 120.642 120.400 -0.272 0.000 2.402 327 D HA 0.138 4.780 4.640 0.003 0.000 0.216 327 D C 0.260 176.344 176.300 -0.360 0.000 1.128 327 D CA 0.302 54.134 54.000 -0.280 0.000 0.833 327 D CB 0.635 41.323 40.800 -0.187 0.000 0.971 327 D HN 0.124 nan 8.370 nan 0.000 0.503 328 L N -0.341 120.616 121.223 -0.443 0.000 2.323 328 L HA 0.504 4.846 4.340 0.003 0.000 0.265 328 L C -0.775 175.688 176.870 -0.679 0.000 1.012 328 L CA -1.060 53.552 54.840 -0.380 0.000 0.820 328 L CB 1.587 43.527 42.059 -0.198 0.000 1.334 328 L HN -0.274 nan 8.230 nan 0.000 0.427 329 F N 1.962 121.798 119.950 -0.190 0.000 2.427 329 F HA 0.412 4.941 4.527 0.002 0.000 0.348 329 F C -2.142 173.358 175.800 -0.500 0.000 1.125 329 F CA -2.174 55.605 58.000 -0.367 0.000 0.989 329 F CB 1.353 40.190 39.000 -0.272 0.000 1.165 329 F HN 0.125 nan 8.300 nan 0.000 0.442 330 P HA 0.395 nan 4.420 nan 0.000 0.280 330 P C -1.205 175.756 177.300 -0.565 0.000 1.244 330 P CA -0.236 62.477 63.100 -0.645 0.000 0.784 330 P CB 1.744 32.807 31.700 -1.062 0.000 0.913 331 A N 4.306 126.911 122.820 -0.357 0.000 2.371 331 A HA 0.615 4.937 4.320 0.003 0.000 0.311 331 A C -0.499 177.018 177.584 -0.112 0.000 1.068 331 A CA -0.875 50.938 52.037 -0.373 0.000 0.744 331 A CB 0.906 19.324 19.000 -0.970 0.000 1.239 331 A HN 0.473 nan 8.150 nan 0.000 0.435 332 L N 2.036 123.265 121.223 0.010 0.000 2.326 332 L HA 0.290 4.632 4.340 0.003 0.000 0.278 332 L C -0.255 176.761 176.870 0.244 0.000 1.092 332 L CA -0.221 54.659 54.840 0.066 0.000 0.810 332 L CB 1.143 43.172 42.059 -0.050 0.000 1.153 332 L HN 0.821 nan 8.230 nan 0.000 0.439 333 W N 6.442 127.754 121.300 0.021 0.000 2.296 333 W HA 0.439 5.101 4.660 0.003 0.000 0.333 333 W C -1.037 175.444 176.519 -0.063 0.000 0.931 333 W CA -0.715 56.664 57.345 0.058 0.000 1.538 333 W CB 0.815 30.359 29.460 0.139 0.000 1.417 333 W HN 0.397 nan 8.180 nan 0.000 0.380 334 I N 8.299 128.769 120.570 -0.166 0.000 2.312 334 I HA 0.174 4.346 4.170 0.003 0.000 0.291 334 I C -1.589 174.437 176.117 -0.152 0.000 1.031 334 I CA -1.995 59.226 61.300 -0.132 0.000 1.293 334 I CB 1.226 39.200 38.000 -0.044 0.000 1.403 334 I HN 0.072 nan 8.210 nan 0.000 0.484 335 P HA 0.070 nan 4.420 nan 0.000 0.271 335 P C -0.225 177.048 177.300 -0.045 0.000 1.218 335 P CA -0.187 62.787 63.100 -0.210 0.000 0.780 335 P CB 1.113 32.540 31.700 -0.455 0.000 0.901 336 D N 1.462 121.881 120.400 0.033 0.000 2.190 336 D HA -0.152 4.489 4.640 0.003 0.000 0.200 336 D C 1.813 178.149 176.300 0.059 0.000 0.992 336 D CA 0.982 55.073 54.000 0.152 0.000 0.854 336 D CB -0.328 40.664 40.800 0.321 0.000 0.936 336 D HN 0.352 nan 8.370 nan 0.000 0.462 337 L N -0.190 121.116 121.223 0.139 0.000 2.079 337 L HA -0.206 4.136 4.340 0.003 0.000 0.210 337 L C 2.252 179.145 176.870 0.039 0.000 1.081 337 L CA 1.019 55.975 54.840 0.193 0.000 0.752 337 L CB -0.227 42.067 42.059 0.393 0.000 0.896 337 L HN -0.018 nan 8.230 nan 0.000 0.433 338 F N 0.320 120.098 119.950 -0.286 0.000 2.102 338 F HA -0.286 4.243 4.527 0.004 0.000 0.298 338 F C 2.449 177.880 175.800 -0.615 0.000 1.105 338 F CA 1.597 59.124 58.000 -0.788 0.000 1.239 338 F CB -0.227 38.246 39.000 -0.878 0.000 0.991 338 F HN 0.015 nan 8.300 nan 0.000 0.474 339 M N 0.449 119.536 119.600 -0.856 0.000 2.159 339 M HA -0.177 4.305 4.480 0.003 0.000 0.263 339 M C 2.035 177.918 176.300 -0.695 0.000 1.063 339 M CA 1.507 56.068 55.300 -1.232 0.000 1.110 339 M CB -1.261 29.927 32.600 -2.353 0.000 1.374 339 M HN 0.173 nan 8.290 nan 0.000 0.411 340 K N -0.357 119.810 120.400 -0.388 0.000 2.002 340 K HA -0.110 4.212 4.320 0.003 0.000 0.209 340 K C 2.155 178.684 176.600 -0.119 0.000 1.048 340 K CA 0.936 57.187 56.287 -0.060 0.000 0.930 340 K CB -0.204 32.342 32.500 0.077 0.000 0.714 340 K HN 0.201 nan 8.250 nan 0.000 0.438 341 R N 0.856 121.271 120.500 -0.141 0.000 2.103 341 R HA -0.118 4.223 4.340 0.003 0.000 0.242 341 R C 2.372 178.545 176.300 -0.212 0.000 1.142 341 R CA 1.072 57.120 56.100 -0.087 0.000 0.960 341 R CB -1.081 29.259 30.300 0.068 0.000 0.858 341 R HN 0.096 nan 8.270 nan 0.000 0.439 342 V N 2.120 121.752 119.914 -0.470 0.000 2.295 342 V HA -0.269 3.853 4.120 0.003 0.000 0.246 342 V C 2.488 178.333 176.094 -0.416 0.000 1.049 342 V CA 2.316 64.303 62.300 -0.522 0.000 1.024 342 V CB -0.695 30.572 31.823 -0.926 0.000 0.648 342 V HN 0.505 nan 8.190 nan 0.000 0.447 343 E N 0.484 120.442 120.200 -0.403 0.000 2.150 343 E HA -0.258 4.093 4.350 0.003 0.000 0.193 343 E C 1.818 178.277 176.600 -0.235 0.000 0.985 343 E CA 1.554 57.690 56.400 -0.441 0.000 0.814 343 E CB -0.403 29.039 29.700 -0.430 0.000 0.752 343 E HN 0.682 nan 8.360 nan 0.000 0.466 344 E N 0.705 120.817 120.200 -0.146 0.000 2.478 344 E HA -0.096 4.255 4.350 0.003 0.000 0.198 344 E C 0.079 176.641 176.600 -0.063 0.000 1.046 344 E CA 0.190 56.545 56.400 -0.075 0.000 0.870 344 E CB -0.137 29.548 29.700 -0.026 0.000 0.818 344 E HN 0.196 nan 8.360 nan 0.000 0.527 345 N N 0.145 118.790 118.700 -0.093 0.000 2.727 345 N HA -0.156 4.585 4.740 0.003 0.000 0.249 345 N C -0.209 175.303 175.510 0.004 0.000 1.048 345 N CA 0.756 53.777 53.050 -0.048 0.000 0.714 345 N CB -1.111 37.355 38.487 -0.036 0.000 0.959 345 N HN 0.308 nan 8.380 nan 0.000 0.544 346 G N -1.453 107.359 108.800 0.020 0.000 2.773 346 G HA2 0.582 4.544 3.960 0.003 0.000 0.186 346 G HA3 0.582 4.544 3.960 0.003 0.000 0.186 346 G C 0.030 175.012 174.900 0.136 0.000 1.411 346 G CA 0.305 45.450 45.100 0.076 0.000 1.054 346 G HN 0.537 nan 8.290 nan 0.000 0.579 347 T N -3.148 111.522 114.554 0.193 0.000 2.952 347 T HA 0.578 4.930 4.350 0.003 0.000 0.286 347 T C -1.024 173.952 174.700 0.461 0.000 1.024 347 T CA -0.753 61.506 62.100 0.265 0.000 1.029 347 T CB 2.222 71.207 68.868 0.196 0.000 1.094 347 T HN 0.606 nan 8.240 nan 0.000 0.515 348 W N 0.607 122.042 121.300 0.225 0.000 3.138 348 W HA 0.440 5.100 4.660 0.001 0.000 0.331 348 W C -1.667 175.010 176.519 0.264 0.000 1.166 348 W CA -0.836 56.704 57.345 0.325 0.000 1.212 348 W CB 2.461 32.162 29.460 0.401 0.000 1.399 348 W HN 0.748 nan 8.180 nan 0.000 0.514 349 T N 5.685 120.052 114.554 -0.311 0.000 2.797 349 T HA 0.502 4.854 4.350 0.003 0.000 0.279 349 T C -0.202 174.095 174.700 -0.672 0.000 0.991 349 T CA -0.515 61.289 62.100 -0.494 0.000 0.979 349 T CB 1.378 69.855 68.868 -0.651 0.000 0.943 349 T HN 0.207 nan 8.240 nan 0.000 0.444 350 L N 3.740 124.680 121.223 -0.471 0.000 2.289 350 L HA 0.614 4.956 4.340 0.003 0.000 0.285 350 L C -0.891 175.704 176.870 -0.459 0.000 1.049 350 L CA -0.688 54.017 54.840 -0.224 0.000 0.804 350 L CB 0.626 42.701 42.059 0.026 0.000 1.195 350 L HN 0.565 nan 8.230 nan 0.000 0.428 351 F N 0.231 120.232 119.950 0.085 0.000 2.561 351 F HA 0.391 4.919 4.527 0.002 0.000 0.321 351 F C 0.545 176.346 175.800 0.001 0.000 1.065 351 F CA -0.714 57.281 58.000 -0.009 0.000 0.934 351 F CB 2.090 41.016 39.000 -0.123 0.000 1.215 351 F HN 0.308 nan 8.300 nan 0.000 0.471 352 S N 3.080 118.861 115.700 0.136 0.000 2.537 352 S HA 0.262 4.734 4.470 0.003 0.000 0.275 352 S C -1.386 173.273 174.600 0.098 0.000 1.272 352 S CA -1.668 56.554 58.200 0.037 0.000 1.050 352 S CB 0.967 64.184 63.200 0.027 0.000 0.961 352 S HN 0.422 nan 8.310 nan 0.000 0.496 353 P HA -0.141 nan 4.420 nan 0.000 0.217 353 P C 1.328 178.646 177.300 0.030 0.000 1.148 353 P CA 1.560 64.762 63.100 0.171 0.000 0.828 353 P CB -0.582 31.314 31.700 0.327 0.000 0.783 354 T N -3.434 111.140 114.554 0.035 0.000 2.915 354 T HA -0.006 4.346 4.350 0.003 0.000 0.269 354 T C 1.994 176.653 174.700 -0.067 0.000 1.071 354 T CA 1.161 63.262 62.100 0.002 0.000 1.132 354 T CB -0.916 67.975 68.868 0.038 0.000 0.878 354 T HN 0.035 nan 8.240 nan 0.000 0.479 355 S N 1.238 116.882 115.700 -0.093 0.000 2.458 355 S HA 0.501 4.972 4.470 0.003 0.000 0.223 355 S C 1.272 175.604 174.600 -0.446 0.000 1.019 355 S CA 0.289 58.388 58.200 -0.168 0.000 0.937 355 S CB 0.057 63.221 63.200 -0.059 0.000 0.788 355 S HN 0.747 nan 8.310 nan 0.000 0.511 356 A N 2.323 124.802 122.820 -0.568 0.000 3.258 356 A HA 0.562 4.884 4.320 0.003 0.000 0.318 356 A C -3.039 174.160 177.584 -0.642 0.000 0.990 356 A CA -1.494 49.826 52.037 -1.195 0.000 0.885 356 A CB 0.208 18.330 19.000 -1.463 0.000 1.090 356 A HN 0.069 nan 8.150 nan 0.000 0.479 357 P HA 0.312 nan 4.420 nan 0.000 0.265 357 P C 1.142 178.472 177.300 0.050 0.000 1.193 357 P CA 1.940 64.994 63.100 -0.077 0.000 0.765 357 P CB 0.839 32.523 31.700 -0.026 0.000 0.823 358 G N 1.598 110.435 108.800 0.061 0.000 2.157 358 G HA2 -0.268 3.694 3.960 0.003 0.000 0.239 358 G HA3 -0.268 3.694 3.960 0.003 0.000 0.239 358 G C 0.699 175.656 174.900 0.095 0.000 0.982 358 G CA -0.100 45.054 45.100 0.090 0.000 0.650 358 G HN 0.431 nan 8.290 nan 0.000 0.527 359 L N 2.005 123.244 121.223 0.026 0.000 2.042 359 L HA 0.010 4.351 4.340 0.003 0.000 0.210 359 L C 2.992 180.090 176.870 0.380 0.000 1.076 359 L CA 3.021 57.902 54.840 0.069 0.000 0.749 359 L CB -1.034 40.711 42.059 -0.523 0.000 0.893 359 L HN 0.788 nan 8.230 nan 0.000 0.432 360 S N -2.719 113.220 115.700 0.398 0.000 2.562 360 S HA -0.046 4.425 4.470 0.003 0.000 0.221 360 S C 1.324 176.086 174.600 0.271 0.000 0.975 360 S CA 0.490 58.904 58.200 0.357 0.000 0.918 360 S CB -0.131 63.278 63.200 0.348 0.000 0.772 360 S HN 0.362 nan 8.310 nan 0.000 0.531 361 D N 1.090 121.639 120.400 0.248 0.000 2.388 361 D HA 0.249 4.890 4.640 0.003 0.000 0.221 361 D C 0.204 176.631 176.300 0.211 0.000 1.133 361 D CA -0.189 53.940 54.000 0.215 0.000 0.831 361 D CB 0.440 41.347 40.800 0.178 0.000 0.962 361 D HN 0.646 nan 8.370 nan 0.000 0.502 362 C N -1.097 118.354 119.300 0.252 0.000 3.323 362 C HA 0.926 5.388 4.460 0.003 0.000 0.324 362 C C -0.903 174.285 174.990 0.329 0.000 1.428 362 C CA -1.220 57.943 59.018 0.241 0.000 1.368 362 C CB 0.628 28.450 27.740 0.135 0.000 1.731 362 C HN 0.227 nan 8.230 nan 0.000 0.455 363 Y N -0.753 119.623 120.300 0.125 0.000 2.689 363 Y HA 0.833 5.384 4.550 0.002 0.000 0.333 363 Y C 0.589 176.540 175.900 0.085 0.000 1.190 363 Y CA -0.016 58.109 58.100 0.043 0.000 1.063 363 Y CB 0.549 38.988 38.460 -0.035 0.000 1.294 363 Y HN 2.251 nan 8.280 nan 0.000 0.466 364 G N 1.244 110.119 108.800 0.124 0.000 2.611 364 G HA2 -0.360 3.602 3.960 0.003 0.000 0.301 364 G HA3 -0.360 3.602 3.960 0.003 0.000 0.301 364 G C 0.298 175.238 174.900 0.067 0.000 1.233 364 G CA 0.956 46.086 45.100 0.050 0.000 0.993 364 G HN 0.819 nan 8.290 nan 0.000 0.553 365 D N 0.500 120.886 120.400 -0.023 0.000 2.149 365 D HA -0.015 4.627 4.640 0.003 0.000 0.201 365 D C 2.131 178.421 176.300 -0.017 0.000 0.972 365 D CA 1.395 55.393 54.000 -0.003 0.000 0.835 365 D CB -0.287 40.491 40.800 -0.035 0.000 0.966 365 D HN 0.681 nan 8.370 nan 0.000 0.476 366 E N 0.037 120.196 120.200 -0.069 0.000 2.077 366 E HA -0.192 4.159 4.350 0.003 0.000 0.193 366 E C 2.018 178.605 176.600 -0.022 0.000 0.989 366 E CA 0.543 56.899 56.400 -0.073 0.000 0.800 366 E CB -0.218 29.413 29.700 -0.115 0.000 0.746 366 E HN 0.231 nan 8.360 nan 0.000 0.452 367 F N 1.894 121.792 119.950 -0.087 0.000 2.069 367 F HA -0.181 4.348 4.527 0.002 0.000 0.298 367 F C 1.990 177.786 175.800 -0.007 0.000 1.113 367 F CA 2.033 60.015 58.000 -0.029 0.000 1.214 367 F CB -0.084 38.937 39.000 0.034 0.000 0.978 367 F HN 0.020 nan 8.300 nan 0.000 0.474 368 E N 0.563 120.820 120.200 0.095 0.000 2.085 368 E HA -0.231 4.121 4.350 0.003 0.000 0.194 368 E C 2.397 178.939 176.600 -0.096 0.000 0.994 368 E CA 1.062 57.465 56.400 0.006 0.000 0.801 368 E CB -0.527 29.256 29.700 0.138 0.000 0.743 368 E HN 0.555 nan 8.360 nan 0.000 0.453 369 A N 1.481 124.239 122.820 -0.103 0.000 1.877 369 A HA -0.168 4.154 4.320 0.003 0.000 0.216 369 A C 2.206 179.638 177.584 -0.253 0.000 1.186 369 A CA 1.116 53.070 52.037 -0.139 0.000 0.620 369 A CB -0.557 18.373 19.000 -0.117 0.000 0.822 369 A HN 0.210 nan 8.150 nan 0.000 0.443 370 L N -1.732 119.285 121.223 -0.344 0.000 2.056 370 L HA -0.119 4.223 4.340 0.003 0.000 0.207 370 L C 2.301 178.733 176.870 -0.730 0.000 1.078 370 L CA 2.290 56.788 54.840 -0.571 0.000 0.749 370 L CB -0.896 40.848 42.059 -0.525 0.000 0.901 370 L HN 0.529 nan 8.230 nan 0.000 0.433 371 Y N -0.184 119.650 120.300 -0.776 0.000 2.145 371 Y HA -0.257 4.294 4.550 0.002 0.000 0.286 371 Y C 2.385 178.071 175.900 -0.358 0.000 1.145 371 Y CA 2.396 60.069 58.100 -0.712 0.000 1.148 371 Y CB -0.467 37.400 38.460 -0.988 0.000 0.981 371 Y HN 0.195 nan 8.280 nan 0.000 0.507 372 T N 0.889 115.394 114.554 -0.082 0.000 2.746 372 T HA -0.189 4.163 4.350 0.003 0.000 0.267 372 T C 1.939 176.568 174.700 -0.119 0.000 1.039 372 T CA 1.499 63.583 62.100 -0.028 0.000 1.142 372 T CB -0.314 68.564 68.868 0.016 0.000 0.866 372 T HN 0.320 nan 8.240 nan 0.000 0.444 373 R N 0.059 120.435 120.500 -0.206 0.000 2.094 373 R HA -0.129 4.213 4.340 0.003 0.000 0.239 373 R C 2.211 178.433 176.300 -0.130 0.000 1.137 373 R CA 1.744 57.725 56.100 -0.198 0.000 0.943 373 R CB -0.568 29.552 30.300 -0.299 0.000 0.850 373 R HN 0.540 nan 8.270 nan 0.000 0.433 374 Y N 0.207 120.335 120.300 -0.288 0.000 2.207 374 Y HA -0.270 4.281 4.550 0.002 0.000 0.287 374 Y C 2.552 178.391 175.900 -0.101 0.000 1.156 374 Y CA 1.147 59.059 58.100 -0.314 0.000 1.182 374 Y CB -0.087 37.922 38.460 -0.752 0.000 0.979 374 Y HN 0.385 nan 8.280 nan 0.000 0.521 375 E N 0.715 120.930 120.200 0.026 0.000 2.051 375 E HA -0.212 4.139 4.350 0.003 0.000 0.192 375 E C 1.999 178.607 176.600 0.012 0.000 0.991 375 E CA 1.247 57.661 56.400 0.023 0.000 0.799 375 E CB 0.019 29.687 29.700 -0.055 0.000 0.748 375 E HN 0.351 nan 8.360 nan 0.000 0.449 376 K N 0.214 120.613 120.400 -0.002 0.000 2.211 376 K HA -0.130 4.191 4.320 0.003 0.000 0.203 376 K C 1.580 178.184 176.600 0.005 0.000 1.050 376 K CA 1.053 57.339 56.287 -0.002 0.000 0.945 376 K CB 0.025 32.517 32.500 -0.012 0.000 0.732 376 K HN 0.203 nan 8.250 nan 0.000 0.451 377 E N -0.132 120.081 120.200 0.022 0.000 2.502 377 E HA 0.011 4.362 4.350 0.003 0.000 0.194 377 E C 0.543 177.153 176.600 0.017 0.000 1.062 377 E CA 0.147 56.561 56.400 0.023 0.000 0.867 377 E CB 0.236 29.963 