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 3itl_1_D DATA FIRST_RESID 3 DATA SEQUENCE EFRIAQDVVA RENDRRASAL KEDYEALGAN LARRGVDIEA VTAKVEKFFV DATA SEQUENCE AVPSWGVGTG GTRFARFPGT GEPRGIFDKL DDCAVIQQLT RATPNVSLHI DATA SEQUENCE PWDKADPKEL KARGDALGLG FDAMNSNTFS DAPGQAHSYK YGSLSHTNAA DATA SEQUENCE TRAQAVEHNL ECIEIGKAIG SKALTVWIGD GSNFPGQSNF TRAFERYLSA DATA SEQUENCE MAEIYKGLPD DWKLFSEHKM YEPAFYSTVV QDWGTNYLIA QTLGPKAQCL DATA SEQUENCE VDLGHHAPNT NIEMIVARLI QFGKLGGFHF NDSKYGDDDL DAGAIEPYRL DATA SEQUENCE FLVFNELVDA EARGVKGFHP AHMINQSHNV TDPIESLINS ANEIRRAYAQ DATA SEQUENCE ALLVDRAALS GYQEDNDALM ATETLKRAYR TDVEPILAEA RRRTGGAVDP DATA SEQUENCE VATYRASGYR ARVAAERPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.451 176.600 -0.249 0.000 1.382 3 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 3 E CB 0.000 29.725 29.700 0.042 0.000 0.812 4 F N 1.028 120.989 119.950 0.019 0.000 2.460 4 F HA 0.450 4.986 4.527 0.015 0.000 0.341 4 F C 1.275 177.100 175.800 0.042 0.000 1.130 4 F CA -1.020 56.991 58.000 0.018 0.000 0.962 4 F CB 1.564 40.571 39.000 0.011 0.000 1.171 4 F HN 0.358 nan 8.300 nan 0.000 0.436 5 R N 1.602 122.200 120.500 0.163 0.000 2.096 5 R HA 0.044 4.393 4.340 0.015 0.000 0.235 5 R C 0.422 176.849 176.300 0.211 0.000 1.127 5 R CA 0.977 57.189 56.100 0.187 0.000 0.968 5 R CB -0.012 30.351 30.300 0.105 0.000 0.861 5 R HN 0.346 nan 8.270 nan 0.000 0.440 6 I N 1.251 121.919 120.570 0.165 0.000 2.336 6 I HA 0.226 4.405 4.170 0.015 0.000 0.292 6 I C 0.287 176.483 176.117 0.131 0.000 0.991 6 I CA -1.628 59.755 61.300 0.138 0.000 1.227 6 I CB 1.029 39.083 38.000 0.089 0.000 1.366 6 I HN -0.065 nan 8.210 nan 0.000 0.466 7 A N 6.169 129.039 122.820 0.082 0.000 2.566 7 A HA 0.021 4.350 4.320 0.015 0.000 0.245 7 A C 1.279 178.847 177.584 -0.027 0.000 1.056 7 A CA 0.100 52.151 52.037 0.022 0.000 0.757 7 A CB 0.016 19.023 19.000 0.011 0.000 0.979 7 A HN 0.828 nan 8.150 nan 0.000 0.508 8 Q N 1.244 120.969 119.800 -0.125 0.000 2.181 8 Q HA -0.220 4.129 4.340 0.015 0.000 0.205 8 Q C 1.196 177.135 176.000 -0.101 0.000 0.980 8 Q CA 1.625 57.322 55.803 -0.178 0.000 0.862 8 Q CB -0.119 28.400 28.738 -0.364 0.000 0.905 8 Q HN 1.000 nan 8.270 nan 0.000 0.429 9 D N -0.041 120.311 120.400 -0.080 0.000 2.224 9 D HA -0.108 4.541 4.640 0.015 0.000 0.205 9 D C 1.755 178.036 176.300 -0.033 0.000 0.965 9 D CA 0.745 54.712 54.000 -0.054 0.000 0.852 9 D CB -0.363 40.410 40.800 -0.045 0.000 0.947 9 D HN 0.098 nan 8.370 nan 0.000 0.494 10 V N 0.586 120.487 119.914 -0.023 0.000 2.379 10 V HA -0.168 3.961 4.120 0.015 0.000 0.245 10 V C 2.826 178.917 176.094 -0.005 0.000 1.044 10 V CA 1.034 63.329 62.300 -0.009 0.000 1.036 10 V CB -0.197 31.628 31.823 0.003 0.000 0.664 10 V HN 0.113 nan 8.190 nan 0.000 0.453 11 V N 0.505 120.416 119.914 -0.005 0.000 2.295 11 V HA -0.245 3.884 4.120 0.015 0.000 0.246 11 V C 2.735 178.823 176.094 -0.010 0.000 1.049 11 V CA 2.071 64.371 62.300 0.002 0.000 1.024 11 V CB -1.156 30.673 31.823 0.009 0.000 0.648 11 V HN 0.546 nan 8.190 nan 0.000 0.447 12 A N -0.111 122.695 122.820 -0.023 0.000 1.902 12 A HA -0.257 4.072 4.320 0.015 0.000 0.217 12 A C 2.424 179.997 177.584 -0.020 0.000 1.181 12 A CA 2.088 54.110 52.037 -0.026 0.000 0.623 12 A CB -0.587 18.391 19.000 -0.037 0.000 0.818 12 A HN 0.470 nan 8.150 nan 0.000 0.443 13 R N -0.487 120.002 120.500 -0.018 0.000 2.080 13 R HA -0.153 4.197 4.340 0.015 0.000 0.236 13 R C 1.747 178.041 176.300 -0.010 0.000 1.137 13 R CA 1.706 57.797 56.100 -0.014 0.000 0.943 13 R CB -0.227 30.065 30.300 -0.013 0.000 0.846 13 R HN 0.419 nan 8.270 nan 0.000 0.431 14 E N 0.194 120.390 120.200 -0.006 0.000 2.338 14 E HA -0.112 4.247 4.350 0.015 0.000 0.197 14 E C 1.392 177.989 176.600 -0.004 0.000 1.007 14 E CA 0.826 57.225 56.400 -0.002 0.000 0.849 14 E CB -0.249 29.454 29.700 0.006 0.000 0.774 14 E HN 0.519 nan 8.360 nan 0.000 0.506 15 N N 0.522 119.218 118.700 -0.007 0.000 2.220 15 N HA -0.093 4.656 4.740 0.015 0.000 0.182 15 N C 1.186 176.687 175.510 -0.014 0.000 1.023 15 N CA 0.595 53.639 53.050 -0.011 0.000 0.856 15 N CB 0.177 38.656 38.487 -0.014 0.000 0.997 15 N HN 0.035 nan 8.380 nan 0.000 0.429 16 D N 1.002 121.393 120.400 -0.014 0.000 2.144 16 D HA -0.164 4.485 4.640 0.015 0.000 0.199 16 D C 1.788 178.081 176.300 -0.012 0.000 0.984 16 D CA 0.783 54.775 54.000 -0.015 0.000 0.834 16 D CB -0.170 40.621 40.800 -0.015 0.000 0.955 16 D HN 0.216 nan 8.370 nan 0.000 0.465 17 R N 0.708 121.202 120.500 -0.010 0.000 2.152 17 R HA -0.052 4.297 4.340 0.015 0.000 0.232 17 R C 1.349 177.645 176.300 -0.007 0.000 1.117 17 R CA 1.003 57.098 56.100 -0.007 0.000 0.981 17 R CB 0.193 30.490 30.300 -0.006 0.000 0.870 17 R HN 0.109 nan 8.270 nan 0.000 0.451 18 R N -1.350 119.145 120.500 -0.007 0.000 2.437 18 R HA 0.246 4.595 4.340 0.015 0.000 0.257 18 R C 1.655 177.949 176.300 -0.009 0.000 0.927 18 R CA 0.348 56.444 56.100 -0.007 0.000 1.078 18 R CB 0.697 30.994 30.300 -0.005 0.000 1.161 18 R HN 0.089 nan 8.270 nan 0.000 0.529 19 A N 1.026 123.838 122.820 -0.013 0.000 1.883 19 A HA -0.222 4.107 4.320 0.015 0.000 0.217 19 A C 2.153 179.731 177.584 -0.011 0.000 1.186 19 A CA 2.124 54.150 52.037 -0.017 0.000 0.624 19 A CB -0.559 18.429 19.000 -0.020 0.000 0.822 19 A HN 0.270 nan 8.150 nan 0.000 0.444 20 S N -0.509 115.187 115.700 -0.007 0.000 2.356 20 S HA -0.062 4.418 4.470 0.015 0.000 0.223 20 S C 2.190 176.792 174.600 0.003 0.000 1.032 20 S CA 1.698 59.897 58.200 -0.003 0.000 1.005 20 S CB -0.512 62.686 63.200 -0.003 0.000 0.867 20 S HN 0.855 nan 8.310 nan 0.000 0.449 21 A N 1.206 124.027 122.820 0.002 0.000 1.933 21 A HA 0.021 4.350 4.320 0.015 0.000 0.218 21 A C 2.148 179.741 177.584 0.014 0.000 1.175 21 A CA 1.605 53.645 52.037 0.005 0.000 0.628 21 A CB -0.852 18.149 19.000 0.001 0.000 0.814 21 A HN 0.575 nan 8.150 nan 0.000 0.444 22 L N 0.037 121.267 121.223 0.012 0.000 2.083 22 L HA -0.106 4.243 4.340 0.015 0.000 0.209 22 L C 2.235 179.138 176.870 0.055 0.000 1.083 22 L CA 2.596 57.451 54.840 0.025 0.000 0.752 22 L CB -0.585 41.473 42.059 -0.002 0.000 0.899 22 L HN 0.462 nan 8.230 nan 0.000 0.433 23 K N -0.841 119.578 120.400 0.032 0.000 2.057 23 K HA -0.186 4.143 4.320 0.015 0.000 0.207 23 K C 1.935 178.581 176.600 0.077 0.000 1.049 23 K CA 1.512 57.830 56.287 0.052 0.000 0.931 23 K CB -0.030 32.483 32.500 0.021 0.000 0.714 23 K HN 0.334 nan 8.250 nan 0.000 0.440 24 E N 1.156 121.383 120.200 0.045 0.000 2.051 24 E HA -0.181 4.178 4.350 0.015 0.000 0.192 24 E C 1.792 178.413 176.600 0.035 0.000 0.991 24 E CA 1.191 57.610 56.400 0.032 0.000 0.799 24 E CB -0.265 29.444 29.700 0.014 0.000 0.748 24 E HN 0.428 nan 8.360 nan 0.000 0.449 25 D N -0.149 120.277 120.400 0.043 0.000 2.117 25 D HA -0.146 4.503 4.640 0.015 0.000 0.198 25 D C 1.934 178.261 176.300 0.046 0.000 0.982 25 D CA 0.741 54.760 54.000 0.031 0.000 0.828 25 D CB -0.375 40.442 40.800 0.028 0.000 0.967 25 D HN 0.195 nan 8.370 nan 0.000 0.464 26 Y N 2.005 122.289 120.300 -0.027 0.000 2.200 26 Y HA -0.146 4.412 4.550 0.014 0.000 0.290 26 Y C 2.156 178.041 175.900 -0.025 0.000 1.137 26 Y CA 1.549 59.632 58.100 -0.027 0.000 1.163 26 Y CB 0.068 38.515 38.460 -0.022 0.000 0.988 26 Y HN -0.043 nan 8.280 nan 0.000 0.518 27 E N -0.340 119.912 120.200 0.087 0.000 2.106 27 E HA -0.187 4.172 4.350 0.015 0.000 0.192 27 E C 2.332 178.896 176.600 -0.059 0.000 0.984 27 E CA 0.838 57.246 56.400 0.013 0.000 0.806 27 E CB -0.276 29.455 29.700 0.051 0.000 0.750 27 E HN 0.556 nan 8.360 nan 0.000 0.458 28 A N 1.458 124.249 122.820 -0.048 0.000 1.873 28 A HA -0.155 4.174 4.320 0.015 0.000 0.215 28 A C 2.180 179.705 177.584 -0.100 0.000 1.186 28 A CA 0.978 52.979 52.037 -0.060 0.000 0.616 28 A CB -0.524 18.450 19.000 -0.043 0.000 0.823 28 A HN 0.216 nan 8.150 nan 0.000 0.442 29 L N 0.273 121.412 121.223 -0.139 0.000 2.083 29 L HA -0.010 4.339 4.340 0.015 0.000 0.209 29 L C 2.342 179.081 176.870 -0.219 0.000 1.083 29 L CA 2.229 56.963 54.840 -0.177 0.000 0.752 29 L CB -1.086 40.848 42.059 -0.208 0.000 0.899 29 L HN 0.302 nan 8.230 nan 0.000 0.433 30 G N -1.080 107.544 108.800 -0.294 0.000 2.418 30 G HA2 -0.245 3.724 3.960 0.015 0.000 0.217 30 G HA3 -0.245 3.724 3.960 0.015 0.000 0.217 30 G C 1.586 176.400 174.900 -0.144 0.000 1.158 30 G CA 0.775 45.716 45.100 -0.264 0.000 0.771 30 G HN 0.623 nan 8.290 nan 0.000 0.545 31 A N 1.019 123.774 122.820 -0.110 0.000 1.930 31 A HA -0.084 4.245 4.320 0.015 0.000 0.217 31 A C 2.203 179.746 177.584 -0.069 0.000 1.175 31 A CA 1.811 53.805 52.037 -0.072 0.000 0.627 31 A CB -0.541 18.427 19.000 -0.054 0.000 0.815 31 A HN 0.449 nan 8.150 nan 0.000 0.443 32 N N 0.443 119.096 118.700 -0.080 0.000 2.120 32 N HA -0.113 4.637 4.740 0.015 0.000 0.188 32 N C 1.750 177.218 175.510 -0.070 0.000 1.024 32 N CA 1.567 54.575 53.050 -0.071 0.000 0.852 32 N CB -0.254 38.186 38.487 -0.078 0.000 1.003 32 N HN 0.497 nan 8.380 nan 0.000 0.424 33 L N 0.798 121.968 121.223 -0.088 0.000 2.093 33 L HA -0.078 4.272 4.340 0.015 0.000 0.208 33 L C 2.751 179.584 176.870 -0.062 0.000 1.085 33 L CA 1.119 55.911 54.840 -0.080 0.000 0.755 33 L CB -0.552 41.445 42.059 -0.104 0.000 0.904 33 L HN 0.177 nan 8.230 nan 0.000 0.435 34 A N 0.175 122.958 122.820 -0.063 0.000 1.940 34 A HA -0.211 4.118 4.320 0.015 0.000 0.219 34 A C 2.364 179.927 177.584 -0.035 0.000 1.176 34 A CA 1.447 53.457 52.037 -0.045 0.000 0.631 34 A CB -0.476 18.498 19.000 -0.043 0.000 0.814 34 A HN 0.328 nan 8.150 nan 0.000 0.446 35 R N -0.905 119.573 120.500 -0.037 0.000 2.148 35 R HA -0.027 4.322 4.340 0.015 0.000 0.227 35 R C 1.606 177.892 176.300 -0.025 0.000 1.103 35 R CA 1.213 57.296 56.100 -0.029 0.000 0.983 35 R CB -0.150 30.132 30.300 -0.030 0.000 0.874 35 R HN 0.439 nan 8.270 nan 0.000 0.451 36 R N -0.463 120.020 120.500 -0.029 0.000 2.334 36 R HA 0.107 4.457 4.340 0.015 0.000 0.220 36 R C 0.669 176.958 176.300 -0.019 0.000 0.917 36 R CA 0.454 56.540 56.100 -0.022 0.000 1.073 36 R CB 0.753 31.037 30.300 -0.027 0.000 1.056 36 R HN 0.298 nan 8.270 nan 0.000 0.506 37 G N 0.658 109.445 108.800 -0.022 0.000 2.176 37 G HA2 -0.244 3.725 3.960 0.015 0.000 0.252 37 G HA3 -0.244 3.725 3.960 0.015 0.000 0.252 37 G C -0.099 174.788 174.900 -0.021 0.000 1.024 37 G CA 0.135 45.224 45.100 -0.019 0.000 0.755 37 G HN 0.163 nan 8.290 nan 0.000 0.507 38 V N 0.251 120.147 119.914 -0.030 0.000 2.604 38 V HA 0.552 4.681 4.120 0.015 0.000 0.305 38 V C -0.404 175.665 176.094 -0.042 0.000 1.043 38 V CA -0.964 61.315 62.300 -0.035 0.000 0.888 38 V CB 2.037 33.834 31.823 -0.043 0.000 0.995 38 V HN 0.292 nan 8.190 nan 0.000 0.429 39 D N 3.344 123.724 120.400 -0.034 0.000 2.380 39 D HA 0.223 4.872 4.640 0.015 0.000 0.230 39 D C 0.952 177.228 176.300 -0.039 0.000 1.154 39 D CA -0.160 53.822 54.000 -0.031 0.000 0.859 39 D CB 1.373 42.165 40.800 -0.012 0.000 1.045 39 D HN 0.555 nan 8.370 nan 0.000 0.495 40 I N 3.185 123.714 120.570 -0.069 0.000 2.335 40 I HA -0.269 3.911 4.170 0.015 0.000 0.251 40 I C 1.814 177.931 176.117 -0.001 0.000 1.129 40 I CA 1.258 62.501 61.300 -0.096 0.000 1.402 40 I CB 0.319 38.166 38.000 -0.255 0.000 1.069 40 I HN 0.365 nan 8.210 nan 0.000 0.424 41 E N 1.404 121.627 120.200 0.038 0.000 2.110 41 E HA -0.203 4.156 4.350 0.015 0.000 0.193 41 E C 1.981 178.614 176.600 0.054 0.000 0.988 41 E CA 1.739 58.190 56.400 0.086 0.000 0.804 41 E CB -0.297 29.446 29.700 0.072 0.000 0.745 41 E HN 0.536 nan 8.360 nan 0.000 0.458 42 A N 0.008 122.843 122.820 0.025 0.000 1.969 42 A HA -0.085 4.244 4.320 0.015 0.000 0.218 42 A C 2.450 180.041 177.584 0.011 0.000 1.169 42 A CA 1.513 53.561 52.037 0.018 0.000 0.635 42 A CB -0.542 18.462 19.000 0.006 0.000 0.810 42 A HN 0.196 nan 8.150 nan 0.000 0.445 43 V N -0.502 119.409 119.914 -0.005 0.000 2.323 43 V HA -0.188 3.941 4.120 0.015 0.000 0.244 43 V C 2.696 178.793 176.094 0.005 0.000 1.041 43 V CA 2.370 64.652 62.300 -0.031 0.000 1.025 43 V CB -1.350 30.436 31.823 -0.061 0.000 0.656 43 V HN 0.564 nan 8.190 nan 0.000 0.451 44 T N 0.717 115.300 114.554 0.048 0.000 2.759 44 T HA -0.190 4.170 4.350 0.015 0.000 0.269 44 T C 2.051 176.787 174.700 0.060 0.000 1.042 44 T CA 1.640 63.788 62.100 0.080 0.000 1.140 44 T CB -0.445 68.514 68.868 0.153 0.000 0.864 44 T HN 0.563 nan 8.240 nan 0.000 0.455 45 A N 1.641 124.493 122.820 0.054 0.000 1.933 45 A HA -0.115 4.214 4.320 0.015 0.000 0.218 45 A C 2.288 179.903 177.584 0.051 0.000 1.175 45 A CA 1.454 53.519 52.037 0.047 0.000 0.628 45 A CB -0.357 18.669 19.000 0.043 0.000 0.814 45 A HN 0.445 nan 8.150 nan 0.000 0.444 46 K N -0.560 119.880 120.400 0.067 0.000 2.103 46 K HA 0.006 4.335 4.320 0.015 0.000 0.204 46 K C 1.864 178.580 176.600 0.192 0.000 1.052 46 K CA 1.139 57.502 56.287 0.125 0.000 0.945 46 K CB -0.269 32.311 32.500 0.134 0.000 0.722 46 K HN 0.292 nan 8.250 nan 0.000 0.443 47 V N 2.853 122.860 119.914 0.155 0.000 2.343 47 V HA -0.245 3.884 4.120 0.015 0.000 0.247 47 V C 2.179 178.314 176.094 0.068 0.000 1.051 47 V CA 2.110 64.508 62.300 0.163 0.000 1.036 47 V CB -0.631 31.234 31.823 0.071 0.000 0.654 47 V HN 0.479 nan 8.190 nan 0.000 0.451 48 E N 0.282 120.502 120.200 0.034 0.000 2.516 48 E HA -0.176 4.183 4.350 0.015 0.000 0.199 48 E C 1.585 178.123 176.600 -0.104 0.000 1.069 48 E CA 0.789 57.198 56.400 0.014 0.000 0.876 48 E CB -0.167 29.558 29.700 0.043 0.000 0.843 48 E HN 0.555 nan 8.360 nan 0.000 0.530 49 K N 0.092 120.362 120.400 -0.217 0.000 2.358 49 K HA 0.142 4.471 4.320 0.015 0.000 0.200 49 K C -0.424 175.602 176.600 -0.957 0.000 1.030 49 K CA -0.368 55.610 56.287 -0.515 0.000 1.097 49 K CB 0.362 32.745 32.500 -0.195 0.000 0.862 49 K HN 0.039 nan 8.250 nan 0.000 0.534 50 F N 1.604 121.082 119.950 -0.786 0.000 2.411 50 F HA 0.305 4.839 4.527 0.011 0.000 0.355 50 F C -0.701 174.698 175.800 -0.668 0.000 1.117 50 F CA -0.832 56.719 58.000 -0.748 0.000 1.139 50 F CB 0.341 38.926 39.000 -0.691 0.000 1.120 50 F HN -0.234 nan 8.300 nan 0.000 0.493 51 F N 5.223 124.709 119.950 -0.774 0.000 2.546 51 F HA 0.684 5.225 4.527 0.024 0.000 0.320 51 F C -0.567 174.917 175.800 -0.527 0.000 1.076 51 F CA -1.455 56.274 58.000 -0.451 0.000 0.928 51 F CB 1.598 40.445 39.000 -0.255 0.000 1.189 51 F HN 0.224 nan 8.300 nan 0.000 0.465 52 V N 1.864 121.785 119.914 0.011 0.000 2.760 52 V HA 0.868 4.997 4.120 0.015 0.000 0.309 52 V C -0.766 175.380 176.094 0.087 0.000 1.077 52 V CA -0.755 61.603 62.300 0.096 0.000 0.910 52 V CB 1.551 33.497 31.823 0.204 0.000 1.008 52 V HN 1.054 nan 8.190 nan 0.000 0.424 53 A N 5.556 128.435 122.820 0.098 0.000 2.371 53 A HA 0.699 5.028 4.320 0.015 0.000 0.257 53 A C -0.067 177.516 177.584 -0.002 0.000 1.089 53 A CA 0.141 52.197 52.037 0.032 0.000 0.794 53 A CB 0.888 19.918 19.000 0.051 0.000 1.029 53 A HN 1.860 nan 8.150 nan 0.000 0.488 54 V N 0.137 120.012 119.914 -0.066 0.000 2.532 54 V HA 0.682 4.811 4.120 0.015 0.000 0.295 54 V C -2.569 173.380 176.094 -0.242 0.000 1.041 54 V CA -2.418 59.806 62.300 -0.126 0.000 0.926 54 V CB 1.443 33.194 31.823 -0.119 0.000 0.992 54 V HN 0.769 nan 8.190 nan 0.000 0.457 55 P HA 0.201 nan 4.420 nan 0.000 0.287 55 P C 0.891 177.750 177.300 -0.734 0.000 1.294 55 P CA 0.006 62.477 63.100 -1.049 0.000 0.776 55 P CB 1.707 32.453 31.700 -1.590 0.000 0.889 56 S N 3.291 118.764 115.700 -0.379 0.000 2.387 56 S HA -0.201 4.279 4.470 0.015 0.000 0.230 56 S C 1.502 176.164 174.600 0.104 0.000 1.035 56 S CA 0.964 59.174 58.200 0.017 0.000 1.014 56 S CB -1.488 61.876 63.200 0.273 0.000 0.836 56 S HN 0.686 nan 8.310 nan 0.000 0.466 57 W N 1.532 122.962 121.300 0.215 0.000 2.937 57 W HA 0.551 5.220 4.660 0.015 0.000 0.245 57 W C 1.657 178.229 176.519 0.089 0.000 1.306 57 W CA -0.172 57.261 57.345 0.146 0.000 1.470 57 W CB -0.630 28.996 29.460 0.277 0.000 1.132 57 W HN 0.240 nan 8.180 nan 0.000 0.675 58 G N 0.556 109.232 108.800 -0.205 0.000 3.126 58 G HA2 0.064 4.033 3.960 0.015 0.000 0.224 58 G HA3 0.064 4.033 3.960 0.015 0.000 0.224 58 G C 0.988 175.963 174.900 0.125 0.000 1.142 58 G CA 0.383 45.471 45.100 -0.021 0.000 0.759 58 G HN 0.214 nan 8.290 nan 0.000 0.550 59 V N 0.699 120.633 119.914 0.034 0.000 2.951 59 V HA 0.185 4.314 4.120 0.015 0.000 0.255 59 V C 1.831 177.968 176.094 0.070 0.000 1.088 59 V CA 1.156 63.475 62.300 0.032 0.000 1.109 59 V CB -0.246 31.590 31.823 0.022 0.000 0.724 59 V HN 0.316 nan 8.190 nan 0.000 0.471 60 G N -0.538 108.313 108.800 0.086 0.000 2.491 60 G HA2 0.437 4.406 3.960 0.015 0.000 0.327 60 G HA3 0.437 4.406 3.960 0.015 0.000 0.327 60 G C -0.342 174.619 174.900 0.102 0.000 1.189 60 G CA -0.258 44.890 45.100 0.080 0.000 0.956 60 G HN 0.133 nan 8.290 nan 0.000 0.491 61 T N 0.291 114.901 114.554 0.093 0.000 2.916 61 T HA 0.452 4.811 4.350 0.015 0.000 0.303 61 T C 0.919 175.667 174.700 0.081 0.000 1.025 61 T CA 0.539 62.705 62.100 0.110 0.000 1.142 61 T CB 1.055 69.990 68.868 0.110 0.000 0.947 61 T HN 0.715 nan 8.240 nan 0.000 0.544 62 G N 0.855 109.709 108.800 0.089 0.000 2.511 62 G HA2 0.719 4.689 3.960 0.015 0.000 0.316 62 G HA3 0.719 4.689 3.960 0.015 0.000 0.316 62 G C -0.115 174.821 174.900 0.061 0.000 1.210 62 G CA -0.446 44.686 45.100 0.053 0.000 0.969 62 G HN 0.969 nan 8.290 nan 0.000 0.492 63 G N -1.751 107.074 108.800 0.040 0.000 2.721 63 G HA2 0.730 4.699 3.960 0.015 0.000 0.296 63 G HA3 0.730 4.699 3.960 0.015 0.000 0.296 63 G C -0.404 174.528 174.900 0.054 0.000 1.383 63 G CA 0.332 45.459 45.100 0.044 0.000 0.788 63 G HN 1.114 nan 8.290 nan 0.000 0.500 64 T N -3.027 111.567 114.554 0.067 0.000 2.841 64 T HA 0.440 4.799 4.350 0.015 0.000 0.276 64 T C 1.380 176.088 174.700 0.013 0.000 1.003 64 T CA -0.250 61.902 62.100 0.086 0.000 0.995 64 T CB 1.671 70.658 68.868 0.198 0.000 1.260 64 T HN 0.769 nan 8.240 nan 0.000 0.581 65 R N -0.619 119.840 120.500 -0.068 0.000 2.280 65 R HA 0.129 4.479 4.340 0.015 0.000 0.207 65 R C 1.046 177.134 176.300 -0.353 0.000 1.043 65 R CA 1.000 56.964 56.100 -0.226 0.000 1.006 65 R CB -0.671 29.435 30.300 -0.325 0.000 0.885 65 R HN 0.498 nan 8.270 nan 0.000 0.467 66 F N 0.860 120.815 119.950 0.009 0.000 2.446 66 F HA 0.406 4.942 4.527 0.015 0.000 0.292 66 F C 1.051 176.816 175.800 -0.058 0.000 1.096 66 F CA 0.525 58.524 58.000 -0.001 0.000 1.438 66 F CB 0.479 39.496 39.000 0.030 0.000 1.107 66 F HN 0.210 nan 8.300 nan 0.000 0.546 67 A N -0.463 122.377 122.820 0.033 0.000 2.549 67 A HA 0.680 5.009 4.320 0.015 0.000 0.291 67 A C -1.057 176.318 177.584 -0.348 0.000 1.034 67 A CA -0.937 50.956 52.037 -0.240 0.000 0.655 67 A CB 0.929 19.657 19.000 -0.454 0.000 1.299 67 A HN 0.031 nan 8.150 nan 0.000 0.427 68 R N -0.270 119.924 120.500 -0.511 0.000 2.561 68 R HA 0.633 4.982 4.340 0.015 0.000 0.297 68 R C -1.919 174.076 176.300 -0.508 0.000 0.969 68 R CA -0.313 55.583 56.100 -0.339 0.000 0.879 68 R CB 1.431 31.637 30.300 -0.157 0.000 1.178 68 R HN 0.513 nan 8.270 nan 0.000 0.445 69 F N 3.645 123.624 119.950 0.048 0.000 2.550 69 F HA 0.272 4.808 4.527 0.015 0.000 0.348 69 F C -1.655 174.171 175.800 0.044 0.000 1.219 69 F CA -2.096 55.931 58.000 0.045 0.000 1.203 69 F CB 0.820 39.849 39.000 0.048 0.000 1.436 69 F HN 0.224 nan 8.300 nan 0.000 0.541 70 P HA 0.202 nan 4.420 nan 0.000 0.268 70 P C 0.354 177.726 177.300 0.120 0.000 1.208 70 P CA 0.131 63.299 63.100 0.114 0.000 0.777 70 P CB 1.480 33.221 31.700 0.068 0.000 0.875 71 G N 1.010 109.871 108.800 0.102 0.000 2.606 71 G HA2 0.538 4.507 3.960 0.015 0.000 0.262 71 G HA3 0.538 4.507 3.960 0.015 0.000 0.262 71 G C -0.329 174.615 174.900 0.072 0.000 1.394 71 G CA -0.384 44.770 45.100 0.090 0.000 1.044 71 G HN 0.679 nan 8.290 nan 0.000 0.553 72 T N -3.442 111.150 114.554 0.064 0.000 2.913 72 T HA 0.454 4.813 4.350 0.015 0.000 0.287 72 T C 1.200 175.929 174.700 0.048 0.000 1.008 72 T CA 0.735 62.864 62.100 0.048 0.000 1.067 72 T CB 1.081 69.969 68.868 0.034 0.000 0.996 72 T HN 2.174 nan 8.240 nan 0.000 0.513 73 G N 1.334 110.153 108.800 0.032 0.000 2.273 73 G HA2 -0.202 3.768 3.960 0.015 0.000 0.280 73 G HA3 -0.202 3.768 3.960 0.015 0.000 0.280 73 G C -0.037 174.894 174.900 0.051 0.000 1.047 73 G CA -0.105 45.010 45.100 0.026 0.000 0.869 73 G HN 0.893 nan 8.290 nan 0.000 0.502 74 E N 0.873 121.105 120.200 0.054 0.000 2.414 74 E HA 0.163 4.522 4.350 0.015 0.000 0.263 74 E C -1.629 175.008 176.600 0.061 0.000 1.000 74 E CA -1.234 55.203 56.400 0.061 0.000 0.914 74 E CB 0.627 30.358 29.700 0.052 0.000 0.948 74 E HN 0.358 nan 8.360 nan 0.000 0.444 75 P HA 0.081 nan 4.420 nan 0.000 0.268 75 P C 0.080 177.423 177.300 0.070 0.000 1.204 75 P CA 0.075 63.224 63.100 0.081 0.000 0.768 75 P CB 0.674 32.430 31.700 0.093 0.000 0.842 76 R N 1.452 121.999 120.500 0.079 0.000 2.240 76 R HA 0.252 4.601 4.340 0.015 0.000 0.203 76 R C 1.302 177.655 176.300 0.088 0.000 1.011 76 R CA 0.806 56.951 56.100 0.074 0.000 1.007 76 R CB 0.081 30.426 30.300 0.076 0.000 0.911 76 R HN 0.697 nan 8.270 nan 0.000 0.468 77 G N -0.680 108.185 108.800 0.108 0.000 2.427 77 G HA2 0.089 4.058 3.960 0.015 0.000 0.306 77 G HA3 0.089 4.058 3.960 0.015 0.000 0.306 77 G C -0.284 174.676 174.900 0.101 0.000 1.280 77 G CA -0.746 44.422 45.100 0.113 0.000 0.837 77 G HN -0.032 nan 8.290 nan 0.000 0.482 78 I N -0.349 120.245 120.570 0.040 0.000 2.264 78 I HA 0.031 4.211 4.170 0.015 0.000 0.248 78 I C 2.255 178.310 176.117 -0.102 0.000 1.111 78 I CA 1.603 62.869 61.300 -0.056 0.000 1.382 78 I CB -0.432 37.459 38.000 -0.182 0.000 1.060 78 I HN 0.397 nan 8.210 nan 0.000 0.418 79 F N 0.719 120.736 119.950 0.111 0.000 2.186 79 F HA -0.166 4.370 4.527 0.015 0.000 0.299 79 F C 2.333 178.190 175.800 0.095 0.000 1.090 79 F CA 1.525 59.585 58.000 0.101 0.000 1.307 79 F CB -0.847 38.202 39.000 0.082 0.000 1.019 79 F HN 0.115 nan 8.300 nan 0.000 0.489 80 D N 0.142 120.689 120.400 0.245 0.000 2.144 80 D HA -0.109 4.540 4.640 0.015 0.000 0.200 80 D C 2.109 178.499 176.300 0.151 0.000 0.978 80 D CA 0.995 55.103 54.000 0.179 0.000 0.833 80 D CB -0.248 40.638 40.800 0.142 0.000 0.961 80 D HN 0.245 nan 8.370 nan 0.000 0.470 81 K N 0.272 120.746 120.400 0.123 0.000 2.057 81 K HA -0.043 4.286 4.320 0.015 0.000 0.207 81 K C 2.283 178.932 176.600 0.082 0.000 1.049 81 K CA 0.576 56.920 56.287 0.096 0.000 0.931 81 K CB -0.080 32.474 32.500 0.089 0.000 0.714 81 K HN 0.144 nan 8.250 nan 0.000 0.440 82 L N 1.035 122.312 121.223 0.091 0.000 2.046 82 L HA -0.217 4.132 4.340 0.015 0.000 0.208 82 L C 1.860 178.774 176.870 0.073 0.000 1.077 82 L CA 1.077 55.962 54.840 0.076 0.000 0.747 82 L CB -0.503 41.623 42.059 0.112 0.000 0.896 82 L HN 0.174 nan 8.230 nan 0.000 0.432 83 D N 0.169 120.644 120.400 0.125 0.000 2.123 83 D HA -0.187 4.462 4.640 0.015 0.000 0.196 83 D C 1.786 178.166 176.300 0.133 0.000 0.992 83 D CA 1.288 55.372 54.000 0.140 0.000 0.833 83 D CB -0.186 40.728 40.800 0.189 0.000 0.954 83 D HN 0.296 nan 8.370 nan 0.000 0.455 84 D N -0.523 119.962 120.400 0.141 0.000 2.149 84 D HA -0.065 4.584 4.640 0.015 0.000 0.201 84 D C 2.113 178.390 176.300 -0.037 0.000 0.972 84 D CA 0.382 54.440 54.000 0.097 0.000 0.835 84 D CB -0.484 40.401 40.800 0.141 0.000 0.966 84 D HN 0.220 nan 8.370 nan 0.000 0.476 85 C N 1.056 120.339 119.300 -0.029 0.000 2.419 85 C HA 0.019 4.488 4.460 0.015 0.000 0.281 85 C C 2.833 177.760 174.990 -0.105 0.000 1.336 85 C CA 0.577 59.548 59.018 -0.078 0.000 1.770 85 C CB -0.957 26.741 27.740 -0.070 0.000 1.929 85 C HN 0.349 nan 8.230 nan 0.000 0.509 86 A N 0.273 123.042 122.820 -0.085 0.000 1.972 86 A HA -0.084 4.245 4.320 0.015 0.000 0.219 86 A C 2.244 179.752 177.584 -0.127 0.000 1.169 86 A CA 1.967 53.941 52.037 -0.105 0.000 0.635 86 A CB -0.546 18.412 19.000 -0.070 0.000 0.810 86 A HN 0.384 nan 8.150 nan 0.000 0.446 87 V N 0.242 120.058 119.914 -0.164 0.000 2.358 87 V HA -0.253 3.876 4.120 0.015 0.000 0.246 87 V C 2.402 178.394 176.094 -0.171 0.000 1.047 87 V CA 1.938 64.109 62.300 -0.215 0.000 1.035 87 V CB -0.695 30.870 31.823 -0.430 0.000 0.658 87 V HN 0.583 nan 8.190 nan 0.000 0.452 88 I N 0.134 120.595 120.570 -0.181 0.000 2.163 88 I HA -0.310 3.870 4.170 0.015 0.000 0.243 88 I C 2.659 178.705 176.117 -0.118 0.000 1.085 88 I CA 1.960 63.162 61.300 -0.163 0.000 1.347 88 I CB -0.423 37.480 38.000 -0.161 0.000 1.044 88 I HN 0.362 nan 8.210 nan 0.000 0.408 89 Q N 1.136 120.864 119.800 -0.120 0.000 2.079 89 Q HA -0.251 4.098 4.340 0.015 0.000 0.200 89 Q C 2.135 178.082 176.000 -0.088 0.000 0.974 89 Q CA 1.718 57.454 55.803 -0.112 0.000 0.840 89 Q CB -0.378 28.269 28.738 -0.151 0.000 0.898 89 Q HN 0.477 nan 8.270 nan 0.000 0.430 90 Q N -0.609 119.139 119.800 -0.087 0.000 2.084 90 Q HA -0.129 4.221 4.340 0.015 0.000 0.202 90 Q C 1.890 177.886 176.000 -0.007 0.000 0.978 90 Q CA 1.595 57.372 55.803 -0.042 0.000 0.844 90 Q CB -0.010 28.716 28.738 -0.020 0.000 0.898 90 Q HN 0.525 nan 8.270 nan 0.000 0.426 91 L N -0.552 120.656 121.223 -0.024 0.000 2.162 91 L HA -0.034 4.315 4.340 0.015 0.000 0.205 91 L C 2.555 179.417 176.870 -0.013 0.000 1.086 91 L CA 1.430 56.264 54.840 -0.010 0.000 0.778 91 L CB -0.351 41.698 42.059 -0.016 0.000 0.928 91 L HN 0.339 nan 8.230 nan 0.000 0.446 92 T N -4.768 109.770 114.554 -0.026 0.000 3.040 92 T HA 0.043 4.402 4.350 0.015 0.000 0.252 92 T C 1.185 175.898 174.700 0.021 0.000 1.064 92 T CA -0.295 61.799 62.100 -0.010 0.000 1.110 92 T CB 0.182 69.037 68.868 -0.021 0.000 0.921 92 T HN 0.106 nan 8.240 nan 0.000 0.480 93 R N 0.368 120.874 120.500 0.011 0.000 3.953 93 R HA -0.160 4.189 4.340 0.015 0.000 0.340 93 R C 0.863 177.241 176.300 0.130 0.000 1.195 93 R CA 0.899 57.022 56.100 0.038 0.000 0.929 93 R CB -2.399 27.939 30.300 0.063 0.000 1.402 93 R HN 0.717 nan 8.270 nan 0.000 0.540 94 A N -0.232 122.656 122.820 0.114 0.000 2.469 94 A HA 0.185 4.514 4.320 0.015 0.000 0.245 94 A C 0.845 178.520 177.584 0.152 0.000 1.221 94 A CA 0.793 52.971 52.037 0.235 0.000 0.946 94 A CB 0.457 19.553 19.000 0.160 0.000 1.049 94 A HN 0.285 nan 8.150 nan 0.000 0.529 95 T N -2.545 112.007 114.554 -0.004 0.000 3.630 95 T HA 0.334 4.693 4.350 0.015 0.000 0.238 95 T C -1.842 172.750 174.700 -0.180 0.000 1.195 95 T CA -0.972 61.086 62.100 -0.071 0.000 1.433 95 T CB 0.915 69.743 68.868 -0.065 0.000 0.940 95 T HN 0.099 nan 8.240 nan 0.000 0.641 96 P HA 0.011 nan 4.420 nan 0.000 0.223 96 P C -0.180 176.932 177.300 -0.314 0.000 1.151 96 P CA 0.541 63.413 63.100 -0.380 0.000 0.787 96 P CB 0.247 31.566 31.700 -0.636 0.000 0.788 97 N N -0.364 118.188 118.700 -0.247 0.000 2.319 97 N HA 0.346 5.096 4.740 0.015 0.000 0.305 97 N C -0.848 174.569 175.510 -0.154 0.000 1.103 97 N CA -0.621 52.298 53.050 -0.218 0.000 0.815 97 N CB 2.671 41.072 38.487 -0.143 0.000 1.288 97 N HN -0.246 nan 8.380 nan 0.000 0.493 98 V N 0.680 120.502 119.914 -0.153 0.000 2.628 98 V HA 0.383 4.512 4.120 0.015 0.000 0.306 98 V C 0.069 176.237 176.094 0.123 0.000 1.045 98 V CA -0.698 61.580 62.300 -0.037 0.000 0.905 98 V CB 1.878 33.683 31.823 -0.031 0.000 0.997 98 V HN 0.587 nan 8.190 nan 0.000 0.436 99 S N 5.056 120.815 115.700 0.098 0.000 2.438 99 S HA 0.628 5.108 4.470 0.015 0.000 0.293 99 S C -0.327 174.498 174.600 0.375 0.000 1.141 99 S CA -0.430 57.903 58.200 0.221 0.000 1.080 99 S CB 0.500 63.821 63.200 0.201 0.000 0.978 99 S HN 0.461 nan 8.310 nan 0.000 0.479 100 L N 3.384 124.838 121.223 0.385 0.000 2.360 100 L HA 0.493 4.842 4.340 0.015 0.000 0.271 100 L C 0.078 177.199 176.870 0.418 0.000 1.057 100 L CA -0.706 54.370 54.840 0.394 0.000 0.803 100 L CB 0.804 42.971 42.059 0.179 0.000 1.207 100 L HN 0.571 nan 8.230 nan 0.000 0.445 101 H N 3.363 122.656 119.070 0.372 0.000 2.658 101 H HA 0.456 5.021 4.556 0.015 0.000 0.337 101 H C -1.012 174.344 175.328 0.047 0.000 1.009 101 H CA -0.550 55.565 56.048 0.111 0.000 1.231 101 H CB 1.703 31.466 29.762 0.002 0.000 1.508 101 H HN 0.224 nan 8.280 nan 0.000 0.517 102 I N 6.844 127.483 120.570 0.116 0.000 2.412 102 I HA 0.199 4.378 4.170 0.015 0.000 0.296 102 I C -1.645 174.512 176.117 0.067 0.000 0.987 102 I CA -2.664 58.697 61.300 0.100 0.000 1.180 102 I CB 1.779 39.805 38.000 0.044 0.000 1.340 102 I HN 0.448 nan 8.210 nan 0.000 0.455 103 P HA -0.027 nan 4.420 nan 0.000 0.249 103 P C 1.102 178.524 177.300 0.203 0.000 1.229 103 P CA 0.393 63.554 63.100 0.102 0.000 0.788 103 P CB 0.206 31.958 31.700 0.086 0.000 1.072 104 W N 1.902 123.252 121.300 0.083 0.000 2.321 104 W HA -0.118 4.551 4.660 0.015 0.000 0.306 104 W C 0.950 177.524 176.519 0.091 0.000 1.217 104 W CA 1.173 58.563 57.345 0.075 0.000 1.257 104 W CB -1.592 27.915 29.460 0.077 0.000 1.145 104 W HN 0.120 nan 8.180 nan 0.000 0.509 105 D N -0.437 120.166 120.400 0.339 0.000 2.427 105 D HA 0.027 4.676 4.640 0.015 0.000 0.224 105 D C 0.325 176.677 176.300 0.087 0.000 1.157 105 D CA 0.049 54.163 54.000 0.190 0.000 0.828 105 D CB -0.218 40.699 40.800 0.196 0.000 0.974 105 D HN 0.058 nan 8.370 nan 0.000 0.498 106 K N 1.211 121.675 120.400 0.106 0.000 2.451 106 K HA 0.323 4.652 4.320 0.015 0.000 0.280 106 K C -0.392 176.241 176.600 0.055 0.000 1.020 106 K CA 0.072 56.398 56.287 0.064 0.000 1.008 106 K CB 0.423 32.969 32.500 0.077 0.000 0.917 106 K HN 0.082 nan 8.250 nan 0.000 0.478 107 A N 3.431 126.274 122.820 0.038 0.000 2.515 107 A HA 0.154 4.483 4.320 0.015 0.000 0.292 107 A C -1.691 175.941 177.584 0.082 0.000 1.065 107 A CA -0.888 51.201 52.037 0.087 0.000 0.641 107 A CB 0.568 19.615 19.000 0.078 0.000 1.306 107 A HN 0.797 nan 8.150 nan 0.000 0.441 108 D N 0.779 121.264 120.400 0.141 0.000 2.426 108 D HA 0.303 4.952 4.640 0.015 0.000 0.261 108 D C -1.487 174.864 176.300 0.086 0.000 1.245 108 D CA -0.667 53.397 54.000 0.106 0.000 0.917 108 D CB 0.809 41.681 40.800 0.120 0.000 1.123 108 D HN 0.109 nan 8.370 nan 0.000 0.508 109 P HA -0.190 nan 4.420 nan 0.000 0.216 109 P C 0.800 178.108 177.300 0.013 0.000 1.150 109 P CA 1.520 64.607 63.100 -0.023 0.000 0.843 109 P CB 0.175 31.855 31.700 -0.033 0.000 0.787 110 K N -0.306 120.121 120.400 0.046 0.000 2.097 110 K HA -0.144 4.185 4.320 0.015 0.000 0.206 110 K C 2.026 178.690 176.600 0.105 0.000 1.049 110 K CA 1.257 57.582 56.287 0.063 0.000 0.933 110 K CB -0.299 32.231 32.500 0.051 0.000 0.717 110 K HN 0.293 nan 8.250 nan 0.000 0.442 111 E N 0.815 121.104 120.200 0.149 0.000 2.107 111 E HA -0.100 4.259 4.350 0.015 0.000 0.191 111 E C 2.063 178.880 176.600 0.362 0.000 0.982 111 E CA 0.605 57.143 56.400 0.229 0.000 0.809 111 E CB -0.005 29.853 29.700 0.263 0.000 0.756 111 E HN 0.224 nan 8.360 nan 0.000 0.459 112 L N 0.948 122.335 121.223 0.274 0.000 2.017 112 L HA -0.202 4.147 4.340 0.015 0.000 0.208 112 L C 2.547 179.590 176.870 0.289 0.000 1.073 112 L CA 1.063 56.013 54.840 0.184 0.000 0.745 112 L CB -0.301 41.679 42.059 -0.131 0.000 0.894 112 L HN 0.020 nan 8.230 nan 0.000 0.432 113 K N 0.546 121.065 120.400 0.199 0.000 2.057 113 K HA -0.114 4.215 4.320 0.015 0.000 0.207 113 K C 1.995 178.733 176.600 0.230 0.000 1.049 113 K CA 1.548 58.007 56.287 0.286 0.000 0.931 113 K CB -0.359 32.237 32.500 0.161 0.000 0.714 113 K HN 0.229 nan 8.250 nan 0.000 0.440 114 A N 0.620 123.548 122.820 0.180 0.000 1.877 114 A HA -0.158 4.171 4.320 0.015 0.000 0.216 114 A C 2.217 179.887 177.584 0.144 0.000 1.186 114 A CA 1.916 54.034 52.037 0.134 0.000 0.620 114 A CB -0.603 18.462 19.000 0.108 0.000 0.822 114 A HN 0.295 nan 8.150 nan 0.000 0.443 115 R N -0.016 120.615 120.500 0.218 0.000 2.081 115 R HA -0.038 4.311 4.340 0.015 0.000 0.235 115 R C 2.176 178.566 176.300 0.151 0.000 1.131 115 R CA 1.810 58.039 56.100 0.216 0.000 0.960 115 R CB -1.381 29.153 30.300 0.390 0.000 0.856 115 R HN 0.416 nan 8.270 nan 0.000 0.436 116 G N 0.321 109.232 108.800 0.186 0.000 2.459 116 G HA2 -0.259 3.710 3.960 0.015 0.000 0.217 116 G HA3 -0.259 3.710 3.960 0.015 0.000 0.217 116 G C 1.020 175.893 174.900 -0.045 0.000 1.183 116 G CA 1.025 46.131 45.100 0.009 0.000 0.776 116 G HN 0.336 nan 8.290 nan 0.000 0.552 117 D N 1.136 121.548 120.400 0.020 0.000 2.123 117 D HA -0.084 4.565 4.640 0.015 0.000 0.196 117 D C 2.808 179.090 176.300 -0.030 0.000 0.992 117 D CA 1.336 55.329 54.000 -0.012 0.000 0.833 117 D CB -0.498 40.316 40.800 0.024 0.000 0.954 117 D HN 0.321 nan 8.370 nan 0.000 0.455 118 A N 0.442 123.260 122.820 -0.003 0.000 1.972 118 A HA -0.075 4.254 4.320 0.015 0.000 0.219 118 A C 2.271 179.821 177.584 -0.056 0.000 1.169 118 A CA 0.805 52.833 52.037 -0.016 0.000 0.635 118 A CB -0.535 18.475 19.000 0.016 0.000 0.810 118 A HN 0.225 nan 8.150 nan 0.000 0.446 119 L N -1.500 119.686 121.223 -0.061 0.000 2.567 119 L HA 0.223 4.572 4.340 0.015 0.000 0.225 119 L C 1.516 178.287 176.870 -0.164 0.000 1.119 119 L CA 0.487 55.266 54.840 -0.103 0.000 0.871 119 L CB -0.104 41.916 42.059 -0.064 0.000 1.036 119 L HN 0.555 nan 8.230 nan 0.000 0.459 120 G N 1.012 109.716 108.800 -0.159 0.000 2.171 120 G HA2 -0.248 3.721 3.960 0.015 0.000 0.238 120 G HA3 -0.248 3.721 3.960 0.015 0.000 0.238 120 G C -0.162 174.606 174.900 -0.219 0.000 1.039 120 G CA -0.151 44.837 45.100 -0.186 0.000 0.759 120 G HN 0.212 nan 8.290 nan 0.000 0.501 121 L N -0.249 120.829 121.223 -0.242 0.000 2.346 121 L HA 0.819 5.168 4.340 0.015 0.000 0.274 121 L C 0.978 177.568 176.870 -0.466 0.000 1.007 121 L CA -0.541 54.095 54.840 -0.339 0.000 0.818 121 L CB 2.002 43.853 42.059 -0.347 0.000 1.284 121 L HN 0.230 nan 8.230 nan 0.000 0.424 122 G N 0.621 109.125 108.800 -0.492 0.000 2.820 122 G HA2 0.733 4.702 3.960 0.015 0.000 0.291 122 G HA3 0.733 4.702 3.960 0.015 0.000 0.291 122 G C -1.531 172.937 174.900 -0.720 0.000 1.323 122 G CA -0.389 44.416 45.100 -0.492 0.000 1.055 122 G HN 0.255 nan 8.290 nan 0.000 0.520 123 F N -0.148 119.770 119.950 -0.054 0.000 2.507 123 F HA 0.386 4.922 4.527 0.016 0.000 0.325 123 F C 0.372 176.138 175.800 -0.056 0.000 1.116 123 F CA -0.882 57.094 58.000 -0.040 0.000 0.930 123 F CB 2.254 41.241 39.000 -0.021 0.000 1.146 123 F HN 0.359 nan 8.300 nan 0.000 0.447 124 D N 1.032 121.513 120.400 0.135 0.000 2.475 124 D HA 0.532 5.181 4.640 0.015 0.000 0.286 124 D C -0.168 176.165 176.300 0.054 0.000 1.205 124 D CA -0.301 53.739 54.000 0.066 0.000 1.092 124 D CB 1.416 42.263 40.800 0.079 0.000 1.147 124 D HN 0.619 nan 8.370 nan 0.000 0.575 125 A N 0.702 123.561 122.820 0.065 0.000 2.565 125 A HA 0.140 4.469 4.320 0.015 0.000 0.237 125 A C 0.599 178.237 177.584 0.090 0.000 1.053 125 A CA 0.165 52.226 52.037 0.041 0.000 0.755 125 A CB 0.003 19.117 19.000 0.190 0.000 0.980 125 A HN 0.408 nan 8.150 nan 0.000 0.506 126 M N 2.238 121.859 119.600 0.034 0.000 2.241 126 M HA 0.195 4.684 4.480 0.015 0.000 0.335 126 M C 0.017 176.343 176.300 0.043 0.000 1.122 126 M CA 0.183 55.524 55.300 0.068 0.000 1.164 126 M CB 0.236 32.898 32.600 0.102 0.000 1.459 126 M HN 0.658 nan 8.290 nan 0.000 0.461 127 N N 1.165 119.822 118.700 -0.071 0.000 2.442 127 N HA 0.287 5.036 4.740 0.015 0.000 0.274 127 N C -0.787 174.528 175.510 -0.324 0.000 1.002 127 N CA -0.202 52.680 53.050 -0.281 0.000 0.910 127 N CB 1.750 39.787 38.487 -0.750 0.000 1.244 127 N HN 0.631 nan 8.380 nan 0.000 0.492 128 S N 1.643 117.280 115.700 -0.105 0.000 2.632 128 S HA 0.323 4.802 4.470 0.015 0.000 0.267 128 S C 0.038 174.701 174.600 0.106 0.000 1.276 128 S CA -0.664 57.575 58.200 0.066 0.000 0.998 128 S CB 1.450 64.705 63.200 0.091 0.000 0.953 128 S HN 0.571 nan 8.310 nan 0.000 0.547 129 N N 0.591 119.343 118.700 0.087 0.000 2.609 129 N HA 0.251 5.001 4.740 0.015 0.000 0.268 129 N C -0.689 174.344 175.510 -0.796 0.000 1.106 129 N CA -0.399 52.329 53.050 -0.536 0.000 0.823 129 N CB 1.321 39.296 38.487 -0.855 0.000 1.263 129 N HN 0.838 nan 8.380 nan 0.000 0.533 130 T N 0.188 114.340 114.554 -0.670 0.000 3.415 130 T HA 0.237 4.596 4.350 0.015 0.000 0.282 130 T C 0.322 174.642 174.700 -0.633 0.000 1.007 130 T CA -0.505 61.050 62.100 -0.909 0.000 0.958 130 T CB -1.252 66.975 68.868 -1.068 0.000 1.171 130 T HN 0.276 nan 8.240 nan 0.000 0.500 131 F N 0.234 120.012 