29.700 0.045 0.000 0.888 377 E HN 0.418 nan 8.360 nan 0.000 0.510 378 G N 2.189 110.998 108.800 0.015 0.000 2.221 378 G HA2 -0.359 3.603 3.960 0.003 0.000 0.265 378 G HA3 -0.359 3.603 3.960 0.003 0.000 0.265 378 G C 0.680 175.579 174.900 -0.003 0.000 1.041 378 G CA 0.432 45.527 45.100 -0.007 0.000 0.807 378 G HN 0.297 nan 8.290 nan 0.000 0.502 379 R N -0.413 120.116 120.500 0.049 0.000 2.297 379 R HA 0.371 4.713 4.340 0.003 0.000 0.197 379 R C 1.675 178.022 176.300 0.079 0.000 0.943 379 R CA 0.794 56.928 56.100 0.058 0.000 1.038 379 R CB 0.386 30.680 30.300 -0.010 0.000 0.957 379 R HN 0.533 nan 8.270 nan 0.000 0.484 380 G N 0.097 108.829 108.800 -0.113 0.000 3.058 380 G HA2 0.313 4.275 3.960 0.003 0.000 0.282 380 G HA3 0.313 4.275 3.960 0.003 0.000 0.282 380 G C -1.543 173.164 174.900 -0.323 0.000 1.248 380 G CA -0.590 44.272 45.100 -0.397 0.000 0.822 380 G HN -0.050 nan 8.290 nan 0.000 0.579 381 K N 0.508 120.695 120.400 -0.354 0.000 2.394 381 K HA 0.546 4.868 4.320 0.003 0.000 0.260 381 K C -0.877 175.625 176.600 -0.165 0.000 0.967 381 K CA -0.328 55.849 56.287 -0.182 0.000 0.855 381 K CB 1.288 33.732 32.500 -0.094 0.000 1.101 381 K HN 0.393 nan 8.250 nan 0.000 0.433 382 T N 5.299 119.795 114.554 -0.095 0.000 2.845 382 T HA 0.440 4.791 4.350 0.003 0.000 0.288 382 T C 0.236 174.973 174.700 0.062 0.000 0.980 382 T CA -0.497 61.587 62.100 -0.027 0.000 1.071 382 T CB 0.354 69.213 68.868 -0.015 0.000 0.941 382 T HN 0.634 nan 8.240 nan 0.000 0.487 383 I N -1.304 119.359 120.570 0.154 0.000 3.466 383 I HA 0.624 4.796 4.170 0.003 0.000 0.311 383 I C -0.767 175.500 176.117 0.249 0.000 1.155 383 I CA -1.637 59.784 61.300 0.202 0.000 0.959 383 I CB 1.617 39.787 38.000 0.282 0.000 1.332 383 I HN 0.155 nan 8.210 nan 0.000 0.483 384 K N 1.472 122.013 120.400 0.235 0.000 2.349 384 K HA 0.359 4.681 4.320 0.003 0.000 0.288 384 K C 0.870 177.657 176.600 0.312 0.000 1.058 384 K CA 0.299 56.724 56.287 0.231 0.000 0.953 384 K CB 1.660 34.260 32.500 0.167 0.000 0.997 384 K HN 0.779 nan 8.250 nan 0.000 0.477 385 A N 3.978 126.976 122.820 0.298 0.000 1.903 385 A HA -0.254 4.067 4.320 0.003 0.000 0.219 385 A C 1.858 179.581 177.584 0.231 0.000 1.191 385 A CA 1.572 53.770 52.037 0.270 0.000 0.638 385 A CB -0.306 18.721 19.000 0.045 0.000 0.823 385 A HN 0.844 nan 8.150 nan 0.000 0.451 386 Q N -0.985 118.920 119.800 0.174 0.000 2.364 386 Q HA -0.140 4.202 4.340 0.003 0.000 0.207 386 Q C 2.078 178.284 176.000 0.343 0.000 0.970 386 Q CA 1.177 57.119 55.803 0.230 0.000 0.888 386 Q CB -0.118 28.700 28.738 0.132 0.000 0.951 386 Q HN 0.704 nan 8.270 nan 0.000 0.469 387 K N 1.054 121.652 120.400 0.330 0.000 2.025 387 K HA -0.127 4.195 4.320 0.003 0.000 0.207 387 K C 2.001 178.933 176.600 0.554 0.000 1.049 387 K CA 0.718 57.244 56.287 0.397 0.000 0.933 387 K CB -0.074 32.645 32.500 0.366 0.000 0.714 387 K HN 0.232 nan 8.250 nan 0.000 0.438 388 L N 0.446 121.985 121.223 0.527 0.000 1.994 388 L HA -0.225 4.116 4.340 0.003 0.000 0.208 388 L C 2.386 179.435 176.870 0.298 0.000 1.071 388 L CA 1.446 56.428 54.840 0.236 0.000 0.745 388 L CB -0.530 41.658 42.059 0.214 0.000 0.892 388 L HN 0.548 nan 8.230 nan 0.000 0.431 389 W N -0.297 121.147 121.300 0.240 0.000 2.304 389 W HA -0.362 4.300 4.660 0.004 0.000 0.315 389 W C 2.478 179.117 176.519 0.201 0.000 1.233 389 W CA 1.995 59.453 57.345 0.188 0.000 1.261 389 W CB -0.593 28.917 29.460 0.082 0.000 1.150 389 W HN 0.270 nan 8.180 nan 0.000 0.494 390 Y N 1.458 121.871 120.300 0.189 0.000 2.181 390 Y HA -0.240 4.312 4.550 0.004 0.000 0.288 390 Y C 2.868 178.781 175.900 0.022 0.000 1.146 390 Y CA 2.617 60.769 58.100 0.087 0.000 1.164 390 Y CB -0.765 37.794 38.460 0.165 0.000 0.982 390 Y HN -0.209 nan 8.280 nan 0.000 0.515 391 S N -0.158 115.657 115.700 0.192 0.000 2.383 391 S HA -0.127 4.345 4.470 0.003 0.000 0.227 391 S C 1.888 176.434 174.600 -0.090 0.000 1.026 391 S CA 1.150 59.411 58.200 0.102 0.000 0.981 391 S CB -0.283 63.090 63.200 0.288 0.000 0.818 391 S HN 0.317 nan 8.310 nan 0.000 0.472 392 I N 2.145 122.608 120.570 -0.178 0.000 2.127 392 I HA -0.142 4.029 4.170 0.003 0.000 0.241 392 I C 2.147 178.073 176.117 -0.319 0.000 1.075 392 I CA 1.314 62.446 61.300 -0.281 0.000 1.334 392 I CB -1.612 36.148 38.000 -0.399 0.000 1.040 392 I HN 0.278 nan 8.210 nan 0.000 0.405 393 L N 0.114 121.081 121.223 -0.427 0.000 2.083 393 L HA -0.197 4.144 4.340 0.003 0.000 0.209 393 L C 2.527 179.247 176.870 -0.250 0.000 1.083 393 L CA 1.368 56.000 54.840 -0.348 0.000 0.752 393 L CB -0.625 41.204 42.059 -0.384 0.000 0.899 393 L HN 0.362 nan 8.230 nan 0.000 0.433 394 E N 0.762 120.788 120.200 -0.289 0.000 2.106 394 E HA -0.218 4.134 4.350 0.003 0.000 0.192 394 E C 2.201 178.732 176.600 -0.115 0.000 0.984 394 E CA 1.145 57.415 56.400 -0.216 0.000 0.806 394 E CB 0.053 29.617 29.700 -0.227 0.000 0.750 394 E HN 0.449 nan 8.360 nan 0.000 0.458 395 A N 0.629 123.379 122.820 -0.116 0.000 1.968 395 A HA -0.141 4.181 4.320 0.003 0.000 0.217 395 A C 2.011 179.539 177.584 -0.093 0.000 1.169 395 A CA 1.076 53.053 52.037 -0.099 0.000 0.638 395 A CB -0.260 18.666 19.000 -0.123 0.000 0.812 395 A HN 0.306 nan 8.150 nan 0.000 0.446 396 Q N -0.987 118.755 119.800 -0.096 0.000 2.123 396 Q HA -0.082 4.260 4.340 0.003 0.000 0.199 396 Q C 1.998 177.986 176.000 -0.020 0.000 0.966 396 Q CA 1.662 57.436 55.803 -0.048 0.000 0.845 396 Q CB -0.278 28.443 28.738 -0.029 0.000 0.907 396 Q HN 0.606 nan 8.270 nan 0.000 0.439 397 T N 1.186 115.718 114.554 -0.037 0.000 2.821 397 T HA -0.128 4.224 4.350 0.003 0.000 0.267 397 T C 1.462 176.162 174.700 -0.001 0.000 1.046 397 T CA 1.209 63.300 62.100 -0.015 0.000 1.139 397 T CB -0.040 68.805 68.868 -0.038 0.000 0.871 397 T HN 0.316 nan 8.240 nan 0.000 0.454 398 E N 0.436 120.630 120.200 -0.009 0.000 2.086 398 E HA -0.040 4.311 4.350 0.003 0.000 0.190 398 E C 2.406 179.005 176.600 -0.003 0.000 0.975 398 E CA 1.495 57.899 56.400 0.007 0.000 0.813 398 E CB 0.028 29.742 29.700 0.024 0.000 0.768 398 E HN 0.589 nan 8.360 nan 0.000 0.457 399 T N -3.914 110.628 114.554 -0.019 0.000 2.985 399 T HA 0.317 4.668 4.350 0.003 0.000 0.254 399 T C 1.502 176.232 174.700 0.050 0.000 1.021 399 T CA 0.584 62.674 62.100 -0.017 0.000 0.957 399 T CB 1.040 69.859 68.868 -0.083 0.000 1.047 399 T HN 0.258 nan 8.240 nan 0.000 0.511 400 G N 1.409 110.245 108.800 0.061 0.000 2.176 400 G HA2 -0.194 3.767 3.960 0.003 0.000 0.253 400 G HA3 -0.194 3.767 3.960 0.003 0.000 0.253 400 G C 0.291 175.262 174.900 0.119 0.000 0.979 400 G CA 0.738 45.926 45.100 0.147 0.000 0.641 400 G HN 1.424 nan 8.290 nan 0.000 0.530 401 T N -2.150 112.395 114.554 -0.016 0.000 2.883 401 T HA 0.782 5.133 4.350 0.003 0.000 0.296 401 T C -3.253 171.333 174.700 -0.189 0.000 1.117 401 T CA -1.344 60.654 62.100 -0.171 0.000 1.006 401 T CB 3.520 72.173 68.868 -0.359 0.000 1.191 401 T HN 0.119 nan 8.240 nan 0.000 0.508 402 P HA 0.260 nan 4.420 nan 0.000 0.274 402 P C -0.217 177.015 177.300 -0.114 0.000 1.231 402 P CA -0.545 62.376 63.100 -0.299 0.000 0.790 402 P CB 0.352 31.914 31.700 -0.229 0.000 0.951 403 F N -0.011 119.852 119.950 -0.145 0.000 2.535 403 F HA 0.146 4.674 4.527 0.002 0.000 0.332 403 F C 1.008 176.757 175.800 -0.085 0.000 1.208 403 F CA -0.546 57.394 58.000 -0.100 0.000 1.330 403 F CB 0.300 39.251 39.000 -0.082 0.000 1.167 403 F HN -0.023 nan 8.300 nan 0.000 0.597 404 V N 2.840 122.833 119.914 0.132 0.000 2.409 404 V HA 0.364 4.486 4.120 0.003 0.000 0.290 404 V C -0.561 175.428 176.094 -0.175 0.000 1.017 404 V CA -0.594 61.655 62.300 -0.084 0.000 0.841 404 V CB 1.557 33.289 31.823 -0.152 0.000 1.003 404 V HN 0.470 nan 8.190 nan 0.000 0.426 405 V N 4.941 124.776 119.914 -0.132 0.000 2.656 405 V HA 0.482 4.603 4.120 0.003 0.000 0.307 405 V C -1.089 174.791 176.094 -0.357 0.000 1.051 405 V CA -0.936 61.309 62.300 -0.091 0.000 0.893 405 V CB 2.114 34.159 31.823 0.369 0.000 0.999 405 V HN 0.739 nan 8.190 nan 0.000 0.426 406 Y N 3.211 123.442 120.300 -0.115 0.000 2.425 406 Y HA 0.257 4.808 4.550 0.003 0.000 0.347 406 Y C 1.404 176.970 175.900 -0.557 0.000 0.976 406 Y CA -0.183 57.768 58.100 -0.249 0.000 1.190 406 Y CB 1.252 39.681 38.460 -0.052 0.000 1.136 406 Y HN 0.701 nan 8.280 nan 0.000 0.517 407 K N 1.929 121.882 120.400 -0.745 0.000 2.032 407 K HA -0.214 4.108 4.320 0.003 0.000 0.209 407 K C 0.727 176.957 176.600 -0.616 0.000 1.048 407 K CA 2.233 57.773 56.287 -1.245 0.000 0.927 407 K CB 0.088 31.863 32.500 -1.208 0.000 0.712 407 K HN 0.709 nan 8.250 nan 0.000 0.441 408 D N 0.447 120.653 120.400 -0.324 0.000 2.149 408 D HA -0.101 4.540 4.640 0.003 0.000 0.201 408 D C 1.920 178.103 176.300 -0.195 0.000 0.972 408 D CA 1.224 55.126 54.000 -0.162 0.000 0.835 408 D CB -0.200 40.590 40.800 -0.017 0.000 0.966 408 D HN 0.397 nan 8.370 nan 0.000 0.476 409 A N 0.812 123.520 122.820 -0.187 0.000 1.908 409 A HA -0.217 4.105 4.320 0.003 0.000 0.218 409 A C 2.572 180.015 177.584 -0.235 0.000 1.181 409 A CA 1.420 53.316 52.037 -0.234 0.000 0.627 409 A CB -1.020 17.875 19.000 -0.174 0.000 0.818 409 A HN 0.335 nan 8.150 nan 0.000 0.445 410 C N -0.540 118.628 119.300 -0.220 0.000 2.446 410 C HA -0.061 4.401 4.460 0.003 0.000 0.277 410 C C 2.715 177.592 174.990 -0.188 0.000 1.275 410 C CA 1.083 60.014 59.018 -0.145 0.000 1.727 410 C CB -1.396 26.294 27.740 -0.084 0.000 2.010 410 C HN 0.640 nan 8.230 nan 0.000 0.486 411 N N 0.225 118.715 118.700 -0.350 0.000 2.250 411 N HA -0.032 4.710 4.740 0.003 0.000 0.181 411 N C 1.957 177.153 175.510 -0.524 0.000 1.017 411 N CA 0.810 53.517 53.050 -0.570 0.000 0.866 411 N CB -0.322 37.420 38.487 -1.241 0.000 0.985 411 N HN 0.544 nan 8.380 nan 0.000 0.429 412 R N 1.052 121.325 120.500 -0.377 0.000 2.115 412 R HA 0.035 4.377 4.340 0.003 0.000 0.230 412 R C 0.564 176.774 176.300 -0.149 0.000 1.111 412 R CA 0.992 57.010 56.100 -0.137 0.000 0.976 412 R CB 0.158 30.408 30.300 -0.083 0.000 0.870 412 R HN 0.115 nan 8.270 nan 0.000 0.445 413 K N -0.032 120.251 120.400 -0.194 0.000 2.832 413 K HA 0.155 4.477 4.320 0.003 0.000 0.211 413 K C -0.556 175.999 176.600 -0.075 0.000 1.112 413 K CA -0.134 56.058 56.287 -0.158 0.000 1.108 413 K CB 1.403 33.729 32.500 -0.291 0.000 0.899 413 K HN -0.133 nan 8.250 nan 0.000 0.464 414 S N 0.534 116.188 115.700 -0.077 0.000 2.454 414 S HA 0.156 4.628 4.470 0.003 0.000 0.306 414 S C 0.621 175.208 174.600 -0.022 0.000 1.100 414 S CA -0.652 57.525 58.200 -0.039 0.000 1.087 414 S CB 1.100 64.269 63.200 -0.052 0.000 1.019 414 S HN 0.314 nan 8.310 nan 0.000 0.480 415 N N 3.171 121.877 118.700 0.010 0.000 2.453 415 N HA -0.008 4.734 4.740 0.003 0.000 0.183 415 N C 1.276 176.798 175.510 0.018 0.000 1.041 415 N CA 1.104 54.173 53.050 0.032 0.000 0.900 415 N CB 0.069 38.606 38.487 0.084 0.000 0.961 415 N HN 0.675 nan 8.380 nan 0.000 0.443 416 Q N -0.355 119.434 119.800 -0.018 0.000 2.365 416 Q HA -0.008 4.333 4.340 0.003 0.000 0.203 416 Q C 1.227 177.172 176.000 -0.093 0.000 0.929 416 Q CA 0.084 55.849 55.803 -0.064 0.000 0.948 416 Q CB 0.196 28.886 28.738 -0.080 0.000 1.043 416 Q HN 0.559 nan 8.270 nan 0.000 0.505 417 K N 0.657 121.019 120.400 -0.064 0.000 2.280 417 K HA -0.145 4.177 4.320 0.003 0.000 0.202 417 K C 1.264 177.824 176.600 -0.067 0.000 1.047 417 K CA 1.508 57.759 56.287 -0.059 0.000 0.942 417 K CB -0.139 32.344 32.500 -0.028 0.000 0.739 417 K HN 0.122 nan 8.250 nan 0.000 0.457 418 N N 1.738 120.391 118.700 -0.078 0.000 2.512 418 N HA -0.124 4.618 4.740 0.003 0.000 0.183 418 N C 1.458 176.876 175.510 -0.153 0.000 1.073 418 N CA 0.799 53.798 53.050 -0.085 0.000 0.911 418 N CB -0.273 38.175 38.487 -0.066 0.000 0.964 418 N HN 0.347 nan 8.380 nan 0.000 0.447 419 L N -1.104 119.956 121.223 -0.271 0.000 2.209 419 L HA 0.266 4.607 4.340 0.003 0.000 0.207 419 L C 1.373 177.788 176.870 -0.757 0.000 1.094 419 L CA 0.697 55.218 54.840 -0.531 0.000 0.790 419 L CB -0.498 41.109 42.059 -0.754 0.000 0.932 419 L HN 0.443 nan 8.230 nan 0.000 0.447 420 G N -0.937 107.557 108.800 -0.510 0.000 2.340 420 G HA2 0.036 3.998 3.960 0.003 0.000 0.282 420 G HA3 0.036 3.998 3.960 0.003 0.000 0.282 420 G C -1.380 173.543 174.900 0.040 0.000 1.312 420 G CA -0.788 44.175 45.100 -0.228 0.000 0.942 420 G HN -0.283 nan 8.290 nan 0.000 0.495 421 V N 1.098 121.164 119.914 0.253 0.000 2.488 421 V HA 0.371 4.492 4.120 0.003 0.000 0.277 421 V C 0.911 177.191 176.094 0.310 0.000 1.046 421 V CA -0.138 62.319 62.300 0.263 0.000 0.986 421 V CB 0.843 32.834 31.823 0.280 0.000 0.989 421 V HN 0.542 nan 8.190 nan 0.000 0.475 422 I N 5.510 126.210 120.570 0.218 0.000 2.496 422 I HA 0.198 4.370 4.170 0.003 0.000 0.285 422 I C 1.073 177.280 176.117 0.151 0.000 1.080 422 I CA 0.253 61.648 61.300 0.158 0.000 1.404 422 I CB 0.635 38.729 38.000 0.157 0.000 1.403 422 I HN 0.662 nan 8.210 nan 0.000 0.539 423 K N 3.750 123.977 120.400 -0.288 0.000 2.402 423 K HA 0.185 4.506 4.320 0.003 0.000 0.204 423 K C -0.018 175.705 176.600 -1.462 0.000 1.056 423 K CA 0.012 55.906 56.287 -0.655 0.000 1.069 423 K CB 0.644 32.611 32.500 -0.888 0.000 0.888 423 K HN 0.759 nan 8.250 nan 0.000 0.546 424 S N -1.484 113.346 115.700 -1.450 0.000 2.615 424 S HA 0.437 4.909 4.470 0.003 0.000 0.269 424 S C -0.511 173.302 174.600 -1.312 0.000 1.161 424 S CA -0.792 56.358 58.200 -1.749 0.000 0.817 424 S CB 1.917 64.529 63.200 -0.980 0.000 1.131 424 S HN -0.049 nan 8.310 nan 0.000 0.467 425 S N 0.556 115.398 115.700 -1.430 0.000 2.496 425 S HA 0.674 5.146 4.470 0.003 0.000 0.260 425 S C -0.368 173.911 174.600 -0.536 0.000 1.122 425 S CA -0.263 57.569 58.200 -0.612 0.000 1.019 425 S CB 0.113 63.221 63.200 -0.153 0.000 1.226 425 S HN 1.052 nan 8.310 nan 0.000 0.502 426 N N -0.153 118.499 118.700 -0.080 0.000 3.167 426 N HA 0.214 4.956 4.740 0.003 0.000 0.323 426 N C 0.525 176.181 175.510 0.243 0.000 1.478 426 N CA -0.625 52.472 53.050 0.077 0.000 0.753 426 N CB 0.054 38.546 38.487 0.008 0.000 1.721 426 N HN 0.470 nan 8.380 nan 0.000 0.618 427 L N 0.213 121.554 121.223 0.197 0.000 2.079 427 L HA 0.019 4.360 4.340 0.003 0.000 0.210 427 L C 1.333 178.265 176.870 