119.950 -0.287 0.000 2.688 131 F HA 0.661 5.197 4.527 0.015 0.000 0.310 131 F C 0.119 175.911 175.800 -0.014 0.000 1.098 131 F CA -1.037 56.853 58.000 -0.184 0.000 1.228 131 F CB -0.155 38.701 39.000 -0.239 0.000 1.042 131 F HN 0.311 nan 8.300 nan 0.000 0.557 132 S N -1.196 114.427 115.700 -0.128 0.000 2.565 132 S HA 0.495 4.974 4.470 0.015 0.000 0.269 132 S C -1.740 172.870 174.600 0.017 0.000 1.153 132 S CA -0.942 57.260 58.200 0.003 0.000 0.835 132 S CB 2.127 65.328 63.200 0.000 0.000 1.122 132 S HN 0.021 nan 8.310 nan 0.000 0.462 133 D N 1.133 121.542 120.400 0.014 0.000 2.175 133 D HA 0.712 5.361 4.640 0.015 0.000 0.248 133 D C 0.080 176.354 176.300 -0.044 0.000 1.047 133 D CA -0.060 53.909 54.000 -0.052 0.000 0.883 133 D CB 1.754 42.498 40.800 -0.094 0.000 1.180 133 D HN 0.855 nan 8.370 nan 0.000 0.438 134 A N 2.339 125.118 122.820 -0.068 0.000 2.281 134 A HA 0.675 5.004 4.320 0.015 0.000 0.329 134 A C -2.408 175.153 177.584 -0.039 0.000 1.122 134 A CA -1.448 50.569 52.037 -0.033 0.000 0.850 134 A CB 0.280 19.261 19.000 -0.031 0.000 1.207 134 A HN 0.324 nan 8.150 nan 0.000 0.495 135 P HA 0.277 nan 4.420 nan 0.000 0.264 135 P C 0.897 178.176 177.300 -0.034 0.000 1.193 135 P CA 1.905 64.994 63.100 -0.019 0.000 0.763 135 P CB 0.526 32.227 31.700 0.001 0.000 0.810 136 G N 1.648 110.419 108.800 -0.048 0.000 2.166 136 G HA2 -0.326 3.643 3.960 0.015 0.000 0.260 136 G HA3 -0.326 3.643 3.960 0.015 0.000 0.260 136 G C 0.277 175.124 174.900 -0.088 0.000 0.986 136 G CA -0.001 45.063 45.100 -0.059 0.000 0.683 136 G HN 0.676 nan 8.290 nan 0.000 0.527 137 Q N -0.086 119.648 119.800 -0.109 0.000 2.311 137 Q HA 0.567 4.916 4.340 0.015 0.000 0.272 137 Q C 1.745 177.619 176.000 -0.209 0.000 1.012 137 Q CA 0.555 56.264 55.803 -0.157 0.000 0.891 137 Q CB 0.699 29.316 28.738 -0.201 0.000 1.201 137 Q HN 0.654 nan 8.270 nan 0.000 0.391 138 A N 5.201 127.869 122.820 -0.253 0.000 1.898 138 A HA -0.082 4.247 4.320 0.015 0.000 0.216 138 A C 0.249 177.466 177.584 -0.612 0.000 1.181 138 A CA 1.069 52.854 52.037 -0.420 0.000 0.620 138 A CB -0.046 18.669 19.000 -0.475 0.000 0.819 138 A HN 0.805 nan 8.150 nan 0.000 0.442 139 H N -0.782 118.147 119.070 -0.235 0.000 2.538 139 H HA 0.441 5.006 4.556 0.015 0.000 0.353 139 H C -0.668 174.390 175.328 -0.451 0.000 1.109 139 H CA -0.503 55.375 56.048 -0.283 0.000 1.192 139 H CB 1.545 31.143 29.762 -0.273 0.000 1.555 139 H HN 0.247 nan 8.280 nan 0.000 0.518 140 S N 1.610 117.182 115.700 -0.215 0.000 2.584 140 S HA 0.105 4.584 4.470 0.015 0.000 0.273 140 S C 0.033 174.502 174.600 -0.218 0.000 1.311 140 S CA -0.402 57.639 58.200 -0.264 0.000 1.034 140 S CB 0.263 63.393 63.200 -0.117 0.000 0.939 140 S HN 0.452 nan 8.310 nan 0.000 0.513 141 Y N 2.626 122.912 120.300 -0.022 0.000 2.532 141 Y HA 0.314 4.873 4.550 0.016 0.000 0.283 141 Y C 1.776 177.680 175.900 0.007 0.000 1.181 141 Y CA -0.496 57.614 58.100 0.015 0.000 1.256 141 Y CB -0.427 38.010 38.460 -0.040 0.000 1.112 141 Y HN 0.722 nan 8.280 nan 0.000 0.521 142 K N -0.029 120.388 120.400 0.028 0.000 2.074 142 K HA -0.216 4.113 4.320 0.015 0.000 0.209 142 K C 0.278 176.741 176.600 -0.228 0.000 1.048 142 K CA 1.872 58.041 56.287 -0.197 0.000 0.926 142 K CB -0.149 32.066 32.500 -0.476 0.000 0.713 142 K HN 0.305 nan 8.250 nan 0.000 0.444 143 Y N -0.219 120.192 120.300 0.185 0.000 2.571 143 Y HA 0.344 4.904 4.550 0.015 0.000 0.275 143 Y C 0.627 176.539 175.900 0.020 0.000 1.179 143 Y CA 0.128 58.260 58.100 0.053 0.000 1.242 143 Y CB 0.969 39.386 38.460 -0.073 0.000 1.126 143 Y HN 0.298 nan 8.280 nan 0.000 0.524 144 G N -0.694 108.281 108.800 0.291 0.000 2.354 144 G HA2 0.221 4.191 3.960 0.015 0.000 0.582 144 G HA3 0.221 4.191 3.960 0.015 0.000 0.582 144 G C -0.016 175.099 174.900 0.358 0.000 1.316 144 G CA -0.236 45.006 45.100 0.236 0.000 0.995 144 G HN 0.296 nan 8.290 nan 0.000 0.573 145 S N -1.280 114.517 115.700 0.161 0.000 4.002 145 S HA 0.353 4.832 4.470 0.015 0.000 0.167 145 S C 2.003 176.642 174.600 0.065 0.000 0.914 145 S CA 0.585 58.801 58.200 0.027 0.000 1.110 145 S CB -0.243 62.653 63.200 -0.506 0.000 1.714 145 S HN 0.918 nan 8.310 nan 0.000 0.858 146 L N 2.802 124.020 121.223 -0.009 0.000 2.265 146 L HA 0.059 4.408 4.340 0.015 0.000 0.215 146 L C 2.105 179.027 176.870 0.086 0.000 1.117 146 L CA 1.471 56.315 54.840 0.006 0.000 0.782 146 L CB -0.488 41.531 42.059 -0.066 0.000 0.914 146 L HN 0.717 nan 8.230 nan 0.000 0.441 147 S N -3.281 112.513 115.700 0.158 0.000 2.650 147 S HA 0.055 4.535 4.470 0.015 0.000 0.240 147 S C 0.657 175.349 174.600 0.153 0.000 1.007 147 S CA -0.617 57.686 58.200 0.173 0.000 0.984 147 S CB -0.295 63.032 63.200 0.213 0.000 0.910 147 S HN 0.295 nan 8.310 nan 0.000 0.509 148 H N 2.847 121.967 119.070 0.083 0.000 2.948 148 H HA 0.057 4.622 4.556 0.015 0.000 0.351 148 H C 1.604 176.966 175.328 0.057 0.000 1.079 148 H CA 1.687 57.790 56.048 0.091 0.000 1.407 148 H CB 1.457 31.287 29.762 0.113 0.000 1.373 148 H HN 0.453 nan 8.280 nan 0.000 0.605 149 T N 1.024 115.602 114.554 0.040 0.000 2.915 149 T HA -0.164 4.196 4.350 0.015 0.000 0.269 149 T C 0.939 175.750 174.700 0.186 0.000 1.071 149 T CA 0.663 62.813 62.100 0.083 0.000 1.132 149 T CB -0.090 68.764 68.868 -0.023 0.000 0.878 149 T HN 0.443 nan 8.240 nan 0.000 0.479 150 N N 1.083 120.043 118.700 0.434 0.000 2.411 150 N HA 0.525 5.274 4.740 0.015 0.000 0.259 150 N C 1.148 176.659 175.510 0.002 0.000 1.103 150 N CA 0.336 53.471 53.050 0.140 0.000 0.954 150 N CB 1.016 39.509 38.487 0.011 0.000 1.085 150 N HN 0.214 nan 8.380 nan 0.000 0.485 151 A N 4.091 126.895 122.820 -0.025 0.000 1.892 151 A HA -0.188 4.141 4.320 0.015 0.000 0.218 151 A C 2.109 179.630 177.584 -0.105 0.000 1.188 151 A CA 2.078 54.087 52.037 -0.046 0.000 0.631 151 A CB -1.251 17.727 19.000 -0.035 0.000 0.822 151 A HN 0.784 nan 8.150 nan 0.000 0.447 152 A N -1.298 121.406 122.820 -0.194 0.000 1.972 152 A HA -0.073 4.256 4.320 0.015 0.000 0.219 152 A C 2.279 179.633 177.584 -0.382 0.000 1.169 152 A CA 2.275 54.140 52.037 -0.287 0.000 0.635 152 A CB -1.139 17.617 19.000 -0.407 0.000 0.810 152 A HN 0.463 nan 8.150 nan 0.000 0.446 153 T N -0.370 113.900 114.554 -0.473 0.000 2.812 153 T HA -0.097 4.262 4.350 0.015 0.000 0.264 153 T C 2.046 176.719 174.700 -0.045 0.000 1.042 153 T CA 1.335 63.236 62.100 -0.331 0.000 1.140 153 T CB -0.207 68.310 68.868 -0.584 0.000 0.870 153 T HN 0.523 nan 8.240 nan 0.000 0.445 154 R N 1.176 121.657 120.500 -0.032 0.000 2.081 154 R HA 0.041 4.390 4.340 0.015 0.000 0.235 154 R C 2.852 179.157 176.300 0.008 0.000 1.131 154 R CA 1.273 57.386 56.100 0.022 0.000 0.960 154 R CB -0.544 29.767 30.300 0.018 0.000 0.856 154 R HN 0.358 nan 8.270 nan 0.000 0.436 155 A N 1.315 124.125 122.820 -0.016 0.000 1.908 155 A HA -0.263 4.066 4.320 0.015 0.000 0.218 155 A C 2.150 179.750 177.584 0.027 0.000 1.181 155 A CA 1.543 53.575 52.037 -0.007 0.000 0.627 155 A CB -0.579 18.410 19.000 -0.019 0.000 0.818 155 A HN 0.408 nan 8.150 nan 0.000 0.445 156 Q N -0.581 119.252 119.800 0.056 0.000 2.124 156 Q HA -0.122 4.227 4.340 0.015 0.000 0.202 156 Q C 2.131 178.230 176.000 0.165 0.000 0.977 156 Q CA 1.553 57.423 55.803 0.113 0.000 0.850 156 Q CB -0.325 28.498 28.738 0.143 0.000 0.901 156 Q HN 0.602 nan 8.270 nan 0.000 0.429 157 A N -0.058 122.865 122.820 0.173 0.000 1.930 157 A HA -0.093 4.236 4.320 0.015 0.000 0.217 157 A C 2.184 179.804 177.584 0.060 0.000 1.175 157 A CA 1.296 53.397 52.037 0.108 0.000 0.627 157 A CB -0.573 18.416 19.000 -0.019 0.000 0.815 157 A HN 0.296 nan 8.150 nan 0.000 0.443 158 V N 0.101 120.028 119.914 0.022 0.000 2.358 158 V HA -0.222 3.907 4.120 0.015 0.000 0.246 158 V C 2.634 178.722 176.094 -0.010 0.000 1.047 158 V CA 2.393 64.683 62.300 -0.016 0.000 1.035 158 V CB -0.612 31.191 31.823 -0.034 0.000 0.658 158 V HN 0.703 nan 8.190 nan 0.000 0.452 159 E N -0.041 120.169 120.200 0.016 0.000 2.110 159 E HA -0.260 4.099 4.350 0.015 0.000 0.193 159 E C 2.210 178.816 176.600 0.010 0.000 0.988 159 E CA 1.696 58.099 56.400 0.005 0.000 0.804 159 E CB -0.523 29.191 29.700 0.024 0.000 0.745 159 E HN 0.750 nan 8.360 nan 0.000 0.458 160 H N 0.137 119.197 119.070 -0.017 0.000 2.353 160 H HA -0.073 4.492 4.556 0.015 0.000 0.300 160 H C 1.644 176.940 175.328 -0.052 0.000 1.090 160 H CA 1.653 57.686 56.048 -0.025 0.000 1.327 160 H CB 0.031 29.788 29.762 -0.007 0.000 1.383 160 H HN 0.198 nan 8.280 nan 0.000 0.508 161 N N 0.702 119.306 118.700 -0.160 0.000 2.166 161 N HA -0.113 4.636 4.740 0.015 0.000 0.186 161 N C 2.333 177.717 175.510 -0.210 0.000 1.019 161 N CA 0.940 53.868 53.050 -0.204 0.000 0.856 161 N CB -0.029 38.409 38.487 -0.081 0.000 0.993 161 N HN 0.392 nan 8.380 nan 0.000 0.426 162 L N 1.156 122.279 121.223 -0.168 0.000 2.131 162 L HA -0.124 4.225 4.340 0.015 0.000 0.210 162 L C 2.444 179.197 176.870 -0.195 0.000 1.092 162 L CA 0.996 55.729 54.840 -0.179 0.000 0.759 162 L CB -0.380 41.597 42.059 -0.137 0.000 0.903 162 L HN 0.227 nan 8.230 nan 0.000 0.435 163 E N -0.170 119.915 120.200 -0.191 0.000 2.106 163 E HA -0.222 4.137 4.350 0.015 0.000 0.192 163 E C 2.330 178.814 176.600 -0.194 0.000 0.984 163 E CA 1.446 57.743 56.400 -0.173 0.000 0.806 163 E CB 0.031 29.642 29.700 -0.148 0.000 0.750 163 E HN 0.529 nan 8.360 nan 0.000 0.458 164 C N 0.356 119.496 119.300 -0.268 0.000 2.425 164 C HA -0.079 4.390 4.460 0.015 0.000 0.277 164 C C 2.501 177.441 174.990 -0.085 0.000 1.280 164 C CA 0.342 59.247 59.018 -0.190 0.000 1.744 164 C CB -0.809 26.794 27.740 -0.227 0.000 1.989 164 C HN 0.494 nan 8.230 nan 0.000 0.491 165 I N 0.617 121.081 120.570 -0.177 0.000 2.252 165 I HA -0.153 4.026 4.170 0.015 0.000 0.245 165 I C 2.592 178.526 176.117 -0.306 0.000 1.102 165 I CA 1.266 62.345 61.300 -0.369 0.000 1.385 165 I CB -0.535 37.109 38.000 -0.594 0.000 1.064 165 I HN 0.305 nan 8.210 nan 0.000 0.414 166 E N 0.921 120.989 120.200 -0.220 0.000 2.077 166 E HA -0.188 4.171 4.350 0.015 0.000 0.193 166 E C 2.278 178.834 176.600 -0.073 0.000 0.989 166 E CA 1.356 57.665 56.400 -0.151 0.000 0.800 166 E CB -0.266 29.359 29.700 -0.125 0.000 0.746 166 E HN 0.526 nan 8.360 nan 0.000 0.452 167 I N 0.571 121.107 120.570 -0.057 0.000 2.179 167 I HA -0.195 3.984 4.170 0.015 0.000 0.242 167 I C 2.481 178.602 176.117 0.007 0.000 1.088 167 I CA 1.347 62.625 61.300 -0.036 0.000 1.357 167 I CB -0.545 37.425 38.000 -0.051 0.000 1.051 167 I HN 0.120 nan 8.210 nan 0.000 0.409 168 G N 0.789 109.660 108.800 0.119 0.000 2.422 168 G HA2 -0.218 3.751 3.960 0.015 0.000 0.218 168 G HA3 -0.218 3.751 3.960 0.015 0.000 0.218 168 G C 1.706 176.814 174.900 0.347 0.000 1.146 168 G CA 0.474 45.742 45.100 0.280 0.000 0.769 168 G HN 0.320 nan 8.290 nan 0.000 0.547 169 K N 0.571 121.163 120.400 0.320 0.000 2.209 169 K HA 0.066 4.396 4.320 0.015 0.000 0.204 169 K C 2.740 179.412 176.600 0.122 0.000 1.048 169 K CA 0.846 57.281 56.287 0.246 0.000 0.940 169 K CB -0.092 32.429 32.500 0.035 0.000 0.729 169 K HN 0.300 nan 8.250 nan 0.000 0.451 170 A N 1.519 124.375 122.820 0.060 0.000 2.067 170 A HA -0.022 4.307 4.320 0.015 0.000 0.217 170 A C 1.917 179.515 177.584 0.023 0.000 1.156 170 A CA 0.701 52.754 52.037 0.026 0.000 0.683 170 A CB -0.394 18.604 19.000 -0.003 0.000 0.808 170 A HN 0.433 nan 8.150 nan 0.000 0.455 171 I N -6.053 114.519 120.570 0.004 0.000 4.018 171 I HA 0.521 4.701 4.170 0.015 0.000 0.337 171 I C 1.072 177.273 176.117 0.139 0.000 1.327 171 I CA 0.558 61.851 61.300 -0.011 0.000 1.100 171 I CB 0.439 38.209 38.000 -0.384 0.000 1.025 171 I HN 0.285 nan 8.210 nan 0.000 0.396 172 G N 1.690 110.561 108.800 0.118 0.000 2.144 172 G HA2 -0.257 3.712 3.960 0.015 0.000 0.218 172 G HA3 -0.257 3.712 3.960 0.015 0.000 0.218 172 G C 0.248 175.175 174.900 0.044 0.000 0.988 172 G CA 0.227 45.392 45.100 0.109 0.000 0.659 172 G HN 0.555 nan 8.290 nan 0.000 0.522 173 S N -0.277 115.428 115.700 0.009 0.000 2.592 173 S HA 0.628 5.107 4.470 0.015 0.000 0.271 173 