0.104 0.000 1.081 427 L CA 1.902 56.875 54.840 0.222 0.000 0.752 427 L CB -0.422 41.759 42.059 0.203 0.000 0.896 427 L HN 0.724 nan 8.230 nan 0.000 0.433 428 C N -1.840 117.407 119.300 -0.087 0.000 3.104 428 C HA 0.302 4.764 4.460 0.003 0.000 0.284 428 C C 1.180 175.696 174.990 -0.790 0.000 1.326 428 C CA -0.393 58.318 59.018 -0.511 0.000 1.725 428 C CB -1.835 25.746 27.740 -0.265 0.000 2.156 428 C HN 0.729 nan 8.230 nan 0.000 0.638 429 C N 2.629 121.714 119.300 -0.359 0.000 4.497 429 C HA -0.123 4.339 4.460 0.003 0.000 0.292 429 C C 1.770 176.673 174.990 -0.146 0.000 1.366 429 C CA 1.483 60.373 59.018 -0.214 0.000 1.987 429 C CB -2.605 24.939 27.740 -0.327 0.000 1.241 429 C HN 0.823 nan 8.230 nan 0.000 0.788 430 E N -0.432 119.709 120.200 -0.097 0.000 2.421 430 E HA 0.138 4.490 4.350 0.003 0.000 0.209 430 E C 0.421 177.029 176.600 0.013 0.000 0.871 430 E CA 0.257 56.649 56.400 -0.013 0.000 1.064 430 E CB 0.157 29.868 29.700 0.019 0.000 1.075 430 E HN 0.570 nan 8.360 nan 0.000 0.513 431 I N 3.480 124.043 120.570 -0.011 0.000 2.371 431 I HA 0.174 4.346 4.170 0.003 0.000 0.290 431 I C 0.242 176.346 176.117 -0.021 0.000 1.028 431 I CA -0.879 60.412 61.300 -0.015 0.000 1.345 431 I CB 1.184 39.162 38.000 -0.037 0.000 1.407 431 I HN 0.003 nan 8.210 nan 0.000 0.501 432 V N 6.021 125.937 119.914 0.003 0.000 2.357 432 V HA 0.602 4.723 4.120 0.003 0.000 0.281 432 V C -0.554 175.544 176.094 0.006 0.000 1.015 432 V CA -0.144 62.164 62.300 0.015 0.000 0.827 432 V CB 1.242 33.119 31.823 0.089 0.000 1.018 432 V HN 0.864 nan 8.190 nan 0.000 0.432 433 E N 4.105 124.293 120.200 -0.021 0.000 2.356 433 E HA 0.355 4.707 4.350 0.003 0.000 0.275 433 E C -1.900 174.705 176.600 0.008 0.000 0.904 433 E CA -0.890 55.509 56.400 -0.002 0.000 0.757 433 E CB 2.882 32.574 29.700 -0.014 0.000 1.232 433 E HN 0.805 nan 8.360 nan 0.000 0.442 434 Y N 2.042 122.291 120.300 -0.084 0.000 2.425 434 Y HA 0.251 4.802 4.550 0.002 0.000 0.331 434 Y C -0.362 175.525 175.900 -0.021 0.000 1.157 434 Y CA 0.145 58.204 58.100 -0.069 0.000 1.372 434 Y CB 0.666 39.060 38.460 -0.109 0.000 1.253 434 Y HN 0.446 nan 8.280 nan 0.000 0.536 435 S N 4.045 119.322 115.700 -0.706 0.000 2.595 435 S HA 0.992 5.464 4.470 0.003 0.000 0.281 435 S C -1.124 173.111 174.600 -0.609 0.000 1.117 435 S CA -0.377 57.536 58.200 -0.478 0.000 0.873 435 S CB 1.754 64.860 63.200 -0.156 0.000 1.108 435 S HN 1.292 nan 8.310 nan 0.000 0.477 436 A N 0.858 123.499 122.820 -0.298 0.000 2.581 436 A HA 0.860 5.182 4.320 0.003 0.000 0.290 436 A C -2.792 174.756 177.584 -0.058 0.000 1.119 436 A CA -1.501 50.447 52.037 -0.148 0.000 0.670 436 A CB 0.088 19.044 19.000 -0.073 0.000 1.280 436 A HN 0.512 nan 8.150 nan 0.000 0.425 437 P HA -0.152 nan 4.420 nan 0.000 0.217 437 P C 0.431 177.728 177.300 -0.005 0.000 1.148 437 P CA 2.030 65.122 63.100 -0.013 0.000 0.828 437 P CB 0.132 31.843 31.700 0.017 0.000 0.783 438 D N -2.112 118.298 120.400 0.017 0.000 2.369 438 D HA 0.021 4.663 4.640 0.003 0.000 0.211 438 D C 0.156 176.470 176.300 0.024 0.000 1.077 438 D CA 0.258 54.271 54.000 0.022 0.000 0.842 438 D CB -0.122 40.702 40.800 0.040 0.000 0.947 438 D HN 0.155 nan 8.370 nan 0.000 0.509 439 E N 0.086 120.298 120.200 0.021 0.000 2.255 439 E HA 0.284 4.635 4.350 0.003 0.000 0.256 439 E C -1.111 175.485 176.600 -0.006 0.000 0.887 439 E CA -0.415 56.007 56.400 0.036 0.000 0.782 439 E CB 1.789 31.566 29.700 0.128 0.000 1.214 439 E HN -0.126 nan 8.360 nan 0.000 0.417 440 T N 1.978 116.537 114.554 0.008 0.000 2.743 440 T HA 0.378 4.730 4.350 0.003 0.000 0.292 440 T C 0.026 174.759 174.700 0.055 0.000 0.972 440 T CA -0.449 61.666 62.100 0.024 0.000 0.967 440 T CB 0.935 69.841 68.868 0.063 0.000 0.926 440 T HN 0.482 nan 8.240 nan 0.000 0.459 441 A N 3.915 126.749 122.820 0.024 0.000 2.477 441 A HA 0.567 4.889 4.320 0.003 0.000 0.246 441 A C 0.087 177.658 177.584 -0.022 0.000 1.078 441 A CA -0.330 51.717 52.037 0.016 0.000 0.770 441 A CB 0.146 19.141 19.000 -0.009 0.000 1.011 441 A HN 0.682 nan 8.150 nan 0.000 0.494 442 V N 1.239 121.115 119.914 -0.063 0.000 2.864 442 V HA 0.621 4.742 4.120 0.003 0.000 0.314 442 V C -0.059 175.942 176.094 -0.155 0.000 1.073 442 V CA -0.712 61.456 62.300 -0.220 0.000 0.956 442 V CB 1.575 33.313 31.823 -0.142 0.000 1.023 442 V HN 1.082 nan 8.190 nan 0.000 0.435 443 C N 2.851 122.022 119.300 -0.214 0.000 2.888 443 C HA 0.568 5.030 4.460 0.003 0.000 0.308 443 C C -0.910 174.026 174.990 -0.091 0.000 1.213 443 C CA -0.684 58.271 59.018 -0.105 0.000 1.461 443 C CB 1.773 29.474 27.740 -0.064 0.000 1.934 443 C HN 0.977 nan 8.230 nan 0.000 0.474 444 N N 4.030 122.715 118.700 -0.025 0.000 2.372 444 N HA 0.675 5.417 4.740 0.003 0.000 0.291 444 N C -1.404 174.125 175.510 0.031 0.000 1.024 444 N CA -0.306 52.753 53.050 0.014 0.000 0.873 444 N CB 1.576 40.087 38.487 0.039 0.000 1.206 444 N HN 0.527 nan 8.380 nan 0.000 0.486 445 L N 0.873 122.125 121.223 0.048 0.000 2.370 445 L HA 0.914 5.255 4.340 0.003 0.000 0.266 445 L C -0.337 176.547 176.870 0.023 0.000 1.002 445 L CA -0.980 53.880 54.840 0.034 0.000 0.818 445 L CB 1.990 44.072 42.059 0.038 0.000 1.325 445 L HN 0.544 nan 8.230 nan 0.000 0.418 446 A N 1.069 123.865 122.820 -0.039 0.000 2.604 446 A HA 0.789 5.111 4.320 0.003 0.000 0.295 446 A C -1.033 176.526 177.584 -0.042 0.000 1.067 446 A CA -0.498 51.466 52.037 -0.122 0.000 0.683 446 A CB 2.061 20.778 19.000 -0.472 0.000 1.281 446 A HN 0.665 nan 8.150 nan 0.000 0.407 447 S N 0.294 116.009 115.700 0.025 0.000 2.532 447 S HA 0.672 5.143 4.470 0.003 0.000 0.299 447 S C -0.560 174.129 174.600 0.149 0.000 1.105 447 S CA -0.686 57.564 58.200 0.083 0.000 1.018 447 S CB 1.292 64.556 63.200 0.107 0.000 1.021 447 S HN 1.119 nan 8.310 nan 0.000 0.483 448 V N 2.518 122.514 119.914 0.136 0.000 2.555 448 V HA 0.485 4.607 4.120 0.003 0.000 0.286 448 V C 0.858 177.095 176.094 0.237 0.000 1.044 448 V CA -0.233 62.205 62.300 0.230 0.000 1.026 448 V CB 0.797 32.705 31.823 0.141 0.000 0.981 448 V HN 1.122 nan 8.190 nan 0.000 0.480 449 A N 5.975 128.969 122.820 0.291 0.000 2.539 449 A HA 0.419 4.740 4.320 0.003 0.000 0.306 449 A C 1.057 178.723 177.584 0.135 0.000 1.392 449 A CA -0.295 51.856 52.037 0.190 0.000 1.060 449 A CB -0.235 18.900 19.000 0.225 0.000 1.134 449 A HN 0.925 nan 8.150 nan 0.000 0.542 450 L N 2.565 123.824 121.223 0.059 0.000 2.131 450 L HA -0.093 4.249 4.340 0.003 0.000 0.210 450 L C -0.623 176.355 176.870 0.180 0.000 1.092 450 L CA 1.156 56.110 54.840 0.190 0.000 0.759 450 L CB -1.089 40.984 42.059 0.024 0.000 0.903 450 L HN 0.428 nan 8.230 nan 0.000 0.435 451 P HA -0.126 nan 4.420 nan 0.000 0.222 451 P C 1.346 178.526 177.300 -0.199 0.000 1.147 451 P CA 1.241 64.212 63.100 -0.215 0.000 0.790 451 P CB 0.019 31.391 31.700 -0.546 0.000 0.780 452 A N -1.476 121.144 122.820 -0.334 0.000 2.125 452 A HA -0.121 4.200 4.320 0.003 0.000 0.219 452 A C 1.292 178.457 177.584 -0.699 0.000 1.156 452 A CA 1.167 52.822 52.037 -0.637 0.000 0.671 452 A CB -1.550 16.828 19.000 -1.038 0.000 0.794 452 A HN 0.187 nan 8.150 nan 0.000 0.459 453 F N -0.669 119.136 119.950 -0.242 0.000 2.695 453 F HA 0.367 4.896 4.527 0.003 0.000 0.303 453 F C 0.459 175.881 175.800 -0.630 0.000 1.091 453 F CA -0.511 57.195 58.000 -0.491 0.000 1.300 453 F CB -0.102 38.398 39.000 -0.834 0.000 1.071 453 F HN -0.035 nan 8.300 nan 0.000 0.578 454 I N 1.301 121.734 120.570 -0.228 0.000 2.556 454 I HA 0.073 4.245 4.170 0.003 0.000 0.284 454 I C 0.233 176.294 176.117 -0.093 0.000 1.114 454 I CA 0.541 61.783 61.300 -0.096 0.000 1.418 454 I CB 0.533 38.532 38.000 -0.002 0.000 1.394 454 I HN 0.191 nan 8.210 nan 0.000 0.552 462 T N 0.780 115.340 114.554 0.010 0.000 2.902 462 T HA 0.576 4.928 4.350 0.003 0.000 0.283 462 T C -0.699 174.009 174.700 0.014 0.000 1.009 462 T CA -0.426 61.681 62.100 0.012 0.000 1.051 462 T CB 1.500 70.376 68.868 0.012 0.000 0.999 462 T HN 0.348 nan 8.240 nan 0.000 0.474 463 S N 2.023 117.734 115.700 0.018 0.000 2.549 463 S HA 0.756 5.228 4.470 0.003 0.000 0.297 463 S C -0.045 174.577 174.600 0.036 0.000 1.115 463 S CA -0.743 57.471 58.200 0.022 0.000 1.059 463 S CB 1.463 64.677 63.200 0.023 0.000 1.046 463 S HN 1.039 nan 8.310 nan 0.000 0.506 464 T N -0.035 114.541 114.554 0.037 0.000 2.887 464 T HA 0.616 4.968 4.350 0.003 0.000 0.292 464 T C -1.546 173.187 174.700 0.055 0.000 1.087 464 T CA -0.641 61.495 62.100 0.061 0.000 1.009 464 T CB 1.039 69.937 68.868 0.050 0.000 1.203 464 T HN 0.442 nan 8.240 nan 0.000 0.518 465 Y N 1.731 121.960 120.300 -0.117 0.000 2.328 465 Y HA 0.474 5.026 4.550 0.003 0.000 0.337 465 Y C 0.145 175.827 175.900 -0.363 0.000 0.966 465 Y CA -1.148 56.772 58.100 -0.300 0.000 1.136 465 Y CB 1.258 39.387 38.460 -0.553 0.000 1.170 465 Y HN 0.758 nan 8.280 nan 0.000 0.470 466 N N 6.198 124.571 118.700 -0.545 0.000 2.739 466 N HA 0.017 4.758 4.740 0.003 0.000 0.266 466 N C 0.341 175.701 175.510 -0.251 0.000 1.168 466 N CA 0.402 53.303 53.050 -0.247 0.000 1.055 466 N CB -0.316 38.117 38.487 -0.091 0.000 1.393 466 N HN 0.725 nan 8.380 nan 0.000 0.514 467 F N 1.760 121.755 119.950 0.076 0.000 2.216 467 F HA -0.143 4.386 4.527 0.003 0.000 0.300 467 F C 1.929 177.866 175.800 0.230 0.000 1.085 467 F CA 0.962 59.072 58.000 0.184 0.000 1.326 467 F CB 0.186 39.355 39.000 0.282 0.000 1.027 467 F HN 0.293 nan 8.300 nan 0.000 0.497 468 K N 0.250 120.864 120.400 0.356 0.000 2.097 468 K HA -0.132 4.189 4.320 0.003 0.000 0.206 468 K C 1.979 178.687 176.600 0.180 0.000 1.049 468 K CA 0.888 57.364 56.287 0.315 0.000 0.933 468 K CB -0.203 32.404 32.500 0.179 0.000 0.717 468 K HN -0.076 nan 8.250 nan 0.000 0.442 469 K N 0.443 120.915 120.400 0.120 0.000 2.103 469 K HA -0.030 4.292 4.320 0.003 0.000 0.204 469 K C 1.961 178.598 176.600 0.062 0.000 1.052 469 K CA 0.680 57.052 56.287 0.142 0.000 0.945 469 K CB -0.284 32.377 32.500 0.267 0.000 0.722 469 K HN 0.074 nan 8.250 nan 0.000 0.443 470 L N 1.139 122.167 121.223 -0.326 0.000 1.994 470 L HA -0.192 4.149 4.340 0.003 0.000 0.208 470 L C 2.445 179.131 176.870 -0.308 0.000 1.071 470 L CA 1.951 56.293 54.840 -0.830 0.000 0.745 470 L CB -0.899 40.692 42.059 -0.780 0.000 0.892 470 L HN 0.336 nan 8.230 nan 0.000 0.431 471 H N -0.238 118.687 119.070 -0.241 0.000 2.319 471 H HA -0.237 4.320 4.556 0.003 0.000 0.297 471 H C 2.163 177.357 175.328 -0.223 0.000 1.097 471 H CA 2.226 58.074 56.048 -0.333 0.000 1.285 471 H CB 0.105 29.555 29.762 -0.520 0.000 1.368 471 H HN 0.593 nan 8.280 nan 0.000 0.495 472 E N -0.035 120.178 120.200 0.023 0.000 2.058 472 E HA -0.169 4.183 4.350 0.003 0.000 0.194 472 E C 2.295 178.864 176.600 -0.052 0.000 0.997 472 E CA 1.356 57.754 56.400 -0.003 0.000 0.801 472 E CB 0.014 29.733 29.700 0.031 0.000 0.746 472 E HN 0.313 nan 8.360 nan 0.000 0.450 473 I N 1.419 121.978 120.570 -0.018 0.000 2.252 473 I HA -0.193 3.978 4.170 0.003 0.000 0.245 473 I C 2.477 178.518 176.117 -0.126 0.000 1.102 473 I CA 1.368 62.681 61.300 0.021 0.000 1.385 473 I CB -0.923 37.259 38.000 0.303 0.000 1.064 473 I HN 0.173 nan 8.210 nan 0.000 0.414 474 A N 0.371 123.079 122.820 -0.187 0.000 1.948 474 A HA -0.254 4.067 4.320 0.003 0.000 0.220 474 A C 2.303 179.730 177.584 -0.261 0.000 1.177 474 A CA 1.782 53.669 52.037 -0.251 0.000 0.636 474 A CB -0.554 18.267 19.000 -0.298 0.000 0.815 474 A HN 0.414 nan 8.150 nan 0.000 0.449 475 K N -0.479 119.767 120.400 -0.256 0.000 2.097 475 K HA -0.033 4.288 4.320 0.003 0.000 0.205 475 K C 1.927 178.435 176.600 -0.154 0.000 1.050 475 K CA 1.238 57.400 56.287 -0.209 0.000 0.938 475 K CB -0.564 31.824 32.500 -0.186 0.000 0.718 475 K HN 0.328 nan 8.250 nan 0.000 0.442 476 V N 1.770 121.595 119.914 -0.147 0.000 2.252 476 V HA -0.249 3.873 4.120 0.003 0.000 0.249 476 V C 2.475 178.446 176.094 -0.204 0.000 1.056 476 V CA 1.706 63.934 62.300 -0.120 0.000 1.022 476 V CB -0.446 31.339 31.823 -0.063 0.000 0.641 476 V HN 0.051 nan 8.190 nan 0.000 0.445 477 V N -0.350 119.305 119.914 -0.432 0.000 2.343 477 V HA -0.283 3.838 4.120 0.003 0.000 0.247 477 V C 2.535 178.491 176.094 -0.230 0.000 1.051 477 V CA 2.553 64.537 62.300 -0.526 0.000 1.036 477 V CB -1.124 30.306 31.823 -0.655 0.000 0.654 477 V HN 0.632 nan 8.190 nan 0.000 0.451 478 T N -0.066 114.381 114.554 -0.178 0.000 2.684 478 T HA -0.230 4.122 4.350 0.003 0.000 0.267 478 T C 2.058 176.729 174.700 -0.048 0.000 1.036 478 T CA 1.776 63.816 62.100 -0.100 0.000 1.148 478 T CB -0.270 68.534 68.868 -0.107 0.000 0.863 478 T HN 0.464 nan 8.240 nan 0.000 0.436 479 R N 0.963 121.441 120.500 -0.036 0.000 2.096 479 R HA -0.034 4.307 4.340 0.003 0.000 0.235 479 R C 2.422 178.759 176.300 0.061 0.000 1.127 479 R CA 1.297 57.408 56.100 0.019 0.000 0.968 479 R CB -0.365 29.957 30.300 0.038 0.000 0.861 479 R HN 0.333 nan 8.270 nan 0.000 0.440 480 N N 1.055 119.808 118.700 0.087 0.000 2.061 480 N HA -0.157 4.584 4.740 0.003 0.000 0.193 480 N C 1.808 177.362 175.510 0.074 0.000 1.030 480 N CA 1.283 54.386 53.050 0.088 0.000 0.856 480 N CB -0.326 38.321 38.487 0.266 0.000 1.023 480 N HN 0.170 nan 8.380 nan 0.000 0.424 481 L N 0.438 121.720 121.223 0.099 0.000 2.141 481 L HA -0.050 4.291 4.340 0.003 0.000 0.209 481 L C 1.926 178.823 176.870 0.044 0.000 1.094 481 L CA 0.679 55.572 54.840 0.089 0.000 0.763 481 L CB -0.351 41.740 42.059 0.053 0.000 0.908 481 L HN 0.234 nan 8.230 nan 0.000 0.437 482 N N 0.152 118.870 118.700 0.029 0.000 2.188 482 N HA -0.139 4.602 4.740 0.003 0.000 0.184 482 N C 1.964 177.490 175.510 0.028 0.000 1.018 482 N CA 1.030 54.097 53.050 0.030 0.000 0.858 482 N CB 0.025 38.527 38.487 0.026 0.000 0.989 482 N HN 0.329 nan 8.380 nan 0.000 0.426 483 R N 0.623 121.128 120.500 0.008 0.000 2.075 483 R HA -0.021 4.321 4.340 0.003 0.000 0.232 483 R C 2.190 178.474 176.300 -0.026 0.000 1.126 483 R CA 0.617 56.708 56.100 -0.015 0.000 0.963 483 R CB -0.558 29.698 30.300 -0.072 0.000 0.858 483 R HN 0.066 nan 8.270 nan 0.000 0.435 484 V N 1.820 121.714 119.914 -0.033 0.000 2.380 484 V HA -0.267 3.854 4.120 0.003 0.000 0.251 484 V C 2.346 178.444 176.094 0.007 0.000 1.063 484 V CA 1.720 64.003 62.300 -0.027 0.000 1.055 484 V CB -0.442 31.376 31.823 -0.007 0.000 0.657 484 V HN 0.270 nan 8.190 nan 0.000 0.455 485 I N 0.068 120.667 120.570 0.049 0.000 2.194 485 I HA -0.279 3.893 4.170 0.003 0.000 0.246 485 I C 2.153 178.354 176.117 0.140 0.000 1.093 485 I CA 1.831 63.203 61.300 0.120 0.000 1.355 485 I CB -0.425 37.641 38.000 0.111 0.000 1.046 485 I HN 0.353 nan 8.210 nan 0.000 0.413 486 D N 0.141 120.592 120.400 0.085 0.000 2.289 486 D HA -0.035 4.606 4.640 0.003 0.000 0.207 486 D C 2.045 178.384 176.300 0.065 0.000 0.966 486 D CA 0.782 54.836 54.000 0.091 0.000 0.868 486 D CB -0.001 40.840 40.800 0.068 0.000 0.943 486 D HN 0.324 nan 8.370 nan 0.000 0.514 487 R N 0.195 120.708 120.500 0.021 0.000 2.334 487 R HA 0.104 4.446 4.340 0.003 0.000 0.216 487 R C 0.349 176.630 176.300 -0.031 0.000 0.905 487 R CA -0.350 55.754 56.100 0.007 0.000 1.064 487 R CB 0.207 30.504 30.300 -0.005 0.000 1.046 487 R HN -0.049 nan 8.270 nan 0.000 0.508 488 N N 0.474 119.099 118.700 -0.126 0.000 2.518 488 N HA -0.093 4.649 4.740 0.003 0.000 0.266 488 N C -1.287 174.013 175.510 -0.351 0.000 1.196 488 N CA 0.116 52.981 53.050 -0.309 0.000 0.947 488 N CB 0.391 38.493 38.487 -0.641 0.000 1.098 488 N HN -0.031 nan 8.380 nan 0.000 0.450 489 Y N 3.483 123.604 120.300 -0.297 0.000 2.383 489 Y HA 0.261 4.813 4.550 0.003 0.000 0.344 489 Y C -1.002 174.766 175.900 -0.221 0.000 0.986 489 Y CA -0.491 57.496 58.100 -0.189 0.000 1.175 489 Y CB -0.033 38.396 38.460 -0.050 0.000 1.152 489 Y HN 0.455 nan 8.280 nan 0.000 0.511 490 Y N 8.189 128.209 120.300 -0.467 0.000 2.327 490 Y HA 0.243 4.795 4.550 0.003 0.000 0.336 490 Y C -1.240 174.410 175.900 -0.417 0.000 1.035 490 Y CA -2.463 55.485 58.100 -0.254 0.000 1.165 490 Y CB 0.726 39.097 38.460 -0.149 0.000 1.181 490 Y HN 0.540 nan 8.280 nan 0.000 0.494 491 P HA -0.067 nan 4.420 nan 0.000 0.225 491 P C -0.204 177.049 177.300 -0.079 0.000 1.156 491 P CA 1.024 64.079 63.100 -0.076 0.000 0.787 491 P CB 0.520 32.150 31.700 -0.117 0.000 0.802 492 V N -3.945 115.933 119.914 -0.061 0.000 2.971 492 V HA 0.446 4.567 4.120 0.003 0.000 0.309 492 V C 1.318 177.395 176.094 -0.029 0.000 1.130 492 V CA -0.854 61.418 62.300 -0.048 0.000 0.964 492 V CB 1.987 33.769 31.823 -0.068 0.000 1.029 492 V HN -0.240 nan 8.190 nan 0.000 0.427 493 E N 1.830 122.011 120.200 -0.032 0.000 2.204 493 E HA -0.190 4.161 4.350 0.003 0.000 0.195 493 E C 1.455 178.023 176.600 -0.052 0.000 0.990 493 E CA 2.246 58.622 56.400 -0.040 0.000 0.821 493 E CB -0.042 29.645 29.700 -0.021 0.000 0.750 493 E HN 0.893 nan 8.360 nan 0.000 0.477 494 E N -0.098 120.081 120.200 -0.034 0.000 2.153 494 E HA -0.086 4.266 4.350 0.003 0.000 0.194 494 E C 1.836 178.413 176.600 -0.039 0.000 0.988 494 E CA 1.327 57.710 56.400 -0.028 0.000 0.811 494 E CB -0.247 29.443 29.700 -0.017 0.000 0.746 494 E HN 0.435 nan 8.360 nan 0.000 0.466 495 A N 0.693 123.495 122.820 -0.029 0.000 1.935 495 A HA -0.050 4.272 4.320 0.003 0.000 0.214 495 A C 2.083 179.433 177.584 -0.390 0.000 1.178 495 A CA 0.947 52.971 52.037 -0.023 0.000 0.640 495 A CB -0.232 18.915 19.000 0.245 0.000 0.825 495 A HN 0.070 nan 8.150 nan 0.000 0.447 496 R N 0.239 120.411 120.500 -0.546 0.000 2.083 496 R HA -0.177 4.165 4.340 0.003 0.000 0.237 496 R C 2.243 178.267 176.300 -0.460 0.000 1.137 496 R CA 1.999 57.571 56.100 -0.880 0.000 0.951 496 R CB -0.282 29.777 30.300 -0.402 0.000 0.851 496 R HN 0.530 nan 8.270 nan 0.000 0.434 497 K N -0.066 120.187 120.400 -0.246 0.000 2.026 497 K HA -0.144 4.177 4.320 0.003 0.000 0.208 497 K C 2.167 178.670 176.600 -0.163 0.000 1.048 497 K CA 1.791 57.987 56.287 -0.153 0.000 0.929 497 K CB -0.269 32.186 32.500 -0.076 0.000 0.713 497 K HN 0.097 nan 8.250 nan 0.000 0.439 498 S N 0.723 116.353 115.700 -0.116 0.000 2.365 498 S HA -0.208 4.263 4.470 0.003 0.000 0.221 498 S C 1.849 176.366 174.600 -0.138 0.000 1.037 498 S CA 1.973 60.144 58.200 -0.049 0.000 1.060 498 S CB -0.495 62.730 63.200 0.041 0.000 0.974 498 S HN 0.406 nan 8.310 nan 0.000 0.427 499 N N 0.316 118.911 118.700 -0.175 0.000 2.188 499 N HA 0.048 4.790 4.740 0.003 0.000 0.184 499 N C 1.724 177.160 175.510 -0.124 0.000 1.018 499 N CA 1.229 54.205 53.050 -0.124 0.000 0.858 499 N CB -0.315 38.089 38.487 -0.138 0.000 0.989 499 N HN 0.345 nan 8.380 nan 0.000 0.426 500 M N 0.078 119.568 119.600 -0.184 0.000 2.296 500 M HA -0.007 4.475 4.480 0.003 0.000 0.265 500 M C 1.824 178.059 176.300 -0.109 0.000 1.064 500 M CA 1.054 56.292 55.300 -0.104 0.000 1.109 500 M CB -0.711 31.830 32.600 -0.098 0.000 1.396 500 M HN 0.136 nan 8.290 nan 0.000 0.430 501 R N -0.983 119.368 120.500 -0.248 0.000 2.062 501 R HA -0.071 4.271 4.340 0.003 0.000 0.226 501 R C 1.770 177.926 176.300 -0.240 0.000 1.125 501 R CA 1.047 56.933 56.100 -0.357 0.000 0.966 501 R CB 0.021 29.898 30.300 -0.706 0.000 0.861 501 R HN 0.492 nan 8.270 nan 0.000 0.433 502 H N -0.929 118.179 119.070 0.063 0.000 2.885 502 H HA 0.291 4.848 4.556 0.003 0.000 0.260 502 H C 0.061 175.263 175.328 -0.209 0.000 0.985 502 H CA -0.096 55.927 56.048 -0.041 0.000 1.210 502 H CB 0.571 30.302 29.762 -0.052 0.000 1.466 502 H HN 0.033 nan 8.280 nan 0.000 0.493 503 R N 0.614 121.106 120.500 -0.013 0.000 3.333 503 R HA -0.110 4.231 4.340 0.003 0.000 0.256 503 R C -2.555 173.710 176.300 -0.058 0.000 1.010 503 R CA 0.199 56.288 56.100 -0.019 0.000 0.680 503 R CB -1.726 28.587 30.300 0.022 0.000 1.102 503 R HN 0.380 nan 8.270 nan 0.000 0.440 504 P HA 0.313 nan 4.420 nan 0.000 0.274 504 P C -0.029 177.264 177.300 -0.012 0.000 1.246 504 P CA -0.106 62.966 63.100 -0.046 0.000 0.795 504 P CB 0.935 32.618 31.700 -0.028 0.000 1.006 505 I N -0.363 120.205 120.570 -0.003 0.000 3.006 505 I HA 0.558 4.729 4.170 0.003 0.000 0.306 505 I C -1.143 174.984 176.117 0.016 0.000 1.250 505 I CA -0.821 60.485 61.300 0.009 0.000 0.996 505 I CB 2.229 40.235 38.000 0.011 0.000 1.261 505 I HN 0.393 nan 8.210 nan 0.000 0.442 506 A N 5.497 128.327 122.820 0.017 0.000 2.702 506 A HA 0.706 5.027 4.320 0.003 0.000 0.305 506 A C -1.370 176.229 177.584 0.025 0.000 1.213 506 A CA -0.323 51.731 52.037 0.029 0.000 0.745 506 A CB 0.145 19.162 19.000 0.028 0.000 1.161 506 A HN 0.480 nan 8.150 nan 0.000 0.445 507 L N 1.738 122.976 121.223 0.027 0.000 2.397 507 L HA 0.660 5.001 4.340 0.003 0.000 0.271 507 L C 1.101 178.011 176.870 0.068 0.000 1.148 507 L CA 1.181 56.028 54.840 0.012 0.000 0.825 507 L CB 1.351 43.406 42.059 -0.007 0.000 1.117 507 L HN 0.771 nan 8.230 nan 0.000 0.456 508 G N 1.108 109.953 108.800 0.074 0.000 3.085 508 G HA2 0.762 4.724 3.960 0.003 0.000 0.264 508 G HA3 0.762 4.724 3.960 0.003 0.000 0.264 508 G C -1.295 173.682 174.900 0.128 0.000 1.206 508 G CA 0.115 45.306 45.100 0.153 0.000 0.809 508 G HN 0.719 nan 8.290 nan 0.000 0.592 509 V N -2.372 117.658 119.914 0.192 0.000 3.206 509 V HA 0.911 5.033 4.120 0.003 0.000 0.305 509 V C -1.246 174.943 176.094 0.158 0.000 1.257 509 V CA -0.692 61.696 62.300 0.146 0.000 1.057 509 V CB 1.385 33.275 31.823 0.111 0.000 1.075 509 V HN 1.272 nan 8.190 nan 0.000 0.443 510 Q N 0.637 120.512 119.800 0.125 0.000 2.553 510 Q HA 0.711 5.052 4.340 0.003 0.000 0.293 510 Q C 0.398 176.427 176.000 0.048 0.000 1.038 510 Q CA -0.653 55.218 55.803 0.114 0.000 0.777 510 Q CB 1.708 30.540 28.738 0.156 0.000 1.487 510 Q HN 2.561 nan 8.270 nan 0.000 0.426 511 G N 0.529 109.356 108.800 0.046 0.000 2.221 511 G HA2 -0.274 3.688 3.960 0.003 0.000 0.265 511 G HA3 -0.274 3.688 3.960 0.003 0.000 0.265 511 G C 0.273 175.079 174.900 -0.157 0.000 1.041 511 G CA 0.521 45.574 45.100 -0.078 0.000 0.807 511 G HN 0.595 nan 8.290 nan 0.000 0.502 512 L N -0.586 120.575 121.223 -0.103 0.000 1.989 512 L HA -0.078 4.263 4.340 0.003 0.000 0.211 512 L C 3.139 179.720 176.870 -0.481 0.000 1.071 512 L CA 2.657 57.312 54.840 -0.308 0.000 0.749 512 L CB -0.724 41.263 42.059 -0.120 0.000 0.890 512 L HN 0.540 nan 8.230 nan 0.000 0.431 513 A N -0.242 122.530 122.820 -0.080 0.000 1.908 513 A HA -0.289 4.032 4.320 0.003 0.000 0.218 513 A C 1.709 179.319 177.584 0.045 0.000 1.181 513 A CA 2.191 54.305 52.037 0.128 0.000 0.627 513 A CB -0.758 18.377 19.000 0.224 0.000 0.818 513 A HN 0.533 nan 8.150 nan 0.000 0.445 514 D N -0.777 119.625 120.400 0.004 0.000 2.104 514 D HA -0.109 4.532 4.640 0.003 0.000 0.194 514 D C 2.009 178.154 176.300 -0.259 0.000 0.994 514 D CA 1.948 55.903 54.000 -0.075 0.000 0.830 514 D CB -0.438 40.378 40.800 0.028 0.000 0.959 514 D HN 0.391 nan 8.370 nan 0.000 0.452 515 T N 0.392 114.793 114.554 -0.255 0.000 2.635 515 T HA -0.185 4.166 4.350 0.003 0.000 0.267 515 T C 1.576 176.215 174.700 -0.103 0.000 1.040 515 T CA 0.995 62.964 62.100 -0.218 0.000 1.156 515 T CB -0.488 68.204 68.868 -0.295 0.000 0.863 515 T HN 0.043 nan 8.240 nan 0.000 0.430 516 F N 1.145 121.026 119.950 -0.115 0.000 2.095 516 F HA -0.027 4.502 4.527 0.003 0.000 0.298 516 F C 2.467 178.185 175.800 -0.137 0.000 1.104 516 F CA 0.710 58.639 58.000 -0.117 0.000 1.232 516 F CB -1.129 37.826 39.000 -0.075 0.000 0.987 516 F HN 0.159 nan 8.300 nan 0.000 0.475 517 M N -1.102 118.509 119.600 0.019 0.000 2.117 517 M HA -0.196 4.286 4.480 0.003 0.000 0.262 517 M C 2.161 178.341 176.300 -0.201 0.000 1.065 517 M CA 1.083 56.313 55.300 -0.116 0.000 1.114 517 M CB -0.568 31.954 32.600 -0.129 0.000 1.361 517 M HN 0.065 nan 8.290 nan 0.000 0.408 518 L N 0.376 121.403 121.223 -0.326 0.000 2.079 518 L HA -0.159 4.183 4.340 0.003 0.000 0.210 518 L C 2.024 178.851 176.870 -0.072 0.000 1.081 518 L CA 1.889 56.598 54.840 -0.218 0.000 0.752 518 L CB -0.937 40.999 42.059 -0.203 0.000 0.896 518 L HN 0.355 nan 8.230 nan 0.000 0.433 519 L N -1.259 119.941 121.223 -0.038 0.000 2.592 519 L HA 0.093 4.434 4.340 0.003 0.000 0.227 519 L C 0.678 177.538 176.870 -0.016 0.000 1.127 519 L CA -0.099 54.741 54.840 -0.000 0.000 0.884 519 L CB -0.015 42.065 42.059 0.035 0.000 1.065 519 L HN 0.264 nan 8.230 nan 0.000 0.457 520 R N -0.007 120.469 120.500 -0.041 0.000 3.774 520 R HA -0.132 4.209 4.340 0.003 0.000 0.320 520 R C -0.509 175.741 176.300 -0.083 0.000 1.175 520 R CA 0.568 56.628 56.100 -0.066 0.000 0.849 520 R CB -2.448 27.827 30.300 -0.042 0.000 1.365 520 R HN 0.321 nan 8.270 nan 0.000 0.502 521 L N 1.442 122.618 121.223 -0.079 0.000 2.272 521 L HA 0.431 4.772 4.340 0.003 0.000 0.289 521 L C -1.938 174.834 176.870 -0.162 0.000 1.032 521 L CA -2.137 52.619 54.840 -0.141 0.000 0.810 521 L CB 1.025 42.961 42.059 -0.205 0.000 1.205 521 L HN -0.334 nan 8.230 nan 0.000 0.422 522 P HA -0.055 nan 4.420 nan 0.000 0.267 522 P C 0.399 177.598 177.300 -0.168 0.000 1.201 522 P CA 0.028 63.065 63.100 -0.104 0.000 0.775 522 P CB 0.535 32.188 31.700 -0.079 0.000 0.854 523 F N 2.309 122.169 119.950 -0.151 0.000 2.171 523 F HA -0.184 4.344 4.527 0.002 0.000 0.300 523 F C 1.465 177.143 175.800 -0.203 0.000 1.090 523 F CA 1.815 59.719 58.000 -0.161 0.000 1.293 523 F CB -0.124 38.912 39.000 0.060 0.000 1.013 523 F HN 0.293 nan 8.300 nan 0.000 0.486 524 D N -0.553 119.881 120.400 0.057 0.000 2.325 524 D HA 0.048 4.689 4.640 0.003 0.000 0.234 524 D C 0.496 176.746 176.300 -0.083 0.000 1.122 524 D CA 0.304 54.313 54.000 0.016 0.000 0.850 524 D CB -1.044 39.801 40.800 0.075 0.000 0.921 524 D HN 0.187 nan 8.370 nan 0.000 0.513 525 S N -0.710 114.882 115.700 -0.180 0.000 2.610 525 S HA 0.229 4.700 4.470 0.003 0.000 0.273 525 S C 1.109 175.598 174.600 -0.184 0.000 1.274 525 S CA -0.680 57.420 58.200 -0.166 0.000 1.023 525 S CB 2.394 65.481 63.200 -0.189 0.000 0.962 525 S HN -0.084 nan 8.310 nan 0.000 0.523 526 E N 1.231 121.355 120.200 -0.125 0.000 2.118 526 E HA -0.186 4.165 4.350 0.003 0.000 0.195 526 E C 1.439 177.952 176.600 -0.145 0.000 0.992 526 E CA 1.883 58.216 56.400 -0.111 0.000 0.804 526 E CB -0.370 29.289 29.700 -0.069 0.000 0.741 526 E HN 0.813 nan 8.360 nan 0.000 0.458 527 E N -0.158 119.946 120.200 -0.160 0.000 2.072 527 E HA -0.057 4.295 4.350 0.003 0.000 0.191 527 E C 1.924 178.374 176.600 -0.250 0.000 0.985 527 E CA 1.334 57.637 56.400 -0.161 0.000 0.801 527 E CB -0.441 29.180 29.700 -0.131 0.000 0.750 527 E HN 0.379 nan 8.360 nan 0.000 0.452 528 A N 0.948 123.505 122.820 -0.437 0.000 1.898 528 A HA -0.158 4.164 4.320 0.003 0.000 0.216 528 A C 2.139 179.402 177.584 -0.534 0.000 1.181 528 A CA 1.529 53.058 52.037 -0.846 0.000 0.620 528 A CB -0.440 17.676 19.000 -1.473 0.000 0.819 528 A HN 0.133 nan 8.150 nan 0.000 0.442 529 R N -0.428 119.860 120.500 -0.353 0.000 2.096 529 R HA -0.125 4.217 4.340 0.003 0.000 0.240 529 R C 2.047 178.258 176.300 -0.148 0.000 1.139 529 R CA 1.822 57.803 56.100 -0.197 0.000 0.952 529 R CB -0.419 29.797 30.300 -0.140 0.000 0.854 529 R HN 0.522 nan 8.270 nan 0.000 0.436 530 L N 0.470 121.594 121.223 -0.164 0.000 2.056 530 L HA -0.176 4.165 4.340 0.003 0.000 0.207 530 L C 2.378 179.136 176.870 -0.188 0.000 1.078 530 L CA 0.716 55.435 54.840 -0.202 0.000 0.749 530 L CB -0.247 41.708 42.059 -0.173 0.000 0.901 530 L HN 0.313 nan 8.230 nan 0.000 0.433 531 L N 0.263 121.432 121.223 -0.091 0.000 2.083 531 L HA -0.235 4.107 4.340 0.003 0.000 0.209 531 L C 2.087 178.998 176.870 0.068 0.000 1.083 531 L CA 1.854 56.705 54.840 0.018 0.000 0.752 531 L CB -0.900 41.205 42.059 0.077 0.000 0.899 531 L HN 0.290 nan 8.230 nan 0.000 0.433 532 N N -0.170 118.603 118.700 0.120 0.000 2.043 532 N HA -0.234 4.507 4.740 0.003 0.000 0.193 532 N C 1.835 177.473 175.510 0.213 0.000 1.037 532 N CA 2.273 55.451 53.050 0.214 0.000 0.851 532 N CB -0.310 38.268 38.487 0.152 0.000 1.027 532 N HN 0.473 nan 8.380 nan 0.000 0.422 533 I N 0.577 121.176 120.570 0.049 0.000 2.179 533 I HA -0.306 3.866 4.170 0.003 0.000 0.242 533 I C 2.469 178.539 176.117 -0.078 0.000 1.088 533 I CA 1.348 62.667 61.300 0.032 0.000 1.357 533 I CB -0.439 37.506 38.000 -0.092 0.000 1.051 533 I HN 0.444 nan 8.210 nan 0.000 0.409 534 Q N 0.815 120.490 119.800 -0.208 0.000 2.245 534 Q HA -0.121 4.220 4.340 0.003 0.000 0.201 534 Q C 2.213 178.190 176.000 -0.038 0.000 0.955 534 Q CA 1.334 56.970 55.803 -0.278 0.000 0.870 534 Q CB -0.331 28.048 28.738 -0.597 0.000 0.945 534 Q HN 0.499 nan 8.270 nan 0.000 0.461 535 I N 0.319 120.941 120.570 0.086 0.000 2.142 535 I HA -0.233 3.939 4.170 0.003 0.000 0.240 535 I C 1.860 177.865 176.117 -0.188 0.000 1.078 535 I CA 1.390 62.700 61.300 0.016 0.000 1.343 535 I CB -0.206 37.687 38.000 -0.179 0.000 1.046 535 I HN 0.082 nan 8.210 nan 0.000 0.405 536 F N 0.707 120.635 119.950 -0.036 0.000 2.234 536 F HA -0.166 4.362 4.527 0.003 0.000 0.299 536 F C 2.571 178.276 175.800 -0.159 0.000 1.087 536 F CA 1.301 59.274 58.000 -0.046 0.000 1.340 536 F CB -0.403 38.601 39.000 0.006 0.000 1.031 536 F HN 0.111 nan 8.300 nan 0.000 0.500 537 E N -0.122 119.877 120.200 -0.335 0.000 2.077 537 E HA -0.250 4.101 4.350 0.003 0.000 0.193 537 E C 2.319 178.933 176.600 0.024 0.000 0.989 537 E CA 1.740 57.850 56.400 -0.483 0.000 0.800 537 E CB -0.208 29.208 29.700 -0.473 0.000 0.746 537 E HN 0.344 nan 8.360 nan 0.000 0.452 538 T N -0.078 114.487 114.554 0.018 0.000 2.821 538 T HA -0.091 4.261 4.350 0.003 0.000 0.267 538 T C 1.972 176.532 174.700 -0.233 0.000 1.046 538 T CA 1.242 63.252 62.100 -0.151 0.000 1.139 538 T CB -0.274 68.733 68.868 0.231 0.000 0.871 538 T HN 0.200 nan 8.240 nan 0.000 0.454 539 I N -0.393 120.100 120.570 -0.128 0.000 2.252 539 I HA -0.055 4.117 4.170 0.003 0.000 0.245 539 I C 2.357 178.473 176.117 -0.002 0.000 1.102 539 I CA 1.408 62.626 61.300 -0.137 0.000 1.385 539 I CB -0.492 37.419 38.000 -0.148 0.000 1.064 539 I HN 0.264 nan 8.210 nan 0.000 0.414 540 Y N 1.017 121.340 120.300 0.038 0.000 2.200 540 Y HA -0.267 4.285 4.550 0.003 0.000 0.290 540 Y C 2.776 178.795 175.900 0.199 0.000 1.137 540 Y CA 1.584 59.807 58.100 0.205 0.000 1.163 540 Y CB -0.771 37.956 38.460 0.444 0.000 0.988 540 Y HN 0.201 nan 8.280 nan 0.000 0.518 541 H N -0.086 118.939 119.070 -0.076 0.000 2.321 541 H HA -0.151 4.406 4.556 0.002 0.000 0.300 541 H C 2.118 177.099 175.328 -0.578 0.000 1.087 541 H CA 1.667 57.369 56.048 -0.577 0.000 1.319 541 H CB -0.242 28.988 29.762 -0.886 0.000 1.379 541 H HN 0.426 nan 8.280 nan 0.000 0.501 542 A N 0.631 123.044 122.820 -0.678 0.000 1.877 542 A HA -0.206 4.115 4.320 0.003 0.000 0.216 542 A C 2.841 180.120 177.584 -0.510 0.000 1.186 542 A CA 2.482 53.922 52.037 -0.994 0.000 0.620 542 A CB -0.990 17.367 19.000 -1.073 0.000 0.822 542 A HN 0.673 nan 8.150 nan 0.000 0.443 543 S N -0.699 114.814 115.700 -0.312 0.000 2.370 543 S HA -0.199 4.272 4.470 0.003 0.000 0.226 543 S C 1.952 176.454 174.600 -0.164 0.000 1.033 543 S CA 1.939 60.038 58.200 -0.167 0.000 1.011 543 S CB -0.481 62.709 63.200 -0.016 0.000 0.852 543 S HN 0.364 nan 8.310 nan 0.000 0.457 544 M N 1.468 120.932 119.600 -0.226 0.000 2.200 544 M HA 0.097 4.579 4.480 0.003 0.000 0.265 544 M C 2.418 178.586 176.300 -0.220 0.000 1.066 544 M CA 1.510 56.690 55.300 -0.200 0.000 1.127 544 M CB -1.328 31.107 32.600 -0.276 0.000 1.379 544 M HN 0.615 nan 8.290 nan 0.000 0.420 545 E N 0.406 120.402 120.200 -0.339 0.000 2.051 545 E HA -0.143 4.209 4.350 0.003 0.000 0.192 545 E C 1.974 178.470 176.600 -0.173 0.000 0.991 545 E CA 1.382 57.619 56.400 -0.270 0.000 0.799 545 E CB 0.106 29.630 29.700 -0.294 0.000 0.748 545 E HN 0.408 nan 8.360 nan 0.000 0.449 546 A N 0.336 123.045 122.820 -0.185 0.000 1.930 546 A HA -0.148 4.173 4.320 0.003 0.000 0.217 546 A C 2.311 179.841 177.584 -0.090 0.000 1.175 546 A CA 1.716 53.676 52.037 -0.129 0.000 0.627 546 A CB -0.682 18.234 19.000 -0.139 0.000 0.815 546 A HN 0.318 nan 8.150 nan 0.000 0.443 547 S N -1.561 114.089 115.700 -0.083 0.000 2.402 547 S HA -0.165 4.307 4.470 0.003 0.000 0.229 547 S C 1.991 176.561 174.600 -0.050 0.000 1.021 547 S CA 1.278 59.452 58.200 -0.043 0.000 0.974 547 S CB -0.779 62.414 63.200 -0.011 0.000 0.800 547 S HN 0.715 nan 8.310 nan 0.000 0.484 548 C N 1.538 120.796 119.300 -0.069 0.000 2.453 548 C HA 0.037 4.498 4.460 0.003 0.000 0.277 548 C C 2.398 177.337 174.990 -0.084 0.000 1.262 548 C CA 1.222 60.198 59.018 -0.070 0.000 1.718 548 C CB -1.472 26.235 27.740 -0.055 0.000 2.031 548 C HN 0.690 nan 8.230 nan 0.000 0.480 549 E N 0.431 120.579 120.200 -0.086 0.000 2.070 549 E HA -0.246 4.105 4.350 0.003 0.000 0.197 549 E C 2.044 178.598 176.600 -0.076 0.000 1.004 549 E CA 1.692 58.039 56.400 -0.088 0.000 0.805 549 E CB -0.277 29.378 29.700 -0.074 0.000 0.744 549 E HN 0.667 nan 8.360 nan 0.000 0.451 550 L N 0.330 121.519 121.223 -0.057 0.000 2.083 550 L HA -0.189 4.153 4.340 0.003 0.000 0.209 550 L C 2.557 179.401 176.870 -0.044 0.000 1.083 550 L CA 0.991 55.809 54.840 -0.038 0.000 0.752 550 L CB -0.467 41.581 42.059 -0.018 0.000 0.899 550 L HN 0.165 nan 8.230 nan 0.000 0.433 551 A N -0.363 122.419 122.820 -0.063 0.000 1.969 551 A HA -0.220 4.101 4.320 0.003 0.000 0.218 551 A C 2.208 179.745 177.584 -0.079 0.000 1.169 551 A CA 1.349 53.335 52.037 -0.086 0.000 0.635 551 A CB -0.375 18.535 19.000 -0.150 0.000 0.810 551 A HN 0.500 nan 8.150 nan 0.000 0.445 552 Q N -0.260 119.478 119.800 -0.104 0.000 2.224 552 Q HA -0.113 4.229 4.340 0.003 0.000 0.203 552 Q C 1.898 177.846 176.000 -0.086 0.000 0.970 552 Q CA 1.436 57.155 55.803 -0.140 0.000 0.865 552 Q CB -0.109 28.459 28.738 -0.284 0.000 0.922 552 Q HN 0.640 nan 8.270 nan 0.000 0.445 553 K N 0.358 120.718 120.400 -0.066 0.000 2.029 553 K HA -0.048 4.273 4.320 0.003 0.000 0.205 553 K C 0.999 177.584 176.600 -0.024 0.000 1.042 553 K CA 1.110 57.373 56.287 -0.041 0.000 0.949 553 K CB 0.223 32.703 32.500 -0.033 0.000 0.740 553 K HN 0.107 nan 8.250 nan 0.000 0.442 554 D N -0.553 119.835 120.400 -0.019 0.000 2.398 554 D HA 0.145 4.786 4.640 0.003 0.000 0.210 554 D C 0.351 176.648 176.300 -0.006 0.000 1.094 554 D CA 0.367 54.364 54.000 -0.005 0.000 0.839 554 D CB 1.124 41.928 40.800 0.007 0.000 0.963 554 D HN 0.353 nan 8.370 nan 0.000 0.506 555 G N 1.977 110.764 108.800 -0.023 0.000 2.675 555 G HA2 -0.134 3.828 3.960 0.003 0.000 0.686 555 G HA3 -0.134 3.828 3.960 0.003 0.000 0.686 555 G C -3.027 171.837 174.900 -0.059 0.000 1.215 555 G CA -1.199 43.882 45.100 -0.033 0.000 0.777 555 G HN -0.135 nan 8.290 nan 0.000 0.638 556 P HA 0.412 nan 4.420 nan 0.000 0.272 556 P C 0.278 177.536 177.300 -0.070 0.000 1.240 556 P CA -0.365 62.594 63.100 -0.234 0.000 0.791 556 P CB 0.154 31.543 31.700 -0.519 0.000 0.978 557 Y N -1.342 118.965 120.300 0.012 0.000 2.459 557 Y HA 0.096 4.647 4.550 0.002 0.000 0.349 557 Y C 1.605 177.577 175.900 0.121 0.000 1.266 557 Y CA -0.079 58.067 58.100 0.076 0.000 1.483 557 Y CB -0.323 38.205 38.460 0.112 0.000 1.362 557 Y HN 0.444 nan 8.280 nan 0.000 0.628 558 E N -0.138 120.196 120.200 0.224 0.000 2.150 558 E HA -0.147 4.205 4.350 0.003 0.000 0.193 558 E C 1.104 177.766 176.600 0.104 0.000 0.985 558 E CA 1.610 58.077 56.400 0.111 0.000 0.814 558 E CB 0.013 29.765 29.700 0.087 0.000 0.752 558 E HN 0.776 nan 8.360 nan 0.000 0.466 559 T N -0.643 114.051 114.554 0.234 0.000 3.243 559 T HA 0.074 4.426 4.350 0.003 0.000 0.264 559 T C 0.655 175.367 174.700 0.021 0.000 1.000 559 T CA -0.460 61.766 62.100 0.211 0.000 0.901 559 T CB -0.428 68.696 68.868 0.427 0.000 1.083 559 T HN 0.154 nan 8.240 nan 0.000 0.559 560 F N 1.803 121.372 119.950 -0.635 0.000 2.186 560 F HA 0.241 4.770 4.527 0.003 0.000 0.299 560 F C 1.139 176.778 175.800 -0.270 0.000 1.090 560 F CA 0.578 58.069 58.000 -0.849 0.000 1.307 560 F CB -0.008 38.393 39.000 -0.998 0.000 1.019 560 F HN 0.168 nan 8.300 nan 0.000 0.489 561 Q N 0.743 120.371 119.800 -0.287 0.000 2.274 561 Q HA 0.218 4.559 4.340 0.003 0.000 0.280 561 Q C 1.044 176.898 176.000 -0.244 0.000 1.047 561 Q CA 0.862 56.497 55.803 -0.280 0.000 0.907 561 Q CB 0.421 29.107 28.738 -0.088 0.000 1.171 561 Q HN 0.698 nan 8.270 nan 0.000 0.381 562 G N 2.048 110.685 108.800 -0.272 0.000 2.195 562 G HA2 -0.306 3.656 3.960 0.003 0.000 0.246 562 G HA3 -0.306 3.656 3.960 0.003 0.000 0.246 562 G C 0.242 175.034 174.900 -0.180 0.000 0.984 562 G CA 0.253 45.246 45.100 -0.177 0.000 0.633 562 G HN 0.728 nan 8.290 nan 0.000 0.525 563 S N 0.591 116.133 115.700 -0.264 0.000 2.585 563 S HA 0.544 5.015 4.470 0.003 0.000 0.273 563 S C -0.694 173.812 174.600 -0.156 0.000 1.339 563 S CA -0.377 57.722 58.200 -0.169 0.000 1.028 563 S CB 1.900 65.028 63.200 -0.121 0.000 0.906 563 S HN 0.019 nan 8.310 nan 0.000 0.528 564 P HA -0.139 nan 4.420 nan 0.000 0.217 564 P C 1.514 178.783 177.300 -0.051 0.000 1.151 564 P CA 2.066 65.132 63.100 -0.056 0.000 0.849 564 P CB -0.230 31.453 31.700 -0.028 0.000 0.787 565 A N -0.099 122.711 122.820 -0.017 0.000 1.969 565 A HA -0.155 4.167 4.320 0.003 0.000 0.218 565 A C 2.308 179.896 177.584 0.007 0.000 1.169 565 A CA 1.967 54.040 52.037 0.060 0.000 0.635 565 A CB -1.570 17.566 19.000 0.227 0.000 0.810 565 A HN 0.341 nan 8.150 nan 0.000 0.445 566 S N -0.760 114.749 115.700 -0.319 0.000 2.442 566 S HA -0.138 4.334 4.470 0.003 0.000 0.236 566 S C 1.338 175.860 174.600 -0.130 0.000 1.007 566 S CA 1.241 59.190 58.200 -0.418 0.000 0.965 566 S CB -0.196 62.491 63.200 -0.855 0.000 0.773 566 S HN 0.568 nan 8.310 nan 0.000 0.504 567 Q N 0.399 120.139 119.800 -0.099 0.000 2.219 567 Q HA 0.338 4.680 4.340 0.003 0.000 0.209 567 Q C 1.231 177.223 176.000 -0.012 0.000 0.854 567 Q CA 0.537 56.310 55.803 -0.050 0.000 0.960 567 Q CB 0.347 29.049 28.738 -0.061 0.000 1.116 567 Q HN 0.751 nan 8.270 nan 0.000 0.500 568 G N 1.579 110.385 108.800 0.010 0.000 2.132 568 G HA2 -0.248 3.714 3.960 0.003 0.000 0.234 568 G HA3 -0.248 3.714 3.960 0.003 0.000 0.234 568 G C 0.100 174.999 174.900 -0.001 0.000 0.989 568 G CA -0.168 44.952 45.100 0.033 0.000 0.676 568 G HN 0.352 nan 8.290 nan 0.000 0.522 569 I N 1.879 122.432 120.570 -0.027 0.000 2.287 569 I HA 0.377 4.549 4.170 0.003 0.000 0.290 569 I C 1.033 177.092 176.117 -0.096 0.000 1.069 569 I CA -0.612 60.646 61.300 -0.071 0.000 1.237 569 I CB 0.472 38.439 38.000 -0.055 0.000 1.418 569 I HN 0.016 nan 8.210 nan 0.000 0.481 570 L N 4.533 125.619 121.223 -0.229 0.000 2.472 570 L HA 0.268 4.609 4.340 0.003 0.000 0.256 570 L C 1.469 178.118 176.870 -0.368 0.000 1.111 570 L CA -0.526 54.143 54.840 -0.285 0.000 0.800 570 L CB 0.479 42.223 42.059 -0.525 0.000 1.286 570 L HN 0.444 nan 8.230 nan 0.000 0.479 571 Q N 0.848 120.527 119.800 -0.201 0.000 2.050 571 Q HA -0.205 4.137 4.340 0.003 0.000 0.202 571 Q C 1.739 177.673 176.000 -0.110 0.000 0.980 571 Q CA 2.268 58.008 55.803 -0.106 0.000 0.840 571 Q CB -0.390 28.240 28.738 -0.179 0.000 0.898 571 Q HN 0.580 nan 8.270 nan 0.000 0.424 572 F N -0.666 119.226 119.950 -0.096 0.000 2.269 572 F HA -0.022 4.506 4.527 0.002 0.000 0.301 572 F C 1.391 177.168 175.800 -0.038 0.000 1.082 572 F CA 1.026 58.899 58.000 -0.212 0.000 1.360 572 F CB -0.579 38.164 39.000 -0.428 0.000 1.041 572 F HN 0.016 nan 8.300 nan 0.000 0.512 573 D N 1.232 121.483 120.400 -0.248 0.000 2.144 573 D HA -0.137 4.505 4.640 0.003 0.000 0.200 573 D C 2.145 178.449 176.300 0.006 0.000 0.978 573 D CA 1.548 55.508 54.000 -0.066 0.000 0.833 573 D CB -0.302 40.395 40.800 -0.171 0.000 0.961 573 D HN 0.441 nan 8.370 nan 0.000 0.470 574 M N -1.134 118.473 119.600 0.011 0.000 2.476 574 M HA -0.075 4.407 4.480 0.003 0.000 0.262 574 M C 1.012 177.296 176.300 -0.027 0.000 1.079 574 M CA 0.776 56.071 55.300 -0.007 0.000 1.104 574 M CB -0.012 32.569 32.600 -0.031 0.000 1.409 574 M HN 0.053 nan 8.290 nan 0.000 0.467 575 W N 0.408 121.647 121.300 -0.102 0.000 3.278 575 W HA 0.126 4.787 4.660 0.003 0.000 0.308 575 W C 0.007 176.480 176.519 -0.075 0.000 1.253 575 W CA -0.308 56.977 57.345 -0.099 0.000 1.759 575 W CB 0.009 29.397 29.460 -0.119 0.000 1.093 575 W HN 0.215 nan 8.180 nan 0.000 0.648 576 D N 0.938 121.414 120.400 0.126 0.000 2.723 576 D HA -0.197 4.445 4.640 0.003 0.000 0.236 576 D C -0.147 176.204 176.300 0.086 0.000 1.138 576 D CA 0.956 55.001 54.000 0.074 0.000 0.676 576 D CB -1.310 39.505 40.800 0.024 0.000 1.069 576 D HN 0.342 nan 8.370 nan 0.000 0.430 577 Q N -0.392 119.481 119.800 0.121 0.000 2.397 577 Q HA 0.432 4.773 4.340 0.003 0.000 0.275 577 Q C -0.148 175.909 176.000 0.094 0.000 1.090 577 Q CA -0.825 55.022 55.803 0.073 0.000 0.809 577 Q CB 2.417 31.165 28.738 0.017 0.000 1.362 577 Q HN -0.041 nan 8.270 nan 0.000 0.431 578 K N 2.358 122.767 120.400 0.015 0.000 2.270 578 K HA 0.293 4.615 4.320 0.003 0.000 0.276 578 K C -2.115 174.355 176.600 -0.218 0.000 1.023 578 K CA -1.312 54.945 56.287 -0.050 0.000 0.955 578 K CB 0.281 32.762 32.500 -0.031 0.000 0.975 578 K HN 0.355 nan 8.250 nan 0.000 0.471 579 P HA -0.067 nan 4.420 nan 0.000 0.274 579 P C -0.053 177.223 177.300 -0.041 0.000 1.246 579 P CA -0.155 62.644 63.100 -0.502 0.000 0.795 579 P CB 0.451 31.468 31.700 -1.138 0.000 1.006 580 Y N 1.112 121.452 120.300 0.068 0.000 2.352 580 Y HA 0.021 4.573 4.550 0.002 0.000 0.292 580 Y C 1.657 177.564 175.900 0.012 0.000 1.136 580 Y CA 2.057 60.180 58.100 0.038 0.000 1.227 580 Y CB -0.568 37.919 38.460 0.044 0.000 0.991 580 Y HN 0.686 nan 8.280 nan 0.000 0.545 581 G N 0.514 109.336 108.800 0.036 0.000 2.132 581 G HA2 -0.350 3.612 3.960 0.003 0.000 0.228 581 G HA3 -0.350 3.612 3.960 0.003 0.000 0.228 581 G C 0.899 175.684 174.900 -0.191 0.000 1.000 581 G CA 0.385 45.459 45.100 -0.044 0.000 0.693 581 G HN 0.510 nan 8.290 nan 0.000 0.515 582 M N -1.327 118.194 119.600 -0.133 0.000 2.296 582 M HA 0.205 4.686 4.480 0.003 0.000 0.265 582 M C 0.671 176.434 176.300 -0.896 0.000 1.064 582 M CA 1.222 56.253 55.300 -0.447 0.000 1.109 582 M CB 0.033 32.379 32.600 -0.424 0.000 1.396 582 M HN 0.362 nan 8.290 nan 0.000 0.430 583 W N -0.040 121.048 121.300 -0.354 0.000 2.719 583 W HA 0.297 4.958 4.660 0.002 0.000 0.352 583 W C -0.499 175.699 176.519 -0.535 0.000 1.085 583 W CA -0.863 56.074 57.345 -0.679 0.000 1.187 583 W CB 0.389 29.015 29.460 -1.389 0.000 1.417 583 W HN -0.121 nan 8.180 nan 0.000 0.557 584 D N 1.036 121.308 120.400 -0.214 0.000 2.383 584 D HA 0.038 4.679 4.640 0.003 0.000 0.245 584 D C 0.118 176.480 176.300 0.103 0.000 1.263 584 D CA -0.103 53.889 54.000 -0.013 0.000 0.936 584 D CB 0.259 41.073 40.800 0.023 0.000 1.053 584 D HN 0.398 nan 8.370 nan 0.000 0.507 585 W N 