S C 0.913 175.109 174.600 -0.673 0.000 1.326 173 S CA 0.094 58.165 58.200 -0.215 0.000 1.024 173 S CB 0.772 63.864 63.200 -0.180 0.000 0.921 173 S HN 0.188 nan 8.310 nan 0.000 0.527 174 K N 1.777 121.609 120.400 -0.946 0.000 2.592 174 K HA 0.484 4.813 4.320 0.015 0.000 0.203 174 K C -0.537 175.200 176.600 -1.439 0.000 1.070 174 K CA -0.059 55.383 56.287 -1.409 0.000 1.062 174 K CB 0.665 32.811 32.500 -0.590 0.000 0.814 174 K HN 0.606 nan 8.250 nan 0.000 0.502 175 A N 0.708 122.658 122.820 -1.450 0.000 2.605 175 A HA 0.644 4.974 4.320 0.015 0.000 0.294 175 A C -2.118 175.252 177.584 -0.356 0.000 1.062 175 A CA -0.742 50.855 52.037 -0.733 0.000 0.682 175 A CB 1.279 19.928 19.000 -0.584 0.000 1.278 175 A HN 0.104 nan 8.150 nan 0.000 0.410 176 L N 0.883 122.059 121.223 -0.079 0.000 2.376 176 L HA 0.779 5.128 4.340 0.015 0.000 0.275 176 L C -0.498 176.399 176.870 0.044 0.000 0.987 176 L CA 0.272 55.165 54.840 0.088 0.000 0.828 176 L CB 2.017 44.191 42.059 0.192 0.000 1.249 176 L HN 0.649 nan 8.230 nan 0.000 0.409 177 T N 4.596 119.228 114.554 0.131 0.000 2.767 177 T HA 0.581 4.940 4.350 0.015 0.000 0.284 177 T C -0.643 174.157 174.700 0.166 0.000 0.973 177 T CA -0.297 61.932 62.100 0.216 0.000 0.996 177 T CB 1.210 70.236 68.868 0.265 0.000 0.927 177 T HN 0.362 nan 8.240 nan 0.000 0.456 178 V N 4.561 124.589 119.914 0.191 0.000 2.313 178 V HA 0.444 4.573 4.120 0.015 0.000 0.278 178 V C -0.899 175.348 176.094 0.255 0.000 1.017 178 V CA -0.981 61.428 62.300 0.182 0.000 0.823 178 V CB 0.815 32.718 31.823 0.133 0.000 1.010 178 V HN 0.907 nan 8.190 nan 0.000 0.443 179 W N 8.354 129.718 121.300 0.107 0.000 2.600 179 W HA 0.809 5.479 4.660 0.015 0.000 0.325 179 W C -0.756 175.834 176.519 0.117 0.000 1.034 179 W CA -0.895 56.502 57.345 0.086 0.000 1.226 179 W CB 1.314 30.804 29.460 0.050 0.000 1.379 179 W HN 0.599 nan 8.180 nan 0.000 0.466 180 I N 2.773 122.789 120.570 -0.923 0.000 3.002 180 I HA 0.818 4.997 4.170 0.015 0.000 0.310 180 I C 0.786 176.100 176.117 -1.339 0.000 1.087 180 I CA -1.176 59.594 61.300 -0.884 0.000 1.017 180 I CB 2.147 39.946 38.000 -0.335 0.000 1.226 180 I HN 0.643 nan 8.210 nan 0.000 0.443 181 G N 1.133 109.399 108.800 -0.890 0.000 3.042 181 G HA2 0.053 4.023 3.960 0.015 0.000 0.212 181 G HA3 0.053 4.023 3.960 0.015 0.000 0.212 181 G C -0.004 174.707 174.900 -0.316 0.000 1.166 181 G CA -0.129 44.602 45.100 -0.615 0.000 0.767 181 G HN 0.728 nan 8.290 nan 0.000 0.546 182 D N 0.955 121.203 120.400 -0.253 0.000 2.752 182 D HA 0.393 5.042 4.640 0.015 0.000 0.225 182 D C 0.929 177.167 176.300 -0.103 0.000 1.104 182 D CA 1.863 55.794 54.000 -0.116 0.000 0.832 182 D CB 0.713 41.478 40.800 -0.058 0.000 1.161 182 D HN 0.387 nan 8.370 nan 0.000 0.505 183 G N 0.155 108.932 108.800 -0.039 0.000 2.356 183 G HA2 0.517 4.486 3.960 0.015 0.000 0.281 183 G HA3 0.517 4.486 3.960 0.015 0.000 0.281 183 G C -1.370 173.564 174.900 0.058 0.000 1.246 183 G CA -0.191 44.902 45.100 -0.012 0.000 0.889 183 G HN 0.735 nan 8.290 nan 0.000 0.486 184 S N -1.226 114.535 115.700 0.102 0.000 2.595 184 S HA 0.654 5.133 4.470 0.015 0.000 0.281 184 S C -0.349 174.348 174.600 0.160 0.000 1.117 184 S CA -0.750 57.557 58.200 0.178 0.000 0.873 184 S CB 2.259 65.632 63.200 0.290 0.000 1.108 184 S HN 0.408 nan 8.310 nan 0.000 0.477 185 N N -0.428 118.315 118.700 0.071 0.000 2.220 185 N HA 0.415 5.165 4.740 0.015 0.000 0.195 185 N C -1.452 173.715 175.510 -0.573 0.000 1.123 185 N CA 0.203 53.130 53.050 -0.206 0.000 0.874 185 N CB 0.034 38.291 38.487 -0.382 0.000 0.995 185 N HN 0.583 nan 8.380 nan 0.000 0.498 186 F N -0.065 119.961 119.950 0.127 0.000 2.578 186 F HA 0.453 4.990 4.527 0.016 0.000 0.311 186 F C -2.289 173.312 175.800 -0.331 0.000 1.094 186 F CA -2.522 55.412 58.000 -0.110 0.000 0.923 186 F CB 1.785 40.750 39.000 -0.058 0.000 1.230 186 F HN -0.299 nan 8.300 nan 0.000 0.450 187 P HA 0.238 nan 4.420 nan 0.000 0.268 187 P C 0.678 177.875 177.300 -0.172 0.000 1.204 187 P CA 1.160 63.907 63.100 -0.589 0.000 0.768 187 P CB 0.746 32.132 31.700 -0.523 0.000 0.842 188 G N 2.411 111.132 108.800 -0.131 0.000 2.284 188 G HA2 -0.360 3.609 3.960 0.015 0.000 0.247 188 G HA3 -0.360 3.609 3.960 0.015 0.000 0.247 188 G C 1.260 176.117 174.900 -0.072 0.000 1.012 188 G CA 0.491 45.521 45.100 -0.118 0.000 0.618 188 G HN 0.565 nan 8.290 nan 0.000 0.521 189 Q N 0.531 120.334 119.800 0.006 0.000 2.096 189 Q HA 0.080 4.430 4.340 0.015 0.000 0.204 189 Q C 0.857 176.858 176.000 0.003 0.000 0.982 189 Q CA 1.771 57.597 55.803 0.039 0.000 0.850 189 Q CB -0.081 28.759 28.738 0.169 0.000 0.901 189 Q HN 0.553 nan 8.270 nan 0.000 0.422 190 S N 0.738 116.443 115.700 0.008 0.000 2.536 190 S HA 0.284 4.764 4.470 0.015 0.000 0.298 190 S C -0.868 173.653 174.600 -0.131 0.000 1.083 190 S CA -0.907 57.288 58.200 -0.008 0.000 0.995 190 S CB 1.549 64.810 63.200 0.100 0.000 1.058 190 S HN 0.321 nan 8.310 nan 0.000 0.488 191 N N 2.073 120.723 118.700 -0.084 0.000 2.437 191 N HA 0.136 4.885 4.740 0.015 0.000 0.243 191 N C 0.380 175.898 175.510 0.014 0.000 1.041 191 N CA -0.306 52.670 53.050 -0.123 0.000 0.940 191 N CB 0.085 38.541 38.487 -0.051 0.000 1.133 191 N HN 0.381 nan 8.380 nan 0.000 0.506 192 F N 2.238 122.212 119.950 0.039 0.000 2.063 192 F HA -0.220 4.317 4.527 0.016 0.000 0.298 192 F C 2.448 178.279 175.800 0.053 0.000 1.105 192 F CA 1.358 59.370 58.000 0.019 0.000 1.215 192 F CB -1.253 37.740 39.000 -0.012 0.000 0.972 192 F HN 0.428 nan 8.300 nan 0.000 0.483 193 T N -0.014 114.697 114.554 0.263 0.000 2.737 193 T HA -0.112 4.247 4.350 0.015 0.000 0.265 193 T C 2.120 176.929 174.700 0.181 0.000 1.038 193 T CA 1.128 63.358 62.100 0.217 0.000 1.144 193 T CB -0.178 68.781 68.868 0.151 0.000 0.866 193 T HN 0.177 nan 8.240 nan 0.000 0.434 194 R N 1.065 121.636 120.500 0.119 0.000 2.096 194 R HA 0.031 4.380 4.340 0.015 0.000 0.235 194 R C 2.799 179.164 176.300 0.109 0.000 1.127 194 R CA 1.279 57.430 56.100 0.084 0.000 0.968 194 R CB -0.525 29.802 30.300 0.044 0.000 0.861 194 R HN 0.363 nan 8.270 nan 0.000 0.440 195 A N 0.976 123.881 122.820 0.141 0.000 1.902 195 A HA -0.189 4.140 4.320 0.015 0.000 0.217 195 A C 1.919 179.646 177.584 0.238 0.000 1.181 195 A CA 1.063 53.195 52.037 0.158 0.000 0.623 195 A CB -0.576 18.515 19.000 0.152 0.000 0.818 195 A HN 0.304 nan 8.150 nan 0.000 0.443 196 F N 1.130 121.117 119.950 0.062 0.000 2.186 196 F HA -0.074 4.461 4.527 0.015 0.000 0.299 196 F C 2.109 177.971 175.800 0.103 0.000 1.090 196 F CA 1.660 59.691 58.000 0.053 0.000 1.307 196 F CB -0.493 38.508 39.000 0.001 0.000 1.019 196 F HN 0.401 nan 8.300 nan 0.000 0.489 197 E N -0.200 120.023 120.200 0.039 0.000 2.077 197 E HA -0.212 4.148 4.350 0.015 0.000 0.193 197 E C 2.333 178.906 176.600 -0.045 0.000 0.989 197 E CA 1.179 57.530 56.400 -0.082 0.000 0.800 197 E CB -0.195 29.492 29.700 -0.022 0.000 0.746 197 E HN 0.415 nan 8.360 nan 0.000 0.452 198 R N -0.058 120.464 120.500 0.035 0.000 2.081 198 R HA -0.168 4.181 4.340 0.015 0.000 0.235 198 R C 2.353 178.681 176.300 0.045 0.000 1.131 198 R CA 1.416 57.539 56.100 0.039 0.000 0.960 198 R CB -0.447 29.896 30.300 0.071 0.000 0.856 198 R HN 0.280 nan 8.270 nan 0.000 0.436 199 Y N 1.685 121.970 120.300 -0.025 0.000 2.145 199 Y HA -0.185 4.373 4.550 0.015 0.000 0.286 199 Y C 1.969 177.811 175.900 -0.096 0.000 1.145 199 Y CA 1.458 59.546 58.100 -0.019 0.000 1.148 199 Y CB -0.287 38.222 38.460 0.081 0.000 0.981 199 Y HN -0.065 nan 8.280 nan 0.000 0.507 200 L N -0.827 120.349 121.223 -0.078 0.000 2.083 200 L HA -0.232 4.117 4.340 0.015 0.000 0.209 200 L C 2.835 179.577 176.870 -0.213 0.000 1.083 200 L CA 1.642 56.349 54.840 -0.222 0.000 0.752 200 L CB -0.817 41.028 42.059 -0.356 0.000 0.899 200 L HN 0.260 nan 8.230 nan 0.000 0.433 201 S N -0.421 115.183 115.700 -0.160 0.000 2.368 201 S HA -0.149 4.330 4.470 0.015 0.000 0.224 201 S C 2.113 176.634 174.600 -0.131 0.000 1.029 201 S CA 1.198 59.323 58.200 -0.125 0.000 0.988 201 S CB -0.044 63.105 63.200 -0.085 0.000 0.838 201 S HN 0.435 nan 8.310 nan 0.000 0.462 202 A N 1.750 124.477 122.820 -0.155 0.000 1.898 202 A HA 0.039 4.368 4.320 0.015 0.000 0.216 202 A C 2.242 179.707 177.584 -0.199 0.000 1.181 202 A CA 1.471 53.414 52.037 -0.157 0.000 0.620 202 A CB -0.567 18.341 19.000 -0.154 0.000 0.819 202 A HN 0.536 nan 8.150 nan 0.000 0.442 203 M N -0.320 119.088 119.600 -0.320 0.000 2.279 203 M HA -0.094 4.395 4.480 0.015 0.000 0.264 203 M C 2.411 178.639 176.300 -0.120 0.000 1.062 203 M CA 1.367 56.501 55.300 -0.278 0.000 1.099 203 M CB -1.346 30.999 32.600 -0.426 0.000 1.394 203 M HN 0.510 nan 8.290 nan 0.000 0.426 204 A N 0.098 122.842 122.820 -0.126 0.000 1.930 204 A HA -0.156 4.173 4.320 0.015 0.000 0.217 204 A C 2.064 179.641 177.584 -0.012 0.000 1.175 204 A CA 1.457 53.450 52.037 -0.073 0.000 0.627 204 A CB -0.534 18.402 19.000 -0.106 0.000 0.815 204 A HN 0.557 nan 8.150 nan 0.000 0.443 205 E N -0.314 119.857 120.200 -0.048 0.000 2.072 205 E HA -0.119 4.240 4.350 0.015 0.000 0.191 205 E C 1.858 178.437 176.600 -0.035 0.000 0.985 205 E CA 1.132 57.508 56.400 -0.039 0.000 0.801 205 E CB -0.265 29.402 29.700 -0.056 0.000 0.750 205 E HN 0.695 nan 8.360 nan 0.000 0.452 206 I N 0.324 120.867 120.570 -0.045 0.000 2.252 206 I HA -0.276 3.903 4.170 0.015 0.000 0.245 206 I C 2.381 178.477 176.117 -0.035 0.000 1.102 206 I CA 1.018 62.283 61.300 -0.057 0.000 1.385 206 I CB -0.230 37.730 38.000 -0.066 0.000 1.064 206 I HN 0.123 nan 8.210 nan 0.000 0.414 207 Y N 1.849 122.089 120.300 -0.100 0.000 2.224 207 Y HA -0.301 4.258 4.550 0.014 0.000 0.289 207 Y C 2.584 178.435 175.900 -0.083 0.000 1.146 207 Y CA 1.807 59.858 58.100 -0.082 0.000 1.182 207 Y CB -0.148 38.269 38.460 -0.071 0.000 0.983 207 Y HN -0.006 nan 8.280 nan 0.000 0.524 208 K N -0.572 119.887 120.400 0.099 0.000 2.147 208 K HA -0.101 4.229 4.320 0.015 0.000 0.205 208 K C 1.840 178.389 176.600 -0.084 0.000 1.049 208 K CA 1.341 57.643 56.287 0.026 0.000 0.936 208 K CB -0.540 31.970 32.500 0.016 0.000 0.722 208 K HN 0.419 nan 8.250 nan 0.000 0.446 209 G N 0.654 109.381 108.800 -0.122 0.000 3.141 209 G HA2 0.063 4.032 3.960 0.015 0.000 0.218 209 G HA3 0.063 4.032 3.960 0.015 0.000 0.218 209 G C -0.119 174.622 174.900 -0.266 0.000 1.170 209 G CA -0.411 44.585 45.100 -0.174 0.000 0.769 209 G HN 0.159 nan 8.290 nan 0.000 0.546 210 L N 1.678 122.719 121.223 -0.303 0.000 2.319 210 L HA 0.454 4.804 4.340 0.015 0.000 0.280 210 L C -2.124 174.526 176.870 -0.366 0.000 1.099 210 L CA -1.829 52.782 54.840 -0.380 0.000 0.828 210 L CB 1.078 42.888 42.059 -0.416 0.000 1.150 210 L HN -0.164 nan 8.230 nan 0.000 0.442 211 P HA 0.049 nan 4.420 nan 0.000 0.268 211 P C -0.467 176.753 177.300 -0.134 0.000 1.208 211 P CA -0.032 62.877 63.100 -0.317 0.000 0.777 211 P CB 0.522 31.919 31.700 -0.506 0.000 0.875 212 D N 0.456 120.811 120.400 -0.075 0.000 2.363 212 D HA -0.071 4.578 4.640 0.015 0.000 0.226 212 D C 0.498 176.820 176.300 0.037 0.000 1.020 212 D CA 0.812 54.794 54.000 -0.029 0.000 0.892 212 D CB -0.173 40.613 40.800 -0.024 0.000 0.900 212 D HN 0.436 nan 8.370 nan 0.000 0.531 213 D N -1.666 118.803 120.400 0.115 0.000 2.501 213 D HA -0.013 4.636 4.640 0.015 0.000 0.224 213 D C 0.027 176.463 176.300 0.226 0.000 1.202 213 D CA -0.453 53.635 54.000 0.147 0.000 0.829 213 D CB -0.461 40.422 40.800 0.138 0.000 1.023 213 D HN -0.019 nan 8.370 nan 0.000 0.499 214 W N 1.101 122.330 121.300 -0.118 0.000 2.762 214 W HA 0.539 5.209 4.660 0.017 0.000 0.355 214 W C 0.257 176.653 176.519 -0.205 0.000 1.124 214 W CA -0.721 56.529 57.345 -0.158 0.000 1.141 214 W CB 1.442 30.794 29.460 -0.180 0.000 1.432 214 W HN -0.420 nan 8.180 nan 0.000 0.586 215 K N 1.294 121.629 120.400 -0.108 0.000 2.385 215 K HA 0.660 4.989 4.320 0.015 0.000 0.248 215 K C -1.760 174.592 176.600 -0.413 0.000 0.955 215 K CA -1.303 54.812 56.287 -0.286 0.000 0.816 215 K CB 2.470 34.695 32.500 -0.458 0.000 1.250 215 K HN 0.255 nan 8.250 nan 0.000 0.434 216 L N 2.719 123.757 121.223 -0.308 0.000 2.319 216 L HA 0.488 4.837 4.340 0.015 0.000 0.281 216 L C -1.730 175.093 176.870 -0.078 0.000 1.005 216 L CA -0.290 54.444 54.840 -0.177 0.000 0.828 216 L CB 0.595 42.663 42.059 0.015 0.000 1.227 216 L HN 0.366 nan 8.230 nan 0.000 0.415 217 F N 3.013 123.011 119.950 0.080 0.000 2.411 217 F HA 0.566 5.102 4.527 0.015 0.000 0.352 217 F C 0.552 176.402 175.800 0.083 0.000 1.123 217 F CA -0.914 57.121 58.000 0.058 0.000 1.044 217 F CB 1.547 40.549 39.000 0.002 0.000 1.135 217 F HN 0.526 nan 8.300 nan 0.000 0.461 218 S N 1.678 117.562 115.700 0.306 0.000 2.508 218 S HA 0.542 5.021 4.470 0.015 0.000 0.284 218 S C -0.601 174.133 174.600 0.222 0.000 1.192 218 S CA -0.867 57.495 58.200 0.270 0.000 1.070 218 S CB 1.992 65.372 63.200 0.300 0.000 1.004 218 S HN 0.692 nan 8.310 nan 0.000 0.493 219 E N 2.558 122.890 120.200 0.218 0.000 2.165 219 E HA 0.216 4.575 4.350 0.015 0.000 0.266 219 E C -0.373 176.363 176.600 0.226 0.000 0.889 219 E CA -0.788 55.700 56.400 0.146 0.000 0.756 219 E CB 0.660 30.424 29.700 0.106 0.000 1.131 219 E HN 0.926 nan 8.360 nan 0.000 0.411 220 H N 3.200 122.365 119.070 0.158 0.000 2.505 220 H HA 0.531 5.095 4.556 0.014 0.000 0.355 220 H C -0.884 174.541 175.328 0.162 0.000 1.179 220 H CA -0.709 55.407 56.048 0.113 0.000 1.343 220 H CB 1.412 31.205 29.762 0.051 0.000 1.501 220 H HN 0.402 nan 8.280 nan 0.000 0.569 221 K N 2.711 123.192 120.400 0.135 0.000 2.571 221 K HA 0.102 4.431 4.320 0.015 0.000 0.252 221 K C 0.642 177.207 176.600 -0.058 0.000 0.956 221 K CA -0.590 55.644 56.287 -0.089 0.000 0.822 221 K CB 2.617 34.965 32.500 -0.253 0.000 1.286 221 K HN 0.704 nan 8.250 nan 0.000 0.439 222 M N 3.266 122.835 119.600 -0.051 0.000 2.080 222 M HA -0.117 4.372 4.480 0.015 0.000 0.260 222 M C -0.365 176.014 176.300 0.132 0.000 1.068 222 M CA 1.741 57.080 55.300 0.065 0.000 1.109 222 M CB 0.116 32.839 32.600 0.205 0.000 1.342 222 M HN 0.619 nan 8.290 nan 0.000 0.405 223 Y N -2.567 117.696 120.300 -0.062 0.000 2.750 223 Y HA 0.512 5.072 4.550 0.015 0.000 0.335 223 Y C -1.106 174.751 175.900 -0.072 0.000 1.252 223 Y CA -1.728 56.336 58.100 -0.060 0.000 1.064 223 Y CB 0.310 38.798 38.460 0.047 0.000 1.321 223 Y HN 0.309 nan 8.280 nan 0.000 0.451 224 E N 1.640 121.762 120.200 -0.129 0.000 7.504 224 E HA -0.114 4.245 4.350 0.015 0.000 0.337 224 E C -2.363 174.153 176.600 -0.141 0.000 0.701 224 E CA 0.469 56.726 56.400 -0.239 0.000 1.302 224 E CB 0.189 29.838 29.700 -0.084 0.000 0.927 224 E HN 0.667 nan 8.360 nan 0.000 0.263 225 P HA -0.028 nan 4.420 nan 0.000 0.226 225 P C 0.245 177.032 177.300 -0.856 0.000 1.153 225 P CA 1.161 64.014 63.100 -0.412 0.000 0.777 225 P CB 0.203 31.817 31.700 -0.145 0.000 0.794 226 A N -0.208 122.271 122.820 -0.569 0.000 2.362 226 A HA 0.403 4.732 4.320 0.015 0.000 0.276 226 A C -0.046 177.246 177.584 -0.488 0.000 1.153 226 A CA -0.368 51.396 52.037 -0.455 0.000 0.813 226 A CB -0.308 18.577 19.000 -0.191 0.000 1.081 226 A HN -0.038 nan 8.150 nan 0.000 0.507 227 F N 1.154 121.136 119.950 0.054 0.000 2.639 227 F HA 0.201 4.737 4.527 0.015 0.000 0.302 227 F C 0.911 176.738 175.800 0.045 0.000 1.097 227 F CA 0.066 58.093 58.000 0.045 0.000 1.294 227 F CB -0.147 38.855 39.000 0.003 0.000 1.027 227 F HN 0.804 nan 8.300 nan 0.000 0.550 228 Y N -0.091 120.241 120.300 0.054 0.000 2.921 228 Y HA 0.358 4.917 4.550 0.016 0.000 0.246 228 Y C 0.582 176.515 175.900 0.055 0.000 1.030 228 Y CA 0.308 58.435 58.100 0.045 0.000 1.338 228 Y CB 0.201 38.680 38.460 0.031 0.000 1.493 228 Y HN -0.145 nan 8.280 nan 0.000 0.452 229 S N -0.166 115.393 115.700 -0.234 0.000 2.569 229 S HA 0.759 5.238 4.470 0.015 0.000 0.280 229 S C -1.049 173.467 174.600 -0.141 0.000 1.111 229 S CA -0.399 57.614 58.200 -0.312 0.000 0.887 229 S CB 2.193 65.259 63.200 -0.223 0.000 1.095 229 S HN 0.116 nan 8.310 nan 0.000 0.476 230 T N 2.144 116.583 114.554 -0.192 0.000 2.881 230 T HA 0.408 4.767 4.350 0.015 0.000 0.290 230 T C 1.197 175.768 174.700 -0.215 0.000 1.000 230 T CA -0.619 61.384 62.100 -0.162 0.000 0.978 230 T CB 1.615 70.400 68.868 -0.138 0.000 0.997 230 T HN 0.521 nan 8.240 nan 0.000 0.443 231 V N 2.872 122.668 119.914 -0.197 0.000 2.233 231 V HA -0.083 4.046 4.120 0.015 0.000 0.247 231 V C 1.263 177.116 176.094 -0.402 0.000 1.050 231 V CA 1.477 63.621 62.300 -0.261 0.000 1.010 231 V CB -0.238 31.463 31.823 -0.204 0.000 0.637 231 V HN 0.717 nan 8.190 nan 0.000 0.444 232 V N 3.096 122.797 119.914 -0.356 0.000 2.184 232 V HA 0.142 4.271 4.120 0.015 0.000 0.262 232 V C 1.231 177.240 176.094 -0.140 0.000 1.209 232 V CA -0.036 62.091 62.300 -0.289 0.000 1.070 232 V CB 0.605 32.296 31.823 -0.220 0.000 1.244 232 V HN 0.629 nan 8.190 nan 0.000 0.477 233 Q N 2.115 121.798 119.800 -0.195 0.000 2.302 233 Q HA 0.011 4.360 4.340 0.015 0.000 0.202 233 Q C 0.151 176.130 176.000 -0.035 0.000 0.936 233 Q CA 1.345 57.076 55.803 -0.120 0.000 0.886 233 Q CB 0.504 29.123 28.738 -0.200 0.000 0.986 233 Q HN 0.771 nan 8.270 nan 0.000 0.487 234 D N -1.911 118.423 120.400 -0.109 0.000 2.664 234 D HA 0.044 4.693 4.640 0.015 0.000 0.292 234 D C 0.827 176.853 176.300 -0.458 0.000 1.214 234 D CA -0.540 53.359 54.000 -0.168 0.000 0.932 234 D CB -0.865 39.865 40.800 -0.116 0.000 1.420 234 D HN 0.128 nan 8.370 nan 0.000 0.471 235 W N 0.536 121.372 121.300 -0.774 0.000 2.465 235 W HA 0.131 4.802 4.660 0.019 0.000 0.268 235 W C 0.975 177.361 176.519 -0.223 0.000 1.242 235 W CA 1.000 57.973 57.345 -0.620 0.000 1.248 235 W CB -1.253 27.969 29.460 -0.398 0.000 1.118 235 W HN 0.444 nan 8.180 nan 0.000 0.587 236 G N 1.543 109.732 108.800 -1.017 0.000 2.404 236 G HA2 -0.233 3.736 3.960 0.015 0.000 0.215 236 G HA3 -0.233 3.736 3.960 0.015 0.000 0.215 236 G C 1.504 176.151 174.900 -0.422 0.000 1.174 236 G CA 1.940 46.480 45.100 -0.933 0.000 0.780 236 G HN 0.277 nan 8.290 nan 0.000 0.537 237 T N 1.002 115.329 114.554 -0.378 0.000 2.788 237 T HA -0.126 4.233 4.350 0.015 0.000 0.268 237 T C 2.345 176.978 174.700 -0.112 0.000 1.044 237 T CA 1.244 63.149 62.100 -0.325 0.000 1.139 237 T CB -0.256 68.311 68.868 -0.503 0.000 0.867 237 T HN 0.216 nan 8.240 nan 0.000 0.454 238 N N 0.464 119.120 118.700 -0.073 0.000 2.120 238 N HA -0.106 4.643 4.740 0.015 0.000 0.188 238 N C 1.561 177.144 175.510 0.122 0.000 1.024 238 N CA 1.109 54.212 53.050 0.090 0.000 0.852 238 N CB -0.441 38.156 38.487 0.183 0.000 1.003 238 N HN 0.485 nan 8.380 nan 0.000 0.424 239 Y N 1.209 121.499 120.300 -0.017 0.000 2.181 239 Y HA -0.060 4.499 4.550 0.015 0.000 0.288 239 Y C 2.126 178.031 175.900 0.007 0.000 1.146 239 Y CA 1.369 59.472 58.100 0.004 0.000 1.164 239 Y CB -0.441 37.959 38.460 -0.099 0.000 0.982 239 Y HN 0.040 nan 8.280 nan 0.000 0.515 240 L N -0.445 120.739 121.223 -0.065 0.000 2.079 240 L HA -0.260 4.089 4.340 0.015 0.000 0.210 240 L C 2.399 179.248 176.870 -0.036 0.000 1.081 240 L CA 1.581 56.387 54.840 -0.057 0.000 0.752 240 L CB -0.630 41.512 42.059 0.139 0.000 0.896 240 L HN 0.284 nan 8.230 nan 0.000 0.433 241 I N -0.133 120.494 120.570 0.096 0.000 2.113 241 I HA -0.281 3.898 4.170 0.015 0.000 0.238 241 I C 2.853 178.968 176.117 -0.002 0.000 1.070 241 I CA 1.291 62.666 61.300 0.126 0.000 1.332 241 I CB -0.522 37.651 38.000 0.289 0.000 1.044 241 I HN 0.182 nan 8.210 nan 0.000 0.402 242 A N 0.049 122.858 122.820 -0.017 0.000 1.908 242 A HA -0.312 4.018 4.320 0.015 0.000 0.218 242 A C 2.238 179.734 177.584 -0.146 0.000 1.181 242 A CA 2.136 54.154 52.037 -0.032 0.000 0.627 242 A CB -0.718 18.301 19.000 0.032 0.000 0.818 242 A HN 0.436 nan 8.150 nan 0.000 0.445 243 Q N -0.469 119.128 119.800 -0.338 0.000 2.084 243 Q HA -0.108 4.241 4.340 0.015 0.000 0.202 243 Q C 2.046 177.918 176.000 -0.213 0.000 0.978 243 Q CA 2.496 58.094 55.803 -0.341 0.000 0.844 243 Q CB -0.841 27.529 28.738 -0.613 0.000 0.898 243 Q HN 0.595 nan 8.270 nan 0.000 0.426 244 T N 0.624 115.058 114.554 -0.201 0.000 2.737 244 T HA -0.057 4.303 4.350 0.015 0.000 0.265 244 T C 1.698 176.258 174.700 -0.232 0.000 1.038 244 T CA 1.286 63.279 62.100 -0.179 0.000 1.144 244 T CB -0.212 68.559 68.868 -0.160 0.000 0.866 244 T HN 0.214 nan 8.240 nan 0.000 0.434 245 L N 0.131 121.196 121.223 -0.262 0.000 2.027 245 L HA 0.202 4.552 4.340 0.015 0.000 0.206 245 L C 1.498 177.882 176.870 -0.810 0.000 1.074 245 L CA 0.895 55.448 54.840 -0.480 0.000 0.745 245 L CB -0.635 41.228 42.059 -0.328 0.000 0.898 245 L HN 0.512 nan 8.230 nan 0.000 0.433 246 G N -2.629 105.911 108.800 -0.434 0.000 2.361 246 G HA2 0.014 3.983 3.960 0.015 0.000 0.305 246 G HA3 0.014 3.983 3.960 0.015 0.000 0.305 246 G C -2.633 172.299 174.900 0.054 0.000 1.367 246 G CA -0.599 44.345 45.100 -0.260 0.000 0.951 246 G HN -0.266 nan 8.290 nan 0.000 0.615 247 P HA -0.019 nan 4.420 nan 0.000 0.218 247 P C 1.462 178.880 177.300 0.196 0.000 1.146 247 P CA 1.319 64.510 63.100 0.152 0.000 0.813 247 P CB 0.111 31.889 31.700 0.130 0.000 0.778 248 K N -1.187 119.387 120.400 0.291 0.000 2.459 248 K HA 0.230 4.559 4.320 0.015 0.000 0.193 248 K C 0.689 177.417 176.600 0.214 0.000 1.030 248 K CA -0.072 56.327 56.287 0.187 0.000 1.026 248 K CB 0.165 32.665 32.500 0.001 0.000 0.809 248 K HN 0.066 nan 8.250 nan 0.000 0.504 249 A N 1.724 124.740 122.820 0.327 0.000 2.276 249 A HA 0.352 4.681 4.320 0.015 0.000 0.316 249 A C -0.503 177.214 177.584 0.221 0.000 1.229 249 A CA -0.440 51.753 52.037 0.261 0.000 0.851 249 A CB 0.619 19.765 19.000 0.243 0.000 1.165 249 A HN 0.102 nan 8.150 nan 0.000 0.513 250 Q N 0.322 120.297 119.800 0.292 0.000 2.605 250 Q HA 0.496 4.846 4.340 0.015 0.000 0.296 250 Q C -1.369 174.807 176.000 0.294 0.000 1.056 250 Q CA -0.836 55.146 55.803 0.299 0.000 0.778 250 Q CB 2.158 31.105 28.738 0.349 0.000 1.497 250 Q HN 0.762 nan 8.270 nan 0.000 0.443 251 C N 1.354 120.764 119.300 0.185 0.000 2.341 251 C HA 0.625 5.094 4.460 0.015 0.000 0.338 251 C C -0.250 174.693 174.990 -0.079 0.000 1.257 251 C CA -0.668 58.430 59.018 0.134 0.000 1.883 251 C CB -0.179 27.685 27.740 0.206 0.000 2.334 251 C HN 0.635 nan 8.230 nan 0.000 0.524 252 L N 3.443 124.594 121.223 -0.121 0.000 2.296 252 L HA 0.683 5.032 4.340 0.015 0.000 0.286 252 L C -0.747 175.926 176.870 -0.328 0.000 1.023 252 L CA -0.108 54.503 54.840 -0.382 0.000 0.812 252 L CB 1.016 42.819 42.059 -0.426 0.000 1.223 252 L HN 0.545 nan 8.230 nan 0.000 0.421 253 V N 4.345 124.012 119.914 -0.411 0.000 2.350 253 V HA 0.294 4.423 4.120 0.015 0.000 0.276 253 V C -0.392 175.558 176.094 -0.239 0.000 1.028 253 V CA -0.563 61.594 62.300 -0.240 0.000 0.860 253 V CB 1.251 32.992 31.823 -0.137 0.000 0.990 253 V HN 0.659 nan 8.190 nan 0.000 0.453 254 D N 4.375 124.571 120.400 -0.339 0.000 2.329 254 D HA 0.302 4.952 4.640 0.015 0.000 0.232 254 D C 1.126 177.346 176.300 -0.133 0.000 1.088 254 D CA -0.386 53.383 54.000 -0.385 0.000 0.835 254 D CB 1.781 41.959 40.800 -1.037 0.000 1.078 254 D HN 0.387 nan 8.370 nan 0.000 0.495 255 L N 2.860 124.097 121.223 0.025 0.000 2.137 255 L HA -0.145 4.204 4.340 0.015 0.000 0.213 255 L C 2.050 179.056 176.870 0.227 0.000 1.085 255 L CA 1.579 56.514 54.840 0.158 0.000 0.760 255 L CB -0.280 41.863 42.059 0.139 0.000 0.893 255 L HN 0.470 nan 8.230 nan 0.000 0.434 256 G N -2.573 106.298 108.800 0.119 0.000 3.233 256 G HA2 -0.020 3.949 3.960 0.015 0.000 0.227 256 G HA3 -0.020 3.949 3.960 0.015 0.000 0.227 256 G C 0.804 175.847 174.900 0.238 0.000 1.175 256 G CA -0.283 44.924 45.100 0.177 0.000 0.781 256 G HN 0.522 nan 8.290 nan 0.000 0.542 257 H N -0.141 118.875 119.070 -0.090 0.000 2.505 257 H HA 0.187 4.753 4.556 0.016 0.000 0.289 257 H C -0.030 175.076 175.328 -0.370 0.000 1.052 257 H CA -0.436 55.437 56.048 -0.292 0.000 1.156 257 H CB 0.418 29.922 29.762 -0.430 0.000 1.507 257 H HN 0.356 nan 8.280 nan 0.000 0.548 258 H N -0.076 119.116 119.070 0.204 0.000 2.670 258 H HA 0.438 5.004 4.556 0.016 0.000 0.361 258 H C 0.077 175.512 175.328 