2.077 123.532 121.300 0.259 0.000 2.584 585 W HA -0.010 4.652 4.660 0.003 0.000 0.264 585 W C 1.673 178.334 176.519 0.237 0.000 1.264 585 W CA -0.204 57.335 57.345 0.324 0.000 1.306 585 W CB 0.398 30.074 29.460 0.360 0.000 1.110 585 W HN 0.333 nan 8.180 nan 0.000 0.606 586 D N -0.674 119.949 120.400 0.372 0.000 2.123 586 D HA -0.126 4.516 4.640 0.003 0.000 0.200 586 D C 2.100 178.514 176.300 0.190 0.000 0.976 586 D CA 1.758 55.909 54.000 0.252 0.000 0.831 586 D CB -0.867 40.039 40.800 0.176 0.000 0.974 586 D HN -0.019 nan 8.370 nan 0.000 0.469 587 T N 1.445 116.095 114.554 0.161 0.000 2.746 587 T HA -0.127 4.224 4.350 0.003 0.000 0.267 587 T C 1.858 176.631 174.700 0.122 0.000 1.039 587 T CA 0.472 62.645 62.100 0.121 0.000 1.142 587 T CB -0.321 68.606 68.868 0.097 0.000 0.866 587 T HN 0.008 nan 8.240 nan 0.000 0.444 588 L N 1.558 122.864 121.223 0.139 0.000 1.989 588 L HA -0.034 4.308 4.340 0.003 0.000 0.211 588 L C 2.506 179.452 176.870 0.127 0.000 1.071 588 L CA 1.827 56.711 54.840 0.074 0.000 0.749 588 L CB -0.720 41.325 42.059 -0.023 0.000 0.890 588 L HN 0.087 nan 8.230 nan 0.000 0.431 589 R N -0.449 120.177 120.500 0.211 0.000 2.091 589 R HA -0.229 4.113 4.340 0.003 0.000 0.238 589 R C 2.467 178.847 176.300 0.133 0.000 1.136 589 R CA 1.917 58.129 56.100 0.187 0.000 0.959 589 R CB -0.270 30.161 30.300 0.218 0.000 0.856 589 R HN 0.418 nan 8.270 nan 0.000 0.437 590 K N 0.295 120.767 120.400 0.121 0.000 2.020 590 K HA -0.207 4.114 4.320 0.003 0.000 0.212 590 K C 1.393 178.040 176.600 0.078 0.000 1.050 590 K CA 2.277 58.616 56.287 0.087 0.000 0.929 590 K CB -0.159 32.390 32.500 0.082 0.000 0.714 590 K HN 0.176 nan 8.250 nan 0.000 0.443 591 D N 0.595 121.057 120.400 0.103 0.000 2.144 591 D HA -0.143 4.499 4.640 0.003 0.000 0.199 591 D C 1.970 178.354 176.300 0.140 0.000 0.984 591 D CA 1.094 55.186 54.000 0.153 0.000 0.834 591 D CB -0.158 40.729 40.800 0.145 0.000 0.955 591 D HN 0.334 nan 8.370 nan 0.000 0.465 592 I N 0.333 120.968 120.570 0.109 0.000 2.315 592 I HA -0.226 3.946 4.170 0.003 0.000 0.248 592 I C 2.366 178.582 176.117 0.166 0.000 1.117 592 I CA 0.840 62.209 61.300 0.116 0.000 1.404 592 I CB -0.113 37.971 38.000 0.141 0.000 1.071 592 I HN -0.038 nan 8.210 nan 0.000 0.419 593 M N -0.153 119.530 119.600 0.139 0.000 2.254 593 M HA -0.156 4.325 4.480 0.003 0.000 0.265 593 M C 2.271 178.613 176.300 0.070 0.000 1.066 593 M CA 1.391 56.775 55.300 0.140 0.000 1.123 593 M CB -0.269 32.379 32.600 0.080 0.000 1.388 593 M HN -0.008 nan 8.290 nan 0.000 0.425 594 K N 0.168 120.539 120.400 -0.048 0.000 2.031 594 K HA -0.106 4.216 4.320 0.003 0.000 0.205 594 K C 1.112 177.503 176.600 -0.349 0.000 1.049 594 K CA 1.689 57.823 56.287 -0.255 0.000 0.939 594 K CB 0.013 32.241 32.500 -0.454 0.000 0.717 594 K HN 0.429 nan 8.250 nan 0.000 0.438 595 H N -1.728 117.330 119.070 -0.020 0.000 3.046 595 H HA 0.377 4.935 4.556 0.003 0.000 0.262 595 H C 0.348 175.530 175.328 -0.242 0.000 1.044 595 H CA -0.029 55.965 56.048 -0.090 0.000 1.209 595 H CB 1.299 31.015 29.762 -0.076 0.000 1.507 595 H HN 0.397 nan 8.280 nan 0.000 0.507 596 G N 0.720 109.362 108.800 -0.263 0.000 2.757 596 G HA2 -0.097 3.864 3.960 0.003 0.000 0.638 596 G HA3 -0.097 3.864 3.960 0.003 0.000 0.638 596 G C -0.594 173.964 174.900 -0.570 0.000 1.344 596 G CA -0.492 43.998 45.100 -1.015 0.000 0.855 596 G HN 0.661 nan 8.290 nan 0.000 0.537 597 V N -3.249 116.268 119.914 -0.661 0.000 3.001 597 V HA 0.915 5.036 4.120 0.003 0.000 0.314 597 V C 1.210 177.296 176.094 -0.012 0.000 1.099 597 V CA -0.124 62.086 62.300 -0.150 0.000 0.989 597 V CB 1.853 33.727 31.823 0.085 0.000 1.040 597 V HN 1.202 nan 8.190 nan 0.000 0.434 598 R N 1.425 121.965 120.500 0.067 0.000 2.240 598 R HA 0.267 4.609 4.340 0.003 0.000 0.203 598 R C 0.065 176.494 176.300 0.214 0.000 1.011 598 R CA 0.856 57.033 56.100 0.128 0.000 1.007 598 R CB -0.581 29.748 30.300 0.048 0.000 0.911 598 R HN 0.936 nan 8.270 nan 0.000 0.468 599 N N -1.222 117.577 118.700 0.164 0.000 2.296 599 N HA 0.106 4.847 4.740 0.003 0.000 0.294 599 N C 0.054 175.457 175.510 -0.178 0.000 1.033 599 N CA -0.036 52.999 53.050 -0.024 0.000 0.839 599 N CB 2.179 40.666 38.487 0.001 0.000 1.395 599 N HN -0.040 nan 8.380 nan 0.000 0.479 600 S N 1.504 116.793 115.700 -0.685 0.000 2.399 600 S HA 0.009 4.481 4.470 0.003 0.000 0.231 600 S C 0.424 174.946 174.600 -0.130 0.000 1.022 600 S CA 0.746 58.553 58.200 -0.655 0.000 0.983 600 S CB -0.233 62.559 63.200 -0.679 0.000 0.803 600 S HN 0.460 nan 8.310 nan 0.000 0.480 601 L N -0.092 121.085 121.223 -0.077 0.000 2.465 601 L HA 0.475 4.816 4.340 0.003 0.000 0.257 601 L C 0.397 177.295 176.870 0.047 0.000 0.988 601 L CA -0.108 54.746 54.840 0.024 0.000 0.827 601 L CB 2.438 44.500 42.059 0.006 0.000 1.397 601 L HN 0.190 nan 8.230 nan 0.000 0.410 602 T N -3.237 111.379 114.554 0.103 0.000 3.009 602 T HA 0.398 4.750 4.350 0.003 0.000 0.267 602 T C 0.123 174.882 174.700 0.097 0.000 0.942 602 T CA -0.152 62.007 62.100 0.099 0.000 0.883 602 T CB 0.501 69.447 68.868 0.130 0.000 1.192 602 T HN 0.238 nan 8.240 nan 0.000 0.524 603 M N 1.868 121.528 119.600 0.100 0.000 2.204 603 M HA 0.747 5.229 4.480 0.003 0.000 0.293 603 M C -1.354 174.989 176.300 0.072 0.000 0.994 603 M CA -0.629 54.728 55.300 0.094 0.000 0.925 603 M CB 1.678 34.331 32.600 0.088 0.000 1.577 603 M HN 0.249 nan 8.290 nan 0.000 0.439 604 A N 4.649 127.523 122.820 0.089 0.000 3.005 604 A HA 0.649 4.970 4.320 0.003 0.000 0.308 604 A C -2.768 174.905 177.584 0.148 0.000 1.173 604 A CA -1.134 50.961 52.037 0.097 0.000 0.796 604 A CB 0.443 19.483 19.000 0.068 0.000 1.325 604 A HN 0.434 nan 8.150 nan 0.000 0.467 605 P HA 0.098 nan 4.420 nan 0.000 0.258 605 P C 0.342 177.877 177.300 0.392 0.000 1.187 605 P CA 0.552 63.859 63.100 0.345 0.000 0.767 605 P CB 0.348 32.286 31.700 0.397 0.000 0.770 606 M N 5.314 125.074 119.600 0.268 0.000 2.649 606 M HA 0.501 4.983 4.480 0.003 0.000 0.294 606 M C -2.142 174.229 176.300 0.118 0.000 1.206 606 M CA -2.577 52.817 55.300 0.157 0.000 0.928 606 M CB -0.143 32.513 32.600 0.093 0.000 1.571 606 M HN -0.079 nan 8.290 nan 0.000 0.501 607 P HA -0.065 nan 4.420 nan 0.000 0.220 607 P C 0.265 177.578 177.300 0.023 0.000 1.148 607 P CA 2.796 65.919 63.100 0.039 0.000 0.803 607 P CB -0.325 31.447 31.700 0.121 0.000 0.782 608 T N -4.228 110.357 114.554 0.053 0.000 3.996 608 T HA -0.293 4.058 4.350 0.003 0.000 0.348 608 T C 1.005 175.739 174.700 0.058 0.000 0.757 608 T CA 0.566 62.701 62.100 0.058 0.000 1.898 608 T CB -2.319 66.586 68.868 0.062 0.000 1.861 608 T HN 0.289 nan 8.240 nan 0.000 0.821 609 A N 0.454 123.314 122.820 0.066 0.000 2.019 609 A HA 0.184 4.505 4.320 0.003 0.000 0.219 609 A C 2.502 180.130 177.584 0.073 0.000 1.164 609 A CA 1.851 53.926 52.037 0.063 0.000 0.644 609 A CB -0.406 18.637 19.000 0.072 0.000 0.805 609 A HN 1.100 nan 8.150 nan 0.000 0.449 610 S N -1.678 114.076 115.700 0.089 0.000 2.575 610 S HA -0.020 4.451 4.470 0.003 0.000 0.230 610 S C 1.822 176.443 174.600 0.035 0.000 1.062 610 S CA 0.685 58.948 58.200 0.105 0.000 0.913 610 S CB -0.163 63.156 63.200 0.198 0.000 0.837 610 S HN 0.724 nan 8.310 nan 0.000 0.487 611 T N 2.474 117.037 114.554 0.016 0.000 2.821 611 T HA -0.093 4.259 4.350 0.003 0.000 0.267 611 T C 2.129 176.830 174.700 0.001 0.000 1.046 611 T CA 1.450 63.527 62.100 -0.039 0.000 1.139 611 T CB -0.709 68.154 68.868 -0.009 0.000 0.871 611 T HN 0.484 nan 8.240 nan 0.000 0.454 612 S N 2.149 117.885 115.700 0.060 0.000 2.382 612 S HA -0.214 4.258 4.470 0.003 0.000 0.228 612 S C 2.193 176.857 174.600 0.108 0.000 1.027 612 S CA 0.897 59.163 58.200 0.110 0.000 0.991 612 S CB -0.682 62.602 63.200 0.140 0.000 0.823 612 S HN 0.535 nan 8.310 nan 0.000 0.469 613 Q N 0.817 120.694 119.800 0.128 0.000 2.084 613 Q HA -0.013 4.328 4.340 0.003 0.000 0.202 613 Q C 2.247 178.212 176.000 -0.058 0.000 0.978 613 Q CA 1.645 57.601 55.803 0.255 0.000 0.844 613 Q CB -0.491 28.409 28.738 0.270 0.000 0.898 613 Q HN 0.624 nan 8.270 nan 0.000 0.426 614 I N 0.594 121.080 120.570 -0.139 0.000 2.127 614 I HA -0.321 3.851 4.170 0.003 0.000 0.241 614 I C 2.060 178.073 176.117 -0.173 0.000 1.075 614 I CA 1.257 62.415 61.300 -0.238 0.000 1.334 614 I CB -0.308 37.523 38.000 -0.281 0.000 1.040 614 I HN 0.228 nan 8.210 nan 0.000 0.405 615 L N 0.413 121.549 121.223 -0.145 0.000 2.376 615 L HA 0.037 4.378 4.340 0.003 0.000 0.219 615 L C 1.501 178.071 176.870 -0.501 0.000 1.133 615 L CA 0.773 55.461 54.840 -0.254 0.000 0.816 615 L CB -0.862 41.090 42.059 -0.177 0.000 0.933 615 L HN 0.615 nan 8.230 nan 0.000 0.449 616 G N -0.589 108.031 108.800 -0.300 0.000 2.182 616 G HA2 -0.293 3.669 3.960 0.003 0.000 0.248 616 G HA3 -0.293 3.669 3.960 0.003 0.000 0.248 616 G C -0.168 174.672 174.900 -0.100 0.000 1.042 616 G CA -0.210 44.816 45.100 -0.124 0.000 0.775 616 G HN 0.373 nan 8.290 nan 0.000 0.501 617 Y N -0.657 119.742 120.300 0.165 0.000 2.621 617 Y HA 0.524 5.075 4.550 0.003 0.000 0.334 617 Y C 0.857 176.845 175.900 0.148 0.000 1.074 617 Y CA -1.261 56.929 58.100 0.150 0.000 1.149 617 Y CB 1.034 39.556 38.460 0.103 0.000 1.302 617 Y HN 0.111 nan 8.280 nan 0.000 0.501 618 N N 1.700 120.603 118.700 0.337 0.000 2.444 618 N HA -0.013 4.728 4.740 0.003 0.000 0.255 618 N C -0.864 174.734 175.510 0.147 0.000 1.255 618 N CA -0.226 52.952 53.050 0.213 0.000 0.933 618 N CB 0.729 39.335 38.487 0.199 0.000 1.143 618 N HN 0.707 nan 8.380 nan 0.000 0.453 619 E N 0.639 120.884 120.200 0.075 0.000 2.354 619 E HA 0.144 4.495 4.350 0.003 0.000 0.269 619 E C 1.510 178.080 176.600 -0.051 0.000 1.036 619 E CA -0.646 55.767 56.400 0.023 0.000 0.876 619 E CB 0.538 30.234 29.700 -0.007 0.000 1.009 619 E HN 0.881 nan 8.360 nan 0.000 0.416 620 C N 2.628 121.895 119.300 -0.055 0.000 3.519 620 C HA -0.343 4.119 4.460 0.003 0.000 0.206 620 C C 1.271 176.245 174.990 -0.027 0.000 1.522 620 C CA 1.412 60.361 59.018 -0.115 0.000 1.559 620 C CB -2.098 25.359 27.740 -0.472 0.000 2.995 620 C HN 1.063 nan 8.230 nan 0.000 0.806 621 F N 2.888 122.963 119.950 0.208 0.000 2.791 621 F HA 0.561 5.089 4.527 0.003 0.000 0.316 621 F C 0.256 176.236 175.800 0.300 0.000 1.134 621 F CA -0.227 57.923 58.000 0.251 0.000 1.222 621 F CB -0.943 38.221 39.000 0.273 0.000 1.034 621 F HN 0.823 nan 8.300 nan 0.000 0.516 622 E N 1.117 121.369 120.200 0.087 0.000 2.222 622 E HA 0.537 4.889 4.350 0.003 0.000 0.272 622 E C -2.862 173.690 176.600 -0.081 0.000 0.982 622 E CA -2.375 54.067 56.400 0.070 0.000 0.842 622 E CB 0.888 30.578 29.700 -0.016 0.000 1.144 622 E HN -0.061 nan 8.360 nan 0.000 0.397 623 P HA -0.066 nan 4.420 nan 0.000 0.272 623 P C -0.275 176.869 177.300 -0.259 0.000 1.254 623 P CA -0.441 62.315 63.100 -0.574 0.000 0.795 623 P CB 0.268 31.422 31.700 -0.909 0.000 1.022 624 V N -2.054 117.787 119.914 -0.121 0.000 2.924 624 V HA 0.215 4.337 4.120 0.003 0.000 0.305 624 V C 1.162 177.175 176.094 -0.135 0.000 1.073 624 V CA 0.733 63.017 62.300 -0.026 0.000 1.098 624 V CB 0.145 32.001 31.823 0.054 0.000 1.000 624 V HN 0.768 nan 8.190 nan 0.000 0.484 625 T N -0.248 114.289 114.554 -0.028 0.000 3.040 625 T HA 0.248 4.600 4.350 0.003 0.000 0.252 625 T C 0.850 175.596 174.700 0.076 0.000 1.064 625 T CA 0.709 62.764 62.100 -0.075 0.000 1.110 625 T CB 0.098 68.994 68.868 0.047 0.000 0.921 625 T HN 0.987 nan 8.240 nan 0.000 0.480 626 S N -0.246 115.422 115.700 -0.053 0.000 2.556 626 S HA 0.435 4.907 4.470 0.003 0.000 0.271 626 S C -0.483 173.864 174.600 -0.421 0.000 1.135 626 S CA -0.836 57.234 58.200 -0.217 0.000 0.858 626 S CB 1.425 64.464 63.200 -0.267 0.000 1.114 626 S HN 0.179 nan 8.310 nan 0.000 0.468 627 N N 1.909 120.456 118.700 -0.255 0.000 2.336 627 N HA 0.173 4.914 4.740 0.003 0.000 0.189 627 N C -0.405 174.931 175.510 -0.291 0.000 1.113 627 N CA 0.316 53.220 53.050 -0.244 0.000 0.858 627 N CB 0.280 38.688 38.487 -0.131 0.000 0.970 627 N HN 0.557 nan 8.380 nan 0.000 0.471 628 M N 0.526 119.906 119.600 -0.367 0.000 2.224 628 M HA 0.259 4.741 4.480 0.003 0.000 0.281 628 M C -1.786 174.335 176.300 -0.298 0.000 1.025 628 M CA -0.400 54.748 55.300 -0.254 0.000 0.954 628 M CB 1.518 34.064 32.600 -0.091 0.000 1.639 628 M HN -0.100 nan 8.290 nan 0.000 0.461 640 V N 0.299 120.229 119.914 0.026 0.000 2.841 640 V HA 0.525 4.646 4.120 0.003 0.000 0.310 640 V C -0.253 175.841 176.094 0.000 0.000 1.090 640 V CA -0.870 61.447 62.300 0.028 0.000 0.930 640 V CB 2.336 34.198 31.823 0.064 0.000 1.014 640 V HN 0.175 nan 8.190 nan 0.000 0.425 641 V N 4.555 124.453 119.914 -0.028 0.000 2.509 641 V HA 0.388 4.509 4.120 0.003 0.000 0.284 641 V C 0.634 176.630 176.094 -0.163 0.000 1.047 641 V CA -0.478 61.761 62.300 -0.102 0.000 0.952 641 V CB 1.440 33.204 31.823 -0.099 0.000 0.988 641 V HN 1.036 nan 8.190 nan 0.000 0.469 642 N N 7.963 126.541 118.700 -0.204 0.000 1.548 642 N HA -0.109 4.633 4.740 0.003 0.000 0.363 642 N C -1.661 173.661 175.510 -0.313 0.000 1.241 642 N CA 0.119 53.028 53.050 -0.235 0.000 0.777 642 N CB 1.033 39.379 38.487 -0.235 0.000 0.997 642 N HN 0.478 nan 8.380 nan 0.000 0.526 643 P HA -0.140 nan 4.420 nan 0.000 0.218 643 P C 0.733 177.813 177.300 -0.368 0.000 1.149 643 P CA 1.607 64.439 63.100 -0.447 0.000 0.817 643 P CB -0.046 31.298 31.700 -0.593 0.000 0.785 644 Y N -0.933 119.339 120.300 -0.046 0.000 2.206 644 Y HA -0.053 4.499 4.550 0.003 0.000 0.292 644 Y C 2.509 178.341 175.900 -0.113 0.000 1.123 644 Y CA -0.157 57.952 58.100 0.016 0.000 1.142 644 Y CB -1.274 37.301 38.460 0.191 0.000 1.006 644 Y HN -0.163 nan 8.280 nan 0.000 0.518 645 L N 0.393 121.418 121.223 -0.331 0.000 1.989 645 L HA -0.213 4.128 4.340 0.003 0.000 0.211 645 L C 2.245 178.906 176.870 -0.347 0.000 1.071 645 L CA 1.451 55.904 54.840 -0.646 0.000 0.749 645 L CB -1.101 40.479 42.059 -0.799 0.000 0.890 645 L HN 0.283 nan 8.230 nan 0.000 0.431 646 L N -0.218 120.774 121.223 -0.387 0.000 2.013 646 L HA -0.262 4.079 4.340 0.003 0.000 0.212 646 L C 2.754 179.405 176.870 -0.364 0.000 1.073 646 L CA 2.181 56.711 54.840 -0.518 0.000 0.753 646 L CB -0.762 41.001 42.059 -0.492 0.000 