0.180 0.000 1.169 258 H CA -0.842 55.326 56.048 0.199 0.000 1.198 258 H CB 1.631 31.498 29.762 0.174 0.000 1.700 258 H HN 0.216 nan 8.280 nan 0.000 0.542 259 A N 2.340 125.328 122.820 0.280 0.000 2.448 259 A HA 0.197 4.526 4.320 0.015 0.000 0.239 259 A C -2.131 175.561 177.584 0.181 0.000 1.080 259 A CA -0.968 51.196 52.037 0.211 0.000 0.779 259 A CB -0.688 18.404 19.000 0.153 0.000 1.026 259 A HN 0.414 nan 8.150 nan 0.000 0.499 260 P HA 0.067 nan 4.420 nan 0.000 0.264 260 P C 0.020 177.371 177.300 0.086 0.000 1.183 260 P CA 0.626 63.794 63.100 0.113 0.000 0.763 260 P CB 0.224 31.983 31.700 0.097 0.000 0.807 261 N N -1.216 117.525 118.700 0.068 0.000 2.936 261 N HA -0.137 4.612 4.740 0.015 0.000 0.236 261 N C -0.371 175.162 175.510 0.039 0.000 0.930 261 N CA 1.177 54.254 53.050 0.046 0.000 0.966 261 N CB -2.342 36.168 38.487 0.040 0.000 1.090 261 N HN 0.384 nan 8.380 nan 0.000 0.592 262 T N 1.729 116.319 114.554 0.060 0.000 2.946 262 T HA -0.049 4.310 4.350 0.015 0.000 0.312 262 T C 0.796 175.480 174.700 -0.026 0.000 1.066 262 T CA 0.021 62.146 62.100 0.041 0.000 1.138 262 T CB 0.489 69.412 68.868 0.092 0.000 1.014 262 T HN 0.156 nan 8.240 nan 0.000 0.544 263 N N 3.094 121.763 118.700 -0.051 0.000 2.602 263 N HA 0.122 4.871 4.740 0.015 0.000 0.238 263 N C 1.033 176.441 175.510 -0.171 0.000 1.084 263 N CA -0.190 52.804 53.050 -0.093 0.000 0.952 263 N CB 0.001 38.441 38.487 -0.078 0.000 1.244 263 N HN 0.552 nan 8.380 nan 0.000 0.512 264 I N 1.811 122.254 120.570 -0.211 0.000 2.315 264 I HA -0.238 3.941 4.170 0.015 0.000 0.248 264 I C 2.233 178.204 176.117 -0.243 0.000 1.117 264 I CA 0.783 61.891 61.300 -0.321 0.000 1.404 264 I CB -0.020 37.776 38.000 -0.340 0.000 1.071 264 I HN 0.524 nan 8.210 nan 0.000 0.419 265 E N 1.506 121.597 120.200 -0.181 0.000 2.204 265 E HA -0.301 4.058 4.350 0.015 0.000 0.195 265 E C 2.092 178.584 176.600 -0.181 0.000 0.990 265 E CA 1.401 57.706 56.400 -0.159 0.000 0.821 265 E CB -0.644 28.958 29.700 -0.162 0.000 0.750 265 E HN 0.584 nan 8.360 nan 0.000 0.477 266 M N 0.754 120.230 119.600 -0.207 0.000 2.200 266 M HA -0.040 4.450 4.480 0.015 0.000 0.265 266 M C 2.252 178.329 176.300 -0.372 0.000 1.066 266 M CA 1.159 56.322 55.300 -0.229 0.000 1.127 266 M CB -0.030 32.458 32.600 -0.187 0.000 1.379 266 M HN 0.011 nan 8.290 nan 0.000 0.420 267 I N -0.309 119.961 120.570 -0.500 0.000 2.208 267 I HA -0.278 3.901 4.170 0.015 0.000 0.245 267 I C 2.212 178.004 176.117 -0.541 0.000 1.097 267 I CA 1.042 61.830 61.300 -0.853 0.000 1.363 267 I CB -0.450 37.066 38.000 -0.806 0.000 1.051 267 I HN 0.152 nan 8.210 nan 0.000 0.413 268 V N 1.072 120.817 119.914 -0.283 0.000 2.287 268 V HA -0.334 3.795 4.120 0.015 0.000 0.248 268 V C 2.742 178.748 176.094 -0.147 0.000 1.053 268 V CA 2.116 64.343 62.300 -0.122 0.000 1.027 268 V CB -1.063 30.791 31.823 0.051 0.000 0.646 268 V HN 0.516 nan 8.190 nan 0.000 0.447 269 A N -0.190 122.527 122.820 -0.171 0.000 1.908 269 A HA -0.221 4.108 4.320 0.015 0.000 0.218 269 A C 2.361 179.857 177.584 -0.148 0.000 1.181 269 A CA 1.664 53.608 52.037 -0.156 0.000 0.627 269 A CB -0.479 18.436 19.000 -0.141 0.000 0.818 269 A HN 0.419 nan 8.150 nan 0.000 0.445 270 R N -0.431 119.948 120.500 -0.203 0.000 2.073 270 R HA -0.056 4.293 4.340 0.015 0.000 0.234 270 R C 2.132 178.460 176.300 0.046 0.000 1.134 270 R CA 1.372 57.411 56.100 -0.102 0.000 0.952 270 R CB -1.049 29.029 30.300 -0.370 0.000 0.850 270 R HN 0.596 nan 8.270 nan 0.000 0.433 271 L N 0.369 121.557 121.223 -0.059 0.000 2.083 271 L HA -0.145 4.204 4.340 0.015 0.000 0.209 271 L C 2.477 179.386 176.870 0.065 0.000 1.083 271 L CA 1.078 55.974 54.840 0.093 0.000 0.752 271 L CB -0.407 41.681 42.059 0.049 0.000 0.899 271 L HN 0.115 nan 8.230 nan 0.000 0.433 272 I N -0.586 119.934 120.570 -0.083 0.000 2.179 272 I HA -0.328 3.851 4.170 0.015 0.000 0.242 272 I C 2.711 178.716 176.117 -0.187 0.000 1.088 272 I CA 1.302 62.453 61.300 -0.248 0.000 1.357 272 I CB -0.324 37.392 38.000 -0.474 0.000 1.051 272 I HN 0.376 nan 8.210 nan 0.000 0.409 273 Q N 0.787 120.503 119.800 -0.140 0.000 2.135 273 Q HA -0.203 4.146 4.340 0.015 0.000 0.204 273 Q C 1.449 177.226 176.000 -0.371 0.000 0.981 273 Q CA 1.821 57.477 55.803 -0.245 0.000 0.856 273 Q CB 0.032 28.627 28.738 -0.239 0.000 0.902 273 Q HN 0.470 nan 8.270 nan 0.000 0.425 274 F N -0.853 119.090 119.950 -0.012 0.000 2.639 274 F HA 0.315 4.853 4.527 0.018 0.000 0.300 274 F C 1.208 177.085 175.800 0.128 0.000 1.109 274 F CA 0.361 58.404 58.000 0.071 0.000 1.335 274 F CB 0.813 39.862 39.000 0.081 0.000 1.014 274 F HN 0.176 nan 8.300 nan 0.000 0.537 275 G N 0.769 109.655 108.800 0.145 0.000 2.225 275 G HA2 -0.321 3.648 3.960 0.015 0.000 0.267 275 G HA3 -0.321 3.648 3.960 0.015 0.000 0.267 275 G C 1.005 176.029 174.900 0.206 0.000 1.024 275 G CA 0.221 45.406 45.100 0.141 0.000 0.784 275 G HN 0.235 nan 8.290 nan 0.000 0.507 276 K N -0.890 119.659 120.400 0.247 0.000 2.537 276 K HA 0.289 4.618 4.320 0.015 0.000 0.206 276 K C 0.491 177.200 176.600 0.180 0.000 1.041 276 K CA -0.545 55.892 56.287 0.249 0.000 1.090 276 K CB 0.645 33.354 32.500 0.348 0.000 0.833 276 K HN 0.396 nan 8.250 nan 0.000 0.493 277 L N 1.110 122.414 121.223 0.136 0.000 2.312 277 L HA 0.296 4.645 4.340 0.015 0.000 0.287 277 L C 1.124 177.980 176.870 -0.023 0.000 1.091 277 L CA 0.212 55.066 54.840 0.024 0.000 0.846 277 L CB 0.784 42.882 42.059 0.065 0.000 1.219 277 L HN 0.211 nan 8.230 nan 0.000 0.439 278 G N 3.002 111.697 108.800 -0.174 0.000 2.396 278 G HA2 0.422 4.391 3.960 0.015 0.000 0.214 278 G HA3 0.422 4.391 3.960 0.015 0.000 0.214 278 G C 0.519 174.922 174.900 -0.829 0.000 1.166 278 G CA 0.662 45.554 45.100 -0.346 0.000 0.793 278 G HN 0.943 nan 8.290 nan 0.000 0.533 279 G N -1.877 106.360 108.800 -0.939 0.000 2.430 279 G HA2 0.485 4.454 3.960 0.015 0.000 0.300 279 G HA3 0.485 4.454 3.960 0.015 0.000 0.300 279 G C -1.966 172.368 174.900 -0.943 0.000 1.330 279 G CA -0.979 43.590 45.100 -0.884 0.000 0.813 279 G HN 0.033 nan 8.290 nan 0.000 0.487 280 F N -0.398 119.269 119.950 -0.472 0.000 2.577 280 F HA 0.591 5.126 4.527 0.013 0.000 0.318 280 F C 0.117 175.688 175.800 -0.381 0.000 1.065 280 F CA -0.569 57.093 58.000 -0.564 0.000 0.929 280 F CB 2.592 40.977 39.000 -1.024 0.000 1.237 280 F HN 0.361 nan 8.300 nan 0.000 0.468 281 H N 2.214 121.096 119.070 -0.313 0.000 2.762 281 H HA 0.349 4.913 4.556 0.014 0.000 0.310 281 H C -1.202 173.998 175.328 -0.214 0.000 1.004 281 H CA -0.737 55.195 56.048 -0.193 0.000 1.267 281 H CB 1.014 30.664 29.762 -0.186 0.000 1.437 281 H HN 0.338 nan 8.280 nan 0.000 0.498 282 F N 3.178 123.244 119.950 0.194 0.000 2.384 282 F HA 0.198 4.733 4.527 0.014 0.000 0.338 282 F C 0.483 176.333 175.800 0.083 0.000 1.103 282 F CA -0.292 57.788 58.000 0.134 0.000 1.157 282 F CB 1.082 40.172 39.000 0.150 0.000 1.167 282 F HN 0.711 nan 8.300 nan 0.000 0.529 283 N N -0.609 118.266 118.700 0.292 0.000 3.717 283 N HA 0.287 5.036 4.740 0.015 0.000 0.239 283 N C -2.247 173.359 175.510 0.160 0.000 1.388 283 N CA -0.982 52.174 53.050 0.177 0.000 0.828 283 N CB 0.895 39.446 38.487 0.107 0.000 1.468 283 N HN 0.308 nan 8.380 nan 0.000 0.445 284 D N -1.485 118.988 120.400 0.122 0.000 2.493 284 D HA 0.827 5.476 4.640 0.015 0.000 0.239 284 D C -1.170 175.185 176.300 0.092 0.000 1.049 284 D CA -0.053 54.011 54.000 0.107 0.000 1.008 284 D CB 2.051 42.908 40.800 0.096 0.000 1.398 284 D HN 0.819 nan 8.370 nan 0.000 0.513 285 S N -0.261 115.484 115.700 0.075 0.000 2.615 285 S HA 0.396 4.875 4.470 0.015 0.000 0.268 285 S C -0.105 174.494 174.600 -0.003 0.000 1.146 285 S CA -0.783 57.457 58.200 0.066 0.000 0.818 285 S CB 2.354 65.612 63.200 0.096 0.000 1.111 285 S HN 0.474 nan 8.310 nan 0.000 0.465 286 K N -0.987 119.364 120.400 -0.082 0.000 2.548 286 K HA 0.337 4.666 4.320 0.015 0.000 0.209 286 K C 0.108 176.411 176.600 -0.495 0.000 1.420 286 K CA -0.003 56.073 56.287 -0.352 0.000 0.985 286 K CB 0.193 32.336 32.500 -0.594 0.000 1.249 286 K HN 0.662 nan 8.250 nan 0.000 0.557 287 Y N -0.669 119.695 120.300 0.105 0.000 2.583 287 Y HA 0.405 4.964 4.550 0.016 0.000 0.270 287 Y C 1.467 177.467 175.900 0.167 0.000 1.113 287 Y CA 0.333 58.505 58.100 0.120 0.000 1.307 287 Y CB 0.214 38.740 38.460 0.109 0.000 1.369 287 Y HN 0.090 nan 8.280 nan 0.000 0.506 288 G N -1.020 107.985 108.800 0.341 0.000 3.291 288 G HA2 0.175 4.144 3.960 0.015 0.000 0.173 288 G HA3 0.175 4.144 3.960 0.015 0.000 0.173 288 G C -1.250 173.744 174.900 0.155 0.000 1.099 288 G CA -0.273 45.001 45.100 0.291 0.000 0.794 288 G HN -0.039 nan 8.290 nan 0.000 0.651 289 D N 0.684 121.112 120.400 0.047 0.000 2.713 289 D HA 0.227 4.877 4.640 0.015 0.000 0.229 289 D C 0.534 176.877 176.300 0.072 0.000 1.136 289 D CA -0.346 53.677 54.000 0.038 0.000 1.010 289 D CB 0.014 40.760 40.800 -0.090 0.000 1.084 289 D HN 0.136 nan 8.370 nan 0.000 0.495 290 D N 0.973 121.443 120.400 0.115 0.000 2.263 290 D HA -0.137 4.512 4.640 0.015 0.000 0.208 290 D C 0.333 176.684 176.300 0.085 0.000 0.971 290 D CA 0.514 54.588 54.000 0.125 0.000 0.867 290 D CB 0.008 40.905 40.800 0.162 0.000 0.929 290 D HN 0.404 nan 8.370 nan 0.000 0.492 291 D N -0.287 120.154 120.400 0.068 0.000 2.772 291 D HA -0.177 4.472 4.640 0.015 0.000 0.233 291 D C 0.027 176.337 176.300 0.017 0.000 1.143 291 D CA 0.356 54.377 54.000 0.035 0.000 0.700 291 D CB -1.323 39.483 40.800 0.010 0.000 1.076 291 D HN 0.324 nan 8.370 nan 0.000 0.430 292 L N 0.032 121.290 121.223 0.060 0.000 2.468 292 L HA 0.211 4.560 4.340 0.015 0.000 0.254 292 L C 0.966 177.891 176.870 0.093 0.000 1.171 292 L CA -0.621 54.264 54.840 0.074 0.000 0.809 292 L CB 0.377 42.490 42.059 0.090 0.000 1.155 292 L HN -0.193 nan 8.230 nan 0.000 0.473 293 D N 1.250 121.722 120.400 0.120 0.000 2.487 293 D HA 0.195 4.845 4.640 0.015 0.000 0.243 293 D C 0.182 176.545 176.300 0.105 0.000 1.154 293 D CA 0.238 54.317 54.000 0.132 0.000 0.876 293 D CB 0.650 41.519 40.800 0.115 0.000 1.161 293 D HN 0.588 nan 8.370 nan 0.000 0.478 294 A N 2.231 125.118 122.820 0.110 0.000 2.567 294 A HA 0.411 4.740 4.320 0.015 0.000 0.240 294 A C 1.685 179.313 177.584 0.074 0.000 1.053 294 A CA 0.481 52.581 52.037 0.106 0.000 0.755 294 A CB -0.349 18.709 19.000 0.097 0.000 0.978 294 A HN 1.002 nan 8.150 nan 0.000 0.507 295 G N 0.962 109.814 108.800 0.087 0.000 2.189 295 G HA2 -0.085 3.884 3.960 0.015 0.000 0.267 295 G HA3 -0.085 3.884 3.960 0.015 0.000 0.267 295 G C 1.117 176.061 174.900 0.074 0.000 0.975 295 G CA 1.207 46.356 45.100 0.083 0.000 0.644 295 G HN 2.079 nan 8.290 nan 0.000 0.537 296 A N -0.630 122.231 122.820 0.069 0.000 2.119 296 A HA 0.443 4.772 4.320 0.015 0.000 0.217 296 A C 2.176 179.795 177.584 0.058 0.000 1.153 296 A CA 1.828 53.901 52.037 0.060 0.000 0.692 296 A CB -0.136 18.903 19.000 0.064 0.000 0.799 296 A HN 0.519 nan 8.150 nan 0.000 0.458 297 I N -1.581 119.025 120.570 0.061 0.000 3.443 297 I HA 0.152 4.331 4.170 0.015 0.000 0.277 297 I C 0.314 176.462 176.117 0.051 0.000 1.169 297 I CA 0.734 62.061 61.300 0.046 0.000 1.419 297 I CB -0.715 37.303 38.000 0.031 0.000 1.331 297 I HN 0.217 nan 8.210 nan 0.000 0.458 298 E N 2.387 122.628 120.200 0.068 0.000 3.108 298 E HA 0.191 4.550 4.350 0.015 0.000 0.228 298 E C -1.794 174.877 176.600 0.118 0.000 1.176 298 E CA -1.396 55.054 56.400 0.083 0.000 0.881 298 E CB 1.710 31.447 29.700 0.062 0.000 1.354 298 E HN 0.121 nan 8.360 nan 0.000 0.400 299 P HA -0.214 nan 4.420 nan 0.000 0.218 299 P C 1.169 178.631 177.300 0.271 0.000 1.149 299 P CA 0.993 64.224 63.100 0.219 0.000 0.817 299 P CB 0.246 32.096 31.700 0.250 0.000 0.785 300 Y N 1.779 122.055 120.300 -0.039 0.000 2.242 300 Y HA -0.087 4.472 4.550 0.014 0.000 0.291 300 Y C 2.871 178.734 175.900 -0.062 0.000 1.137 300 Y CA 1.070 58.969 58.100 -0.335 0.000 1.181 300 Y CB -0.853 37.327 38.460 -0.468 0.000 0.989 300 Y HN -0.212 nan 8.280 nan 0.000 0.527 301 R N -0.346 120.152 120.500 -0.003 0.000 