0.890 646 L HN 0.342 nan 8.230 nan 0.000 0.432 647 R N -0.120 120.263 120.500 -0.194 0.000 2.105 647 R HA -0.159 4.182 4.340 0.003 0.000 0.239 647 R C 1.885 178.159 176.300 -0.043 0.000 1.135 647 R CA 1.911 57.956 56.100 -0.091 0.000 0.967 647 R CB -0.574 29.724 30.300 -0.003 0.000 0.861 647 R HN 0.520 nan 8.270 nan 0.000 0.442 648 D N -0.141 120.254 120.400 -0.009 0.000 2.103 648 D HA -0.112 4.530 4.640 0.003 0.000 0.199 648 D C 1.983 178.307 176.300 0.039 0.000 0.978 648 D CA 1.194 55.227 54.000 0.055 0.000 0.829 648 D CB -0.304 40.585 40.800 0.149 0.000 0.981 648 D HN 0.228 nan 8.370 nan 0.000 0.464 649 L N 0.686 121.909 121.223 0.001 0.000 2.013 649 L HA -0.183 4.158 4.340 0.003 0.000 0.212 649 L C 2.611 179.550 176.870 0.115 0.000 1.073 649 L CA 0.824 55.714 54.840 0.083 0.000 0.753 649 L CB -0.539 41.593 42.059 0.121 0.000 0.890 649 L HN -0.055 nan 8.230 nan 0.000 0.432 650 V N -0.231 119.686 119.914 0.005 0.000 2.287 650 V HA -0.312 3.809 4.120 0.003 0.000 0.248 650 V C 2.065 178.193 176.094 0.057 0.000 1.053 650 V CA 2.054 64.380 62.300 0.043 0.000 1.027 650 V CB -0.587 31.196 31.823 -0.067 0.000 0.646 650 V HN 0.439 nan 8.190 nan 0.000 0.447 651 D N -0.032 120.387 120.400 0.032 0.000 2.265 651 D HA -0.112 4.529 4.640 0.003 0.000 0.208 651 D C 1.764 178.096 176.300 0.053 0.000 0.977 651 D CA 1.168 55.192 54.000 0.040 0.000 0.871 651 D CB -0.125 40.697 40.800 0.038 0.000 0.925 651 D HN 0.391 nan 8.370 nan 0.000 0.485 652 L N -1.111 120.153 121.223 0.068 0.000 2.607 652 L HA 0.236 4.578 4.340 0.003 0.000 0.228 652 L C 1.388 178.302 176.870 0.074 0.000 1.123 652 L CA 0.177 55.059 54.840 0.069 0.000 0.890 652 L CB 0.158 42.263 42.059 0.076 0.000 1.103 652 L HN 0.037 nan 8.230 nan 0.000 0.468 653 G N 1.684 110.538 108.800 0.090 0.000 2.198 653 G HA2 -0.303 3.658 3.960 0.003 0.000 0.260 653 G HA3 -0.303 3.658 3.960 0.003 0.000 0.260 653 G C 0.744 175.699 174.900 0.092 0.000 1.025 653 G CA 0.760 45.914 45.100 0.090 0.000 0.769 653 G HN 0.610 nan 8.290 nan 0.000 0.507 654 I N -4.819 115.825 120.570 0.124 0.000 4.082 654 I HA 0.369 4.541 4.170 0.003 0.000 0.337 654 I C 1.139 177.351 176.117 0.158 0.000 1.352 654 I CA -0.844 60.521 61.300 0.109 0.000 1.097 654 I CB 0.356 38.414 38.000 0.097 0.000 1.048 654 I HN 0.280 nan 8.210 nan 0.000 0.393 655 W N 6.296 127.600 121.300 0.006 0.000 2.585 655 W HA 0.246 4.908 4.660 0.002 0.000 0.337 655 W C -1.237 175.284 176.519 0.003 0.000 1.226 655 W CA 0.000 57.348 57.345 0.004 0.000 1.463 655 W CB 0.445 29.907 29.460 0.002 0.000 1.458 655 W HN 0.383 nan 8.180 nan 0.000 0.458 656 D N 1.995 122.088 120.400 -0.512 0.000 2.744 656 D HA 0.125 4.766 4.640 0.003 0.000 0.304 656 D C 0.511 176.436 176.300 -0.625 0.000 1.179 656 D CA -0.595 53.113 54.000 -0.487 0.000 1.024 656 D CB 0.588 41.263 40.800 -0.209 0.000 1.453 656 D HN 0.144 nan 8.370 nan 0.000 0.529 657 E N 0.151 120.117 120.200 -0.391 0.000 2.031 657 E HA -0.007 4.344 4.350 0.003 0.000 0.193 657 E C 2.108 178.558 176.600 -0.249 0.000 0.994 657 E CA 2.003 58.214 56.400 -0.316 0.000 0.800 657 E CB -0.864 28.728 29.700 -0.181 0.000 0.752 657 E HN 0.626 nan 8.360 nan 0.000 0.447 658 G N -0.169 108.525 108.800 -0.177 0.000 2.615 658 G HA2 -0.210 3.752 3.960 0.003 0.000 0.213 658 G HA3 -0.210 3.752 3.960 0.003 0.000 0.213 658 G C 1.332 176.168 174.900 -0.106 0.000 1.135 658 G CA 0.756 45.789 45.100 -0.111 0.000 0.772 658 G HN 0.228 nan 8.290 nan 0.000 0.542 659 M N -0.906 118.578 119.600 -0.193 0.000 2.538 659 M HA 0.256 4.738 4.480 0.003 0.000 0.259 659 M C 2.198 178.391 176.300 -0.178 0.000 1.217 659 M CA 0.264 55.480 55.300 -0.139 0.000 1.131 659 M CB 0.080 32.607 32.600 -0.121 0.000 1.382 659 M HN 0.209 nan 8.290 nan 0.000 0.520 660 K N 0.524 120.650 120.400 -0.457 0.000 2.103 660 K HA -0.231 4.090 4.320 0.003 0.000 0.207 660 K C 1.819 178.378 176.600 -0.069 0.000 1.048 660 K CA 1.604 57.687 56.287 -0.339 0.000 0.930 660 K CB -0.071 32.171 32.500 -0.431 0.000 0.716 660 K HN 0.405 nan 8.250 nan 0.000 0.444 661 Q N -0.550 119.212 119.800 -0.063 0.000 2.079 661 Q HA -0.182 4.160 4.340 0.003 0.000 0.200 661 Q C 1.023 177.045 176.000 0.037 0.000 0.974 661 Q CA 1.302 57.100 55.803 -0.009 0.000 0.840 661 Q CB -0.054 28.679 28.738 -0.008 0.000 0.898 661 Q HN 0.397 nan 8.270 nan 0.000 0.430 662 Y N 0.076 120.355 120.300 -0.034 0.000 2.497 662 Y HA -0.090 4.462 4.550 0.002 0.000 0.345 662 Y C 0.826 176.731 175.900 0.008 0.000 1.204 662 Y CA 0.126 58.220 58.100 -0.011 0.000 1.265 662 Y CB 0.266 38.722 38.460 -0.007 0.000 1.121 662 Y HN 0.168 nan 8.280 nan 0.000 0.493 663 L N -1.190 120.066 121.223 0.056 0.000 2.713 663 L HA 0.070 4.411 4.340 0.003 0.000 0.223 663 L C 2.011 178.874 176.870 -0.012 0.000 1.040 663 L CA 0.612 55.478 54.840 0.043 0.000 0.894 663 L CB -0.559 41.565 42.059 0.108 0.000 1.361 663 L HN 0.232 nan 8.230 nan 0.000 0.490 664 I N -1.629 118.936 120.570 -0.010 0.000 2.113 664 I HA -0.232 3.940 4.170 0.003 0.000 0.238 664 I C 2.094 178.171 176.117 -0.068 0.000 1.070 664 I CA 2.232 63.516 61.300 -0.026 0.000 1.332 664 I CB -1.127 36.864 38.000 -0.014 0.000 1.044 664 I HN 0.352 nan 8.210 nan 0.000 0.402 665 T N -2.043 112.447 114.554 -0.107 0.000 2.962 665 T HA -0.060 4.291 4.350 0.003 0.000 0.270 665 T C 1.604 176.167 174.700 -0.227 0.000 1.088 665 T CA 0.807 62.812 62.100 -0.159 0.000 1.127 665 T CB -0.227 68.534 68.868 -0.178 0.000 0.883 665 T HN 0.444 nan 8.240 nan 0.000 0.493 666 Q N 0.841 120.486 119.800 -0.258 0.000 2.182 666 Q HA 0.278 4.620 4.340 0.003 0.000 0.270 666 Q C 0.166 176.083 176.000 -0.138 0.000 0.861 666 Q CA -0.161 55.467 55.803 -0.292 0.000 1.098 666 Q CB 0.183 28.593 28.738 -0.546 0.000 1.188 666 Q HN 0.494 nan 8.270 nan 0.000 0.464 667 N N 0.034 118.675 118.700 -0.098 0.000 2.850 667 N HA -0.187 4.554 4.740 0.003 0.000 0.249 667 N C 0.527 176.027 175.510 -0.016 0.000 1.060 667 N CA 1.161 54.177 53.050 -0.057 0.000 0.825 667 N CB -0.929 37.509 38.487 -0.082 0.000 1.132 667 N HN 0.612 nan 8.380 nan 0.000 0.564 668 G N -0.667 108.117 108.800 -0.027 0.000 2.198 668 G HA2 -0.275 3.686 3.960 0.003 0.000 0.260 668 G HA3 -0.275 3.686 3.960 0.003 0.000 0.260 668 G C -0.134 174.770 174.900 0.008 0.000 1.025 668 G CA 1.138 46.221 45.100 -0.029 0.000 0.769 668 G HN 1.102 nan 8.290 nan 0.000 0.507 669 S N -0.735 114.988 115.700 0.039 0.000 2.475 669 S HA 0.677 5.149 4.470 0.003 0.000 0.298 669 S C 1.374 176.048 174.600 0.124 0.000 1.119 669 S CA -0.313 57.936 58.200 0.082 0.000 1.085 669 S CB 0.971 64.221 63.200 0.083 0.000 1.028 669 S HN 1.059 nan 8.310 nan 0.000 0.489 670 I N 1.023 121.678 120.570 0.141 0.000 3.956 670 I HA 0.330 4.502 4.170 0.003 0.000 0.333 670 I C 0.212 176.420 176.117 0.152 0.000 1.302 670 I CA -0.538 60.859 61.300 0.162 0.000 1.122 670 I CB 0.019 38.114 38.000 0.158 0.000 1.013 670 I HN 0.400 nan 8.210 nan 0.000 0.405 671 Q N 2.151 122.036 119.800 0.142 0.000 2.454 671 Q HA 0.204 4.545 4.340 0.003 0.000 0.247 671 Q C 1.365 177.439 176.000 0.123 0.000 1.028 671 Q CA 1.098 56.971 55.803 0.117 0.000 0.910 671 Q CB 0.489 29.290 28.738 0.105 0.000 1.276 671 Q HN 0.567 nan 8.270 nan 0.000 0.489 672 G N 0.677 109.526 108.800 0.083 0.000 2.270 672 G HA2 -0.317 3.645 3.960 0.003 0.000 0.268 672 G HA3 -0.317 3.645 3.960 0.003 0.000 0.268 672 G C 0.115 175.004 174.900 -0.017 0.000 0.982 672 G CA 0.480 45.616 45.100 0.060 0.000 0.628 672 G HN 0.478 nan 8.290 nan 0.000 0.544 673 L N 1.629 122.837 121.223 -0.025 0.000 2.369 673 L HA 0.306 4.648 4.340 0.003 0.000 0.279 673 L C -0.159 176.638 176.870 -0.121 0.000 1.108 673 L CA -1.633 53.107 54.840 -0.167 0.000 0.852 673 L CB 1.243 43.276 42.059 -0.042 0.000 1.169 673 L HN -0.077 nan 8.230 nan 0.000 0.452 674 P HA -0.180 nan 4.420 nan 0.000 0.216 674 P C 0.340 177.609 177.300 -0.051 0.000 1.157 674 P CA 1.285 64.327 63.100 -0.097 0.000 0.880 674 P CB 0.174 31.805 31.700 -0.114 0.000 0.791 675 N N -0.733 117.939 118.700 -0.046 0.000 2.538 675 N HA 0.143 4.885 4.740 0.003 0.000 0.291 675 N C -1.278 174.243 175.510 0.017 0.000 1.323 675 N CA -0.100 52.942 53.050 -0.012 0.000 0.934 675 N CB 0.192 38.669 38.487 -0.015 0.000 1.255 675 N HN -0.160 nan 8.380 nan 0.000 0.509 676 V N 1.795 121.724 119.914 0.026 0.000 2.495 676 V HA 0.491 4.612 4.120 0.003 0.000 0.298 676 V C -2.059 174.068 176.094 0.054 0.000 1.031 676 V CA -1.756 60.578 62.300 0.057 0.000 0.871 676 V CB 1.997 33.866 31.823 0.078 0.000 0.988 676 V HN 0.124 nan 8.190 nan 0.000 0.432 677 P HA 0.109 nan 4.420 nan 0.000 0.269 677 P C 0.417 177.750 177.300 0.056 0.000 1.209 677 P CA -0.092 63.040 63.100 0.053 0.000 0.776 677 P CB 0.647 32.380 31.700 0.056 0.000 0.876 678 Q N 2.612 122.436 119.800 0.040 0.000 2.181 678 Q HA -0.240 4.102 4.340 0.003 0.000 0.205 678 Q C 1.716 177.734 176.000 0.029 0.000 0.980 678 Q CA 2.147 57.971 55.803 0.035 0.000 0.862 678 Q CB -0.461 28.291 28.738 0.023 0.000 0.905 678 Q HN 0.625 nan 8.270 nan 0.000 0.429 679 E N -0.685 119.529 120.200 0.024 0.000 2.106 679 E HA -0.159 4.193 4.350 0.003 0.000 0.192 679 E C 1.739 178.335 176.600 -0.007 0.000 0.984 679 E CA 1.244 57.645 56.400 0.003 0.000 0.806 679 E CB -0.573 29.129 29.700 0.003 0.000 0.750 679 E HN 0.393 nan 8.360 nan 0.000 0.458 680 L N 0.500 121.755 121.223 0.054 0.000 2.027 680 L HA -0.113 4.229 4.340 0.003 0.000 0.206 680 L C 2.594 179.547 176.870 0.139 0.000 1.074 680 L CA 1.731 56.652 54.840 0.135 0.000 0.745 680 L CB -0.512 41.696 42.059 0.248 0.000 0.898 680 L HN 0.169 nan 8.230 nan 0.000 0.433 681 K N 0.083 120.554 120.400 0.119 0.000 2.044 681 K HA -0.215 4.106 4.320 0.003 0.000 0.210 681 K C 1.730 178.370 176.600 0.066 0.000 1.049 681 K CA 1.932 58.285 56.287 0.110 0.000 0.927 681 K CB -0.123 32.426 32.500 0.082 0.000 0.713 681 K HN 0.309 nan 8.250 nan 0.000 0.443 682 D N 0.551 120.962 120.400 0.017 0.000 2.117 682 D HA -0.151 4.490 4.640 0.003 0.000 0.197 682 D C 1.852 178.119 176.300 -0.054 0.000 0.987 682 D CA 0.834 54.828 54.000 -0.008 0.000 0.829 682 D CB -0.165 40.620 40.800 -0.024 0.000 0.961 682 D HN 0.045 nan 8.370 nan 0.000 0.460 683 L N -0.401 120.721 121.223 -0.169 0.000 2.109 683 L HA -0.094 4.248 4.340 0.003 0.000 0.207 683 L C 0.848 177.482 176.870 -0.393 0.000 1.086 683 L CA 1.447 56.065 54.840 -0.371 0.000 0.760 683 L CB -0.349 41.297 42.059 -0.688 0.000 0.910 683 L HN 0.033 nan 8.230 nan 0.000 0.437 684 Y N -0.058 120.290 120.300 0.080 0.000 2.833 684 Y HA 0.282 4.833 4.550 0.003 0.000 0.339 684 Y C 0.493 176.430 175.900 0.062 0.000 1.032 684 Y CA -0.714 57.433 58.100 0.078 0.000 1.450 684 Y CB -0.165 38.340 38.460 0.075 0.000 1.296 684 Y HN -0.065 nan 8.280 nan 0.000 0.535 685 K N 0.765 121.248 120.400 0.138 0.000 2.326 685 K HA 0.181 4.503 4.320 0.003 0.000 0.275 685 K C 0.390 177.026 176.600 0.060 0.000 1.018 685 K CA 0.053 56.398 56.287 0.097 0.000 0.962 685 K CB 0.804 33.345 32.500 0.068 0.000 0.953 685 K HN 0.125 nan 8.250 nan 0.000 0.475 686 T N 0.954 115.535 114.554 0.045 0.000 2.902 686 T HA 0.020 4.371 4.350 0.003 0.000 0.280 686 T C 1.252 175.873 174.700 -0.133 0.000 0.992 686 T CA -0.595 61.497 62.100 -0.013 0.000 1.015 686 T CB 1.563 70.491 68.868 0.100 0.000 1.044 686 T HN 0.368 nan 8.240 nan 0.000 0.520 687 V N 1.230 120.923 119.914 -0.369 0.000 2.626 687 V HA -0.082 4.040 4.120 0.003 0.000 0.252 687 V C 1.258 177.072 176.094 -0.466 0.000 1.067 687 V CA 1.573 63.509 62.300 -0.606 0.000 1.081 687 V CB -0.519 30.607 31.823 -1.163 0.000 0.686 687 V HN 0.934 nan 8.190 nan 0.000 0.468 688 W N 0.138 121.363 121.300 -0.125 0.000 2.721 688 W HA 0.025 4.687 4.660 0.002 0.000 0.245 688 W C 2.050 178.573 176.519 0.006 0.000 1.276 688 W CA 0.575 57.917 57.345 -0.005 0.000 1.342 688 W CB -0.086 29.385 29.460 0.019 0.000 1.135 688 W HN 0.293 nan 8.180 nan 0.000 0.654 689 E N -0.320 119.969 120.200 0.148 0.000 2.526 689 E HA 0.188 4.539 4.350 0.003 0.000 0.208 689 E C 0.172 176.811 176.600 0.065 0.000 0.997 689 E CA -0.091 56.378 56.400 0.114 0.000 0.961 689 E CB 0.423 30.188 29.700 0.108 0.000 1.030 689 E HN 0.152 nan 8.360 nan 0.000 0.483 690 I N 1.728 122.313 120.570 0.026 0.000 2.404 690 I HA 0.117 4.289 4.170 0.003 0.000 0.293 690 I C 0.327 176.473 176.117 0.048 0.000 0.992 690 I CA -0.914 60.402 61.300 0.026 0.000 1.149 690 I CB 1.762 39.742 38.000 -0.032 0.000 1.315 690 I HN -0.050 nan 8.210 nan 0.000 0.446 691 S N 5.371 121.109 115.700 0.064 0.000 2.549 691 S HA 0.078 4.550 4.470 0.003 0.000 0.286 691 S C 0.709 175.352 174.600 0.072 0.000 1.314 691 S CA -0.576 57.659 58.200 0.058 0.000 1.062 691 S CB 1.192 64.415 63.200 0.037 0.000 0.865 691 S HN 0.570 nan 8.310 nan 0.000 0.498 692 Q N 1.570 121.412 119.800 0.071 0.000 2.369 692 Q HA 0.012 4.354 4.340 0.003 0.000 0.206 692 Q C 1.389 177.448 176.000 0.099 0.000 0.963 692 Q CA 0.789 56.652 55.803 0.100 0.000 0.894 692 Q CB -0.227 28.574 28.738 0.106 0.000 0.965 692 Q HN 0.643 nan 8.270 nan 0.000 0.475 693 K N 0.182 120.588 120.400 0.009 0.000 2.057 693 K HA -0.017 4.305 4.320 0.003 0.000 0.206 693 K C 2.059 178.726 176.600 0.111 0.000 1.050 693 K CA 1.051 57.294 56.287 -0.073 0.000 0.935 693 K CB -0.713 31.587 32.500 -0.334 0.000 0.715 693 K HN 0.132 nan 8.250 nan 0.000 0.439 694 T N 2.484 117.098 114.554 0.101 0.000 2.746 694 T HA -0.062 4.290 4.350 0.003 0.000 0.267 694 T C 1.877 176.703 174.700 0.209 0.000 1.039 694 T CA 0.901 63.088 62.100 0.145 0.000 1.142 694 T CB -0.069 68.879 68.868 0.133 0.000 0.866 694 T HN 0.005 nan 8.240 nan 0.000 0.444 695 I N 1.255 121.957 120.570 0.221 0.000 2.163 695 I HA -0.126 4.046 4.170 0.003 0.000 0.243 695 I C 2.252 178.520 176.117 0.252 0.000 1.085 695 I CA 1.315 62.776 61.300 0.267 0.000 1.347 695 I CB -1.122 37.012 38.000 0.223 0.000 1.044 695 I HN 0.218 nan 8.210 nan 0.000 0.408 696 I N 1.236 121.956 120.570 0.252 0.000 2.226 696 I HA -0.238 3.933 4.170 0.003 0.000 0.245 696 I C 2.273 178.530 176.117 0.234 0.000 1.100 696 I CA 1.198 62.662 61.300 0.272 0.000 1.374 696 I CB -1.682 36.574 38.000 0.427 0.000 1.057 696 I HN 0.259 nan 8.210 nan 0.000 0.413 697 N N 0.583 119.436 118.700 0.255 0.000 2.084 697 N HA -0.129 4.612 4.740 0.003 0.000 0.190 697 N C 1.921 177.485 175.510 0.089 0.000 1.030 697 N CA 1.356 54.513 53.050 0.177 0.000 0.849 697 N CB -0.314 38.278 38.487 0.175 0.000 1.012 697 N HN 0.347 nan 8.380 nan 0.000 0.423 698 M N 0.160 119.822 119.600 0.105 0.000 2.229 698 M HA -0.014 4.468 4.480 0.003 0.000 0.264 698 M C 2.151 178.450 176.300 -0.002 0.000 1.063 698 M CA 1.127 56.458 55.300 0.052 0.000 1.114 698 M CB -0.166 32.499 32.600 0.107 0.000 1.387 698 M HN 0.119 nan 8.290 nan 0.000 0.420 699 A N 0.601 123.465 122.820 0.073 0.000 1.902 699 A HA -0.052 4.270 4.320 0.003 0.000 0.217 699 A C 2.395 179.980 177.584 0.001 0.000 1.181 699 A CA 1.903 53.989 52.037 0.081 0.000 0.623 699 A CB -0.914 18.198 19.000 0.186 0.000 0.818 699 A HN 0.476 nan 8.150 nan 0.000 0.443 700 A N 0.186 123.010 122.820 0.008 0.000 1.902 700 A HA -0.188 4.134 4.320 0.003 0.000 0.217 700 A C 1.762 179.190 177.584 -0.260 0.000 1.181 700 A CA 1.936 53.932 52.037 -0.068 0.000 0.623 700 A CB -0.641 18.364 19.000 0.009 0.000 0.818 700 A HN 0.468 nan 8.150 nan 0.000 0.443 701 D N -0.173 120.121 120.400 -0.178 0.000 2.092 701 D HA -0.206 4.435 4.640 0.003 0.000 0.193 701 D C 2.199 178.328 176.300 -0.286 0.000 0.994 701 D CA 1.896 55.778 54.000 -0.196 0.000 0.828 701 D CB -0.465 40.279 40.800 -0.093 0.000 0.963 701 D HN 0.762 nan 8.370 nan 0.000 0.450 702 R N 0.609 120.908 120.500 -0.334 0.000 2.148 702 R HA 0.065 4.406 4.340 0.003 0.000 0.227 702 R C 1.950 177.914 176.300 -0.559 0.000 1.103 702 R CA 1.200 57.017 56.100 -0.472 0.000 0.983 702 R CB -0.457 29.198 30.300 -1.076 0.000 0.874 702 R HN -0.110 nan 8.270 nan 0.000 0.451 703 S N 1.235 116.553 115.700 -0.636 0.000 2.442 703 S HA -0.082 4.390 4.470 0.003 0.000 0.236 703 S C 1.961 175.921 174.600 -1.066 0.000 1.007 703 S CA 1.191 58.990 58.200 -0.667 0.000 0.965 703 S CB -0.037 62.895 63.200 -0.446 0.000 0.773 703 S HN 0.465 nan 8.310 nan 0.000 0.504 704 V N -1.541 117.551 119.914 -1.371 0.000 2.970 704 V HA 0.011 4.133 4.120 0.003 0.000 0.260 704 V C 0.977 176.510 176.094 -0.936 0.000 1.100 704 V CA 1.135 62.530 62.300 -1.509 0.000 1.122 704 V CB -1.128 29.938 31.823 -1.262 0.000 0.721 704 V HN 0.596 nan 8.190 nan 0.000 0.483 705 Y N -0.073 119.982 120.300 -0.409 0.000 2.584 705 Y HA 0.574 5.126 4.550 0.003 0.000 0.254 705 Y C 0.667 176.244 175.900 -0.539 0.000 1.177 705 Y CA -0.583 57.305 58.100 -0.354 0.000 1.216 705 Y CB 0.459 38.943 38.460 0.040 0.000 1.172 705 Y HN 0.191 nan 8.280 nan 0.000 0.529 706 I N 0.532 120.897 120.570 -0.342 0.000 2.428 706 I HA 0.126 4.297 4.170 0.003 0.000 0.279 706 I C 0.286 176.311 176.117 -0.153 0.000 1.040 706 I CA -0.381 60.792 61.300 -0.212 0.000 1.171 706 I CB 1.038 38.933 38.000 -0.175 0.000 1.312 706 I HN 0.072 nan 8.210 nan 0.000 0.470 707 D N 3.255 123.535 120.400 -0.199 0.000 2.565 707 D HA -0.249 4.392 4.640 0.003 0.000 0.189 707 D C 1.376 177.690 176.300 0.023 0.000 1.052 707 D CA 2.027 55.999 54.000 -0.045 0.000 0.889 707 D CB 0.332 41.143 40.800 0.019 0.000 0.911 707 D HN 0.595 nan 8.370 nan 0.000 0.464 708 Q N -1.035 118.784 119.800 0.032 0.000 3.076 708 Q HA 0.395 4.737 4.340 0.003 0.000 0.212 708 Q C 0.554 176.600 176.000 0.077 0.000 1.168 708 Q CA -0.346 55.486 55.803 0.049 0.000 0.333 708 Q CB 0.455 29.218 28.738 0.042 0.000 5.777 708 Q HN 0.072 nan 8.270 nan 0.000 0.315 709 S N -1.143 114.609 115.700 0.087 0.000 2.900 709 S HA 0.470 4.941 4.470 0.003 0.000 0.320 709 S C -1.811 172.894 174.600 0.174 0.000 1.130 709 S CA -0.634 57.642 58.200 0.126 0.000 0.863 709 S CB 1.123 64.377 63.200 0.091 0.000 1.295 709 S HN 0.641 nan 8.310 nan 0.000 0.596 710 H N -1.292 117.764 119.070 -0.024 0.000 2.974 710 H HA 0.608 5.166 4.556 0.003 0.000 0.366 710 H C -1.197 174.171 175.328 0.068 0.000 1.155 710 H CA -0.804 55.236 56.048 -0.012 0.000 1.186 710 H CB 1.026 30.656 29.762 -0.220 0.000 1.799 710 H HN 0.272 nan 8.280 nan 0.000 0.541 711 S N 3.388 119.190 115.700 0.170 0.000 3.829 711 S HA 0.034 4.506 4.470 0.003 0.000 0.250 711 S C 0.195 174.966 174.600 0.286 0.000 1.263 711 S CA -0.526 57.671 58.200 -0.006 0.000 0.955 711 S CB -0.511 62.592 63.200 -0.162 0.000 1.611 711 S HN 0.491 nan 8.310 nan 0.000 0.483 712 L N 4.016 125.310 121.223 0.119 0.000 2.356 712 L HA 0.195 4.536 4.340 0.003 0.000 0.282 712 L C 0.139 177.142 176.870 0.221 0.000 1.132 712 L CA -0.189 54.770 54.840 0.199 0.000 0.923 712 L CB -0.339 41.695 42.059 -0.042 0.000 1.278 712 L HN 0.522 nan 8.230 nan 0.000 0.436 713 N N 2.969 121.826 118.700 0.262 0.000 2.441 713 N HA 0.188 4.930 4.740 0.003 0.000 0.251 713 N C -0.863 174.620 175.510 -0.046 0.000 1.242 713 N CA -0.443 52.626 53.050 0.032 0.000 0.898 713 N CB 0.819 39.241 38.487 -0.109 0.000 1.100 713 N HN 0.283 nan 8.380 nan 0.000 0.443 714 L N 2.407 123.489 121.223 -0.234 0.000 2.346 714 L HA 0.506 4.847 4.340 0.003 0.000 0.274 714 L C -1.114 175.499 176.870 -0.428 0.000 1.007 714 L CA -0.462 54.283 54.840 -0.157 0.000 0.818 714 L CB 1.015 43.046 42.059 -0.047 0.000 1.284 714 L HN 0.468 nan 8.230 nan 0.000 0.424 715 F N 4.013 123.904 119.950 -0.098 0.000 2.500 715 F HA 0.508 5.036 4.527 0.003 0.000 0.349 715 F C -0.276 175.544 175.800 0.033 0.000 1.127 715 F CA -0.327 57.536 58.000 -0.228 0.000 0.998 715 F CB 1.229 39.828 39.000 -0.669 0.000 1.237 715 F HN 0.120 nan 8.300 nan 0.000 0.439 716 L N 4.462 125.907 121.223 0.369 0.000 2.305 716 L HA 0.500 4.842 4.340 0.003 0.000 0.284 716 L C 1.190 178.346 176.870 0.477 0.000 1.013 716 L CA -0.436 54.611 54.840 0.346 0.000 0.819 716 L CB 1.823 43.996 42.059 0.190 0.000 1.227 716 L HN 0.667 nan 8.230 nan 0.000 0.417 717 R N 3.016 123.760 120.500 0.406 0.000 2.052 717 R HA 0.159 4.501 4.340 0.003 0.000 0.226 717 R C 0.522 176.873 176.300 0.085 0.000 1.145 717 R CA 1.126 57.361 56.100 0.225 0.000 0.952 717 R CB 0.179 30.596 30.300 0.194 0.000 0.847 717 R HN 0.654 nan 8.270 nan 0.000 0.431 718 A N 2.440 125.318 122.820 0.096 0.000 3.047 718 A HA 0.380 4.701 4.320 0.003 0.000 0.337 718 A C -2.416 175.209 177.584 0.068 0.000 1.143 718 A CA -1.428 50.644 52.037 0.058 0.000 0.905 718 A CB 0.543 19.572 19.000 0.049 0.000 1.088 718 A HN 0.185 nan 8.150 nan 0.000 0.488 719 P HA 0.384 nan 4.420 nan 0.000 0.287 719 P C -0.077 177.257 177.300 0.056 0.000 1.294 719 P CA 0.264 63.406 63.100 0.071 0.000 0.776 719 P CB 1.200 32.942 31.700 0.071 0.000 0.889 720 T N -0.457 114.136 114.554 0.065 0.000 2.924 720 T HA 0.372 4.724 4.350 0.003 0.000 0.291 720 T C 1.147 175.893 174.700 0.078 0.000 1.045 720 T CA -0.841 61.300 62.100 0.068 0.000 1.015 720 T CB 1.018 69.932 68.868 0.078 0.000 1.103 720 T HN -0.068 nan 8.240 nan 0.000 0.496 721 M N 1.585 121.235 119.600 0.083 0.000 2.149 721 M HA 0.118 4.600 4.480 0.003 0.000 0.261 721 M C 2.372 178.778 176.300 0.178 0.000 1.064 721 M CA 1.734 57.096 55.300 0.104 0.000 1.102 721 M CB -1.606 31.076 32.600 0.136 0.000 1.369 721 M HN 0.974 nan 8.290 nan 0.000 0.408 722 G N -1.217 107.681 108.800 0.163 0.000 2.404 722 G HA2 -0.235 3.726 3.960 0.003 0.000 0.215 722 G HA3 -0.235 3.726 3.960 0.003 0.000 0.215 722 G C 1.733 176.731 174.900 0.164 0.000 1.174 722 G CA 1.056 46.256 45.100 0.167 0.000 0.780 722 G HN 0.350 nan 8.290 nan 0.000 0.537 723 K N 0.190 120.668 120.400 0.130 0.000 2.057 723 K HA 0.121 4.442 4.320 0.003 0.000 0.207 723 K C 2.361 179.044 176.600 0.138 0.000 1.049 723 K CA 0.791 57.148 56.287 0.118 0.000 0.931 723 K CB -0.577 31.980 32.500 0.095 0.000 0.714 723 K HN 0.319 nan 8.250 nan 0.000 0.440 724 L N 0.010 121.318 121.223 0.142 0.000 2.056 724 L HA -0.189 4.153 4.340 0.003 0.000 0.207 724 L C 1.835 178.875 176.870 0.284 0.000 1.078 724 L CA 1.674 56.589 54.840 0.125 0.000 0.749 724 L CB -0.473 41.645 42.059 0.098 0.000 0.901 724 L HN 0.297 nan 8.230 nan 0.000 0.433 725 T N -0.484 114.332 114.554 0.438 0.000 2.665 725 T HA -0.202 4.150 4.350 0.003 0.000 0.268 725 T C 2.004 177.072 174.700 0.614 0.000 1.035 725 T CA 1.796 64.332 62.100 0.727 0.000 1.151 725 T CB -0.279 68.976 68.868 0.646 0.000 0.862 725 T HN 0.597 nan 8.240 nan 0.000 0.438 726 S N 1.693 117.617 115.700 0.373 0.000 2.368 726 S HA -0.108 4.363 4.470 0.003 0.000 0.225 726 S C 2.115 176.928 174.600 0.355 0.000 1.030 726 S CA 1.222 59.613 58.200 0.320 0.000 0.999 726 S CB -0.641 62.668 63.200 0.182 0.000 0.844 726 S HN 0.407 nan 8.310 nan 0.000 0.459 727 M N 1.126 120.880 119.600 0.256 0.000 2.086 727 M HA -0.098 4.384 4.480 0.003 0.000 0.261 727 M C 2.495 178.958 176.300 0.271 0.000 1.067 727 M CA 1.649 57.068 55.300 0.198 0.000 1.116 727 M CB -0.713 31.911 32.600 0.040 0.000 1.348 727 M HN 0.327 nan 8.290 nan 0.000 0.407 728 H N -0.639 118.663 119.070 0.386 0.000 2.319 728 H HA -0.113 4.444 4.556 0.002 0.000 0.299 728 H C 2.108 177.628 175.328 0.320 0.000 1.092 728 H CA 1.781 58.059 56.048 0.384 0.000 1.302 728 H CB -0.564 29.493 29.762 0.492 0.000 1.373 728 H HN 0.344 nan 8.280 nan 0.000 0.497 729 F N -0.309 119.933 119.950 0.486 0.000 2.206 729 F HA -0.179 4.351 4.527 0.005 0.000 0.298 729 F C 2.605 178.617 175.800 0.354 0.000 1.090 729 F CA 0.793 59.031 58.000 0.398 0.000 1.323 729 F CB -0.507 38.649 39.000 0.261 0.000 1.028 729 F HN 0.065 nan 8.300 nan 0.000 0.492 730 Y N 0.561 121.069 120.300 0.346 0.000 2.128 730 Y HA -0.176 4.375 4.550 0.002 0.000 0.284 730 Y C 2.467 178.464 175.900 0.161 0.000 1.154 730 Y CA 1.755 59.982 58.100 0.212 0.000 1.149 730 Y CB -0.934 37.629 38.460 0.172 0.000 0.976 730 Y HN -0.003 nan 8.280 nan 0.000 0.505 731 G N -1.602 107.336 108.800 0.231 0.000 2.408 731 G HA2 -0.283 3.679 3.960 0.003 0.000 0.215 731 G HA3 -0.283 3.679 3.960 0.003 0.000 0.215 731 G C 1.390 176.323 174.900 0.056 0.000 1.156 731 G CA 0.513 45.696 45.100 0.138 0.000 0.793 731 G HN 0.619 nan 8.290 nan 0.000 0.535 732 W N 1.920 123.120 121.300 -0.166 0.000 2.315 732 W HA -0.118 4.543 4.660 0.001 0.000 0.323 732 W C 2.433 178.717 176.519 -0.392 0.000 1.233 732 W CA 1.977 58.970 57.345 -0.587 0.000 1.267 732 W CB -0.183 28.810 29.460 -0.778 0.000 1.160 732 W HN 0.133 nan 8.180 nan 0.000 0.474 733 K N -0.219 119.879 120.400 -0.502 0.000 2.211 733 K HA -0.122 4.199 4.320 0.003 0.000 0.203 733 K C 1.851 178.179 176.600 -0.453 0.000 1.050 733 K CA 1.046 56.957 56.287 -0.628 0.000 0.945 733 K CB -0.263 32.023 32.500 -0.358 0.000 0.732 733 K HN -0.001 nan 8.250 nan 0.000 0.451 734 K N -0.138 120.044 120.400 -0.363 0.000 2.442 734 K HA -0.062 4.260 4.320 0.003 0.000 0.198 734 K C 1.185 177.702 176.600 -0.137 0.000 1.042 734 K CA 1.044 57.188 56.287 -0.238 0.000 0.958 734 K CB 0.021 32.399 32.500 -0.205 0.000 0.766 734 K HN 0.452 nan 8.250 nan 0.000 0.474 735 G N 1.229 109.857 108.800 -0.288 0.000 2.131 735 G HA2 -0.231 3.730 3.960 0.003 0.000 0.223 735 G HA3 -0.231 3.730 3.960 0.003 0.000 0.223 735 G C 0.056 174.803 174.900 -0.256 0.000 0.990 735 G CA -0.155 44.707 45.100 -0.398 0.000 0.671 735 G HN 0.193 nan 8.290 nan 0.000 0.521 736 L N -0.200 121.028 121.223 0.008 0.000 2.485 736 L HA 0.193 4.534 4.340 0.003 0.000 0.275 736 L C 1.895 178.887 176.870 0.203 0.000 1.207 736 L CA 0.292 55.250 54.840 0.198 0.000 0.855 736 L CB 0.480 42.679 42.059 0.233 0.000 1.114 736 L HN 0.168 nan 8.230 nan 0.000 0.485 737 K N 0.988 121.504 120.400 0.194 0.000 2.020 737 K HA 0.021 4.343 4.320 0.003 0.000 0.206 737 K C 0.449 177.148 176.600 0.164 0.000 1.038 737 K CA 0.854 57.233 56.287 0.153 0.000 0.947 737 K CB 0.033 32.603 32.500 0.117 0.000 0.744 737 K HN 0.537 nan 8.250 nan 0.000 0.442 738 T N 1.004 115.619 114.554 0.101 0.000 2.794 738 T HA 0.141 4.492 4.350 0.003 0.000 0.304 738 T C 0.913 175.660 174.700 0.078 0.000 0.973 738 T CA -0.366 61.758 62.100 0.039 0.000 0.972 738 T CB 1.277 70.125 68.868 -0.033 0.000 0.952 738 T HN 0.380 nan 8.240 nan 0.000 0.509 739 G N 3.143 112.002 108.800 0.100 0.000 2.421 739 G HA2 0.109 4.071 3.960 0.003 0.000 0.217 739 G HA3 0.109 4.071 3.960 0.003 0.000 0.217 739 G C 0.331 175.344 174.900 0.189 0.000 1.143 739 G CA 0.334 45.604 45.100 0.283 0.000 0.784 739 G HN 0.579 nan 8.290 nan 0.000 0.541 740 M N -1.569 118.100 119.600 0.115 0.000 2.365 740 M HA 0.423 4.904 4.480 0.003 0.000 0.288 740 M C -1.158 175.202 176.300 0.100 0.000 1.152 740 M CA -0.920 54.455 55.300 0.126 0.000 0.948 740 M CB 1.715 34.433 32.600 0.197 0.000 1.729 740 M HN 0.064 nan 8.290 nan 0.000 0.487 741 Y N 3.466 123.683 120.300 -0.139 0.000 3.115 741 Y HA 0.469 5.020 4.550 0.002 0.000 0.252 741 Y C -0.861 174.871 175.900 -0.280 0.000 0.907 741 Y CA -0.101 57.734 58.100 -0.441 0.000 1.261 741 Y CB -0.153 38.092 38.460 -0.358 0.000 1.128 741 Y HN 0.580 nan 8.280 nan 0.000 0.541 742 Y N 1.532 121.555 120.300 -0.462 0.000 2.326 742 Y HA 0.280 4.832 4.550 0.003 0.000 0.333 742 Y C 0.140 175.918 175.900 -0.204 0.000 1.240 742 Y CA -0.166 57.775 58.100 -0.266 0.000 1.365 742 Y CB 0.458 38.666 38.460 -0.420 0.000 1.289 742 Y HN 0.162 nan 8.280 nan 0.000 0.548 743 L N 5.235 126.498 121.223 0.068 0.000 2.257 743 L HA 0.424 4.766 4.340 0.003 0.000 0.290 743 L C -0.771 176.078 176.870 -0.035 0.000 1.044 743 L CA -0.661 54.165 54.840 -0.023 0.000 0.810 743 L CB 0.199 42.274 42.059 0.027 0.000 1.193 743 L HN 0.652 nan 8.230 nan 0.000 0.425 744 R N 2.982 123.374 120.500 -0.180 0.000 2.460 744 R HA 0.472 4.813 4.340 0.003 0.000 0.303 744 R C -0.261 176.209 176.300 0.282 0.000 0.968 744 R CA -0.452 55.631 56.100 -0.029 0.000 0.889 744 R CB 1.972 32.124 30.300 -0.246 0.000 1.123 744 R HN 0.550 nan 8.270 nan 0.000 0.455 745 T N 0.575 115.344 114.554 0.358 0.000 2.858 745 T HA 0.401 4.753 4.350 0.003 0.000 0.285 745 T C -0.872 173.892 174.700 0.106 0.000 1.052 745 T CA -0.164 62.107 62.100 0.285 0.000 1.009 745 T CB 1.148 70.092 68.868 0.127 0.000 1.241 745 T HN 0.641 nan 8.240 nan 0.000 0.542 746 Q N 0.000 119.777 119.800 -0.038 0.000 2.315 746 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 746 Q CA 0.000 55.696 55.803 -0.178 0.000 1.022 746 Q CB 0.000 28.671 28.738 -0.112 0.000 1.108 746 Q HN 0.000 nan 8.270 nan 0.000 0.481