2.091 301 R HA -0.187 4.162 4.340 0.015 0.000 0.238 301 R C 2.153 178.442 176.300 -0.019 0.000 1.136 301 R CA 1.686 57.748 56.100 -0.063 0.000 0.959 301 R CB -0.629 29.670 30.300 -0.001 0.000 0.856 301 R HN 0.406 nan 8.270 nan 0.000 0.437 302 L N 0.409 121.682 121.223 0.083 0.000 2.046 302 L HA -0.110 4.240 4.340 0.015 0.000 0.208 302 L C 1.996 178.986 176.870 0.201 0.000 1.077 302 L CA 1.662 56.592 54.840 0.150 0.000 0.747 302 L CB -0.734 41.425 42.059 0.166 0.000 0.896 302 L HN 0.267 nan 8.230 nan 0.000 0.432 303 F N -0.437 119.536 119.950 0.039 0.000 2.134 303 F HA -0.190 4.344 4.527 0.012 0.000 0.299 303 F C 1.981 177.749 175.800 -0.054 0.000 1.097 303 F CA 1.657 59.685 58.000 0.047 0.000 1.264 303 F CB -0.332 38.722 39.000 0.090 0.000 1.001 303 F HN 0.041 nan 8.300 nan 0.000 0.479 304 L N -0.517 120.509 121.223 -0.329 0.000 2.191 304 L HA -0.183 4.166 4.340 0.015 0.000 0.212 304 L C 2.345 179.024 176.870 -0.319 0.000 1.103 304 L CA 0.691 55.256 54.840 -0.458 0.000 0.769 304 L CB -0.761 41.048 42.059 -0.416 0.000 0.908 304 L HN 0.083 nan 8.230 nan 0.000 0.438 305 V N -0.794 118.994 119.914 -0.211 0.000 2.379 305 V HA -0.245 3.884 4.120 0.015 0.000 0.245 305 V C 2.181 178.107 176.094 -0.281 0.000 1.044 305 V CA 1.722 63.893 62.300 -0.215 0.000 1.036 305 V CB -0.478 31.218 31.823 -0.212 0.000 0.664 305 V HN 0.220 nan 8.190 nan 0.000 0.453 306 F N 0.889 120.707 119.950 -0.220 0.000 2.293 306 F HA -0.120 4.411 4.527 0.007 0.000 0.300 306 F C 2.273 177.938 175.800 -0.225 0.000 1.086 306 F CA 1.695 59.590 58.000 -0.174 0.000 1.375 306 F CB -0.557 38.336 39.000 -0.179 0.000 1.045 306 F HN 0.245 nan 8.300 nan 0.000 0.516 307 N N 0.333 118.854 118.700 -0.298 0.000 2.166 307 N HA -0.185 4.564 4.740 0.015 0.000 0.186 307 N C 1.704 177.121 175.510 -0.155 0.000 1.019 307 N CA 1.433 54.275 53.050 -0.347 0.000 0.856 307 N CB -0.102 38.041 38.487 -0.574 0.000 0.993 307 N HN 0.067 nan 8.380 nan 0.000 0.426 308 E N 0.164 120.283 120.200 -0.135 0.000 2.152 308 E HA -0.064 4.295 4.350 0.015 0.000 0.192 308 E C 2.044 178.649 176.600 0.008 0.000 0.983 308 E CA 0.465 56.820 56.400 -0.075 0.000 0.818 308 E CB -0.182 29.470 29.700 -0.081 0.000 0.758 308 E HN 0.500 nan 8.360 nan 0.000 0.467 309 L N 0.140 121.409 121.223 0.077 0.000 2.056 309 L HA -0.114 4.235 4.340 0.015 0.000 0.207 309 L C 2.461 179.486 176.870 0.259 0.000 1.078 309 L CA 0.719 55.721 54.840 0.270 0.000 0.749 309 L CB -0.477 41.757 42.059 0.292 0.000 0.901 309 L HN -0.027 nan 8.230 nan 0.000 0.433 310 V N -0.053 119.968 119.914 0.178 0.000 2.548 310 V HA -0.266 3.864 4.120 0.015 0.000 0.249 310 V C 2.120 178.260 176.094 0.077 0.000 1.055 310 V CA 1.954 64.339 62.300 0.142 0.000 1.065 310 V CB -0.442 31.422 31.823 0.070 0.000 0.681 310 V HN 0.457 nan 8.190 nan 0.000 0.462 311 D N 0.523 120.941 120.400 0.029 0.000 2.144 311 D HA -0.128 4.521 4.640 0.015 0.000 0.200 311 D C 2.136 178.434 176.300 -0.004 0.000 0.978 311 D CA 1.371 55.370 54.000 -0.002 0.000 0.833 311 D CB -0.094 40.685 40.800 -0.034 0.000 0.961 311 D HN 0.350 nan 8.370 nan 0.000 0.470 312 A N 0.450 123.266 122.820 -0.006 0.000 1.908 312 A HA -0.244 4.085 4.320 0.015 0.000 0.218 312 A C 2.178 179.771 177.584 0.015 0.000 1.181 312 A CA 1.916 53.917 52.037 -0.060 0.000 0.627 312 A CB -0.822 18.068 19.000 -0.184 0.000 0.818 312 A HN 0.445 nan 8.150 nan 0.000 0.445 313 E N -0.263 119.997 120.200 0.100 0.000 2.072 313 E HA -0.100 4.259 4.350 0.015 0.000 0.191 313 E C 2.134 178.769 176.600 0.059 0.000 0.985 313 E CA 0.968 57.433 56.400 0.109 0.000 0.801 313 E CB -0.257 29.533 29.700 0.151 0.000 0.750 313 E HN 0.533 nan 8.360 nan 0.000 0.452 314 A N 1.324 124.170 122.820 0.042 0.000 1.933 314 A HA -0.139 4.190 4.320 0.015 0.000 0.218 314 A C 2.108 179.695 177.584 0.005 0.000 1.175 314 A CA 1.180 53.230 52.037 0.022 0.000 0.628 314 A CB -0.399 18.609 19.000 0.014 0.000 0.814 314 A HN 0.174 nan 8.150 nan 0.000 0.444 315 R N -1.470 119.025 120.500 -0.008 0.000 2.235 315 R HA 0.086 4.435 4.340 0.015 0.000 0.213 315 R C 1.222 177.510 176.300 -0.021 0.000 1.059 315 R CA 0.640 56.725 56.100 -0.024 0.000 0.997 315 R CB -0.188 30.082 30.300 -0.049 0.000 0.884 315 R HN 0.758 nan 8.270 nan 0.000 0.462 316 G N 0.796 109.593 108.800 -0.006 0.000 2.130 316 G HA2 -0.219 3.750 3.960 0.015 0.000 0.216 316 G HA3 -0.219 3.750 3.960 0.015 0.000 0.216 316 G C 0.084 174.981 174.900 -0.006 0.000 0.999 316 G CA -0.168 44.933 45.100 0.001 0.000 0.686 316 G HN 0.114 nan 8.290 nan 0.000 0.515 317 V N 1.646 121.547 119.914 -0.021 0.000 2.585 317 V HA 0.346 4.475 4.120 0.015 0.000 0.296 317 V C 0.646 176.747 176.094 0.011 0.000 1.035 317 V CA 0.038 62.313 62.300 -0.041 0.000 1.084 317 V CB 1.196 32.944 31.823 -0.126 0.000 0.953 317 V HN 0.274 nan 8.190 nan 0.000 0.483 318 K N 2.808 123.216 120.400 0.014 0.000 2.123 318 K HA 0.553 4.882 4.320 0.015 0.000 0.248 318 K C 1.084 177.711 176.600 0.046 0.000 0.969 318 K CA 0.001 56.310 56.287 0.037 0.000 0.882 318 K CB 1.271 33.795 32.500 0.040 0.000 1.080 318 K HN 0.961 nan 8.250 nan 0.000 0.441 319 G N 1.149 109.969 108.800 0.034 0.000 2.203 319 G HA2 -0.286 3.683 3.960 0.015 0.000 0.263 319 G HA3 -0.286 3.683 3.960 0.015 0.000 0.263 319 G C -0.366 174.506 174.900 -0.047 0.000 1.012 319 G CA 0.276 45.401 45.100 0.041 0.000 0.749 319 G HN 0.429 nan 8.290 nan 0.000 0.512 320 F N 2.812 122.525 119.950 -0.395 0.000 2.335 320 F HA 0.566 5.096 4.527 0.005 0.000 0.365 320 F C 0.232 175.721 175.800 -0.519 0.000 1.122 320 F CA -1.711 56.100 58.000 -0.315 0.000 1.151 320 F CB 0.385 39.295 39.000 -0.149 0.000 1.282 320 F HN 0.219 nan 8.300 nan 0.000 0.513 321 H N 6.568 125.458 119.070 -0.300 0.000 2.380 321 H HA 0.236 4.800 4.556 0.013 0.000 0.231 321 H C -2.382 172.715 175.328 -0.385 0.000 1.415 321 H CA -1.466 54.393 56.048 -0.316 0.000 1.433 321 H CB 0.194 29.896 29.762 -0.101 0.000 1.544 321 H HN 0.446 nan 8.280 nan 0.000 0.503 322 P HA 0.162 nan 4.420 nan 0.000 0.269 322 P C 0.082 177.100 177.300 -0.470 0.000 1.209 322 P CA -0.323 62.468 63.100 -0.515 0.000 0.776 322 P CB 1.220 32.567 31.700 -0.587 0.000 0.876 323 A N 3.023 125.621 122.820 -0.370 0.000 2.401 323 A HA 0.278 4.607 4.320 0.015 0.000 0.259 323 A C -0.360 177.060 177.584 -0.274 0.000 1.103 323 A CA -0.243 51.659 52.037 -0.225 0.000 0.789 323 A CB -0.431 18.524 19.000 -0.075 0.000 1.035 323 A HN 0.680 nan 8.150 nan 0.000 0.491 324 H N 1.063 120.204 119.070 0.118 0.000 2.511 324 H HA 0.618 5.182 4.556 0.013 0.000 0.328 324 H C -0.392 175.088 175.328 0.254 0.000 1.044 324 H CA -0.112 56.111 56.048 0.291 0.000 1.212 324 H CB 1.421 31.378 29.762 0.325 0.000 1.428 324 H HN 0.679 nan 8.280 nan 0.000 0.483 325 M N 3.108 122.952 119.600 0.407 0.000 2.484 325 M HA 0.408 4.897 4.480 0.015 0.000 0.289 325 M C -0.976 175.499 176.300 0.291 0.000 1.206 325 M CA -0.561 54.910 55.300 0.284 0.000 0.892 325 M CB 2.821 35.556 32.600 0.225 0.000 1.712 325 M HN 0.369 nan 8.290 nan 0.000 0.462 326 I N 1.928 122.599 120.570 0.167 0.000 2.396 326 I HA 0.292 4.471 4.170 0.015 0.000 0.292 326 I C -0.365 175.713 176.117 -0.065 0.000 0.999 326 I CA -0.267 61.113 61.300 0.132 0.000 1.310 326 I CB 1.177 39.234 38.000 0.094 0.000 1.404 326 I HN 0.668 nan 8.210 nan 0.000 0.496 327 N N 5.780 124.446 118.700 -0.056 0.000 2.648 327 N HA 0.337 5.086 4.740 0.015 0.000 0.261 327 N C -1.464 174.045 175.510 -0.002 0.000 1.138 327 N CA -0.422 52.568 53.050 -0.100 0.000 0.804 327 N CB 0.866 39.169 38.487 -0.306 0.000 1.237 327 N HN 0.542 nan 8.380 nan 0.000 0.532 328 Q N 0.206 119.981 119.800 -0.042 0.000 2.495 328 Q HA 0.569 4.918 4.340 0.015 0.000 0.287 328 Q C -1.345 174.467 176.000 -0.313 0.000 1.078 328 Q CA -1.076 54.646 55.803 -0.135 0.000 0.793 328 Q CB 2.253 30.920 28.738 -0.119 0.000 1.459 328 Q HN 0.335 nan 8.270 nan 0.000 0.422 329 S N -0.054 115.417 115.700 -0.381 0.000 2.519 329 S HA 0.443 4.923 4.470 0.015 0.000 0.309 329 S C -1.722 172.595 174.600 -0.471 0.000 1.100 329 S CA -0.539 57.467 58.200 -0.323 0.000 1.059 329 S CB 0.316 63.475 63.200 -0.068 0.000 1.008 329 S HN 0.575 nan 8.310 nan 0.000 0.478 330 H N 4.043 123.150 119.070 0.062 0.000 2.690 330 H HA 0.402 4.967 4.556 0.015 0.000 0.280 330 H C 0.473 175.847 175.328 0.077 0.000 1.138 330 H CA -0.782 55.300 56.048 0.058 0.000 1.241 330 H CB 0.590 30.372 29.762 0.033 0.000 1.394 330 H HN 0.488 nan 8.280 nan 0.000 0.489 331 N N 1.717 120.502 118.700 0.142 0.000 2.405 331 N HA -0.053 4.697 4.740 0.015 0.000 0.175 331 N C 1.012 176.623 175.510 0.169 0.000 1.051 331 N CA 0.678 53.823 53.050 0.157 0.000 0.899 331 N CB 0.837 39.417 38.487 0.155 0.000 1.000 331 N HN 0.483 nan 8.380 nan 0.000 0.451 332 V N -2.498 117.499 119.914 0.138 0.000 3.111 332 V HA 0.441 4.571 4.120 0.015 0.000 0.343 332 V C 0.053 176.200 176.094 0.087 0.000 1.417 332 V CA -0.284 62.077 62.300 0.100 0.000 1.142 332 V CB -0.231 31.632 31.823 0.068 0.000 1.114 332 V HN 0.153 nan 8.190 nan 0.000 0.520 333 T N -3.798 110.820 114.554 0.107 0.000 2.812 333 T HA 0.471 4.830 4.350 0.015 0.000 0.294 333 T C -1.193 173.552 174.700 0.075 0.000 1.159 333 T CA -0.334 61.815 62.100 0.081 0.000 1.008 333 T CB 2.141 71.050 68.868 0.069 0.000 1.289 333 T HN 0.158 nan 8.240 nan 0.000 0.514 334 D N 1.306 121.735 120.400 0.049 0.000 2.339 334 D HA 0.242 4.891 4.640 0.015 0.000 0.256 334 D C -1.529 174.736 176.300 -0.057 0.000 1.214 334 D CA -1.921 52.107 54.000 0.046 0.000 0.877 334 D CB 1.388 42.247 40.800 0.099 0.000 1.111 334 D HN 0.109 nan 8.370 nan 0.000 0.478 335 P HA -0.161 nan 4.420 nan 0.000 0.216 335 P C 1.614 178.695 177.300 -0.366 0.000 1.154 335 P CA 1.094 64.061 63.100 -0.222 0.000 0.865 335 P CB 0.254 31.944 31.700 -0.017 0.000 0.789 336 I N -0.660 119.755 120.570 -0.258 0.000 2.252 336 I HA -0.228 3.952 4.170 0.015 0.000 0.245 336 I C 2.243 178.074 176.117 -0.478 0.000 1.102 336 I CA 1.526 62.599 61.300 -0.378 0.000 1.385 336 I CB -0.653 37.073 38.000 -0.456 0.000 1.064 336 I HN 0.026 nan 8.210 nan 0.000 0.414 337 E N 0.386 120.316 120.200 -0.449 0.000 2.072 337 E HA -0.158 4.201 4.350 0.015 0.000 0.191 337 E C 2.348 178.804 176.600 -0.239 0.000 0.985 337 E CA 1.358 57.557 56.400 -0.335 0.000 0.801 337 E CB -0.092 29.506 29.700 -0.169 0.000 0.750 337 E HN 0.323 nan 8.360 nan 0.000 0.452 338 S N 0.960 116.500 115.700 -0.267 0.000 2.368 338 S HA -0.082 4.397 4.470 0.015 0.000 0.225 338 S C 2.012 176.463 174.600 -0.248 0.000 1.030 338 S CA 0.730 58.788 58.200 -0.236 0.000 0.999 338 S CB -0.118 62.910 63.200 -0.286 0.000 0.844 338 S HN 0.171 nan 8.310 nan 0.000 0.459 339 L N 0.816 121.814 121.223 -0.376 0.000 2.093 339 L HA -0.077 4.272 4.340 0.015 0.000 0.208 339 L C 2.141 178.920 176.870 -0.151 0.000 1.085 339 L CA 0.942 55.648 54.840 -0.223 0.000 0.755 339 L CB -0.488 41.429 42.059 -0.237 0.000 0.904 339 L HN 0.315 nan 8.230 nan 0.000 0.435 340 I N 0.035 120.491 120.570 -0.190 0.000 2.142 340 I HA -0.317 3.862 4.170 0.015 0.000 0.240 340 I C 2.105 178.165 176.117 -0.095 0.000 1.078 340 I CA 1.368 62.579 61.300 -0.148 0.000 1.343 340 I CB -0.335 37.552 38.000 -0.189 0.000 1.046 340 I HN 0.336 nan 8.210 nan 0.000 0.405 341 N N 0.349 118.995 118.700 -0.090 0.000 2.309 341 N HA -0.102 4.647 4.740 0.015 0.000 0.182 341 N C 1.938 177.425 175.510 -0.038 0.000 1.018 341 N CA 1.024 54.041 53.050 -0.055 0.000 0.876 341 N CB -0.179 38.283 38.487 -0.043 0.000 0.972 341 N HN 0.204 nan 8.380 nan 0.000 0.434 342 S N 0.417 116.099 115.700 -0.031 0.000 2.371 342 S HA 0.028 4.507 4.470 0.015 0.000 0.224 342 S C 2.061 176.648 174.600 -0.021 0.000 1.029 342 S CA 0.893 59.093 58.200 -0.001 0.000 0.978 342 S CB -0.215 63.012 63.200 0.045 0.000 0.833 342 S HN 0.475 nan 8.310 nan 0.000 0.466 343 A N 2.310 125.116 122.820 -0.024 0.000 1.933 343 A HA -0.155 4.174 4.320 0.015 0.000 0.218 343 A C 1.851 179.412 177.584 -0.039 0.000 1.175 343 A CA 1.612 53.641 52.037 -0.013 0.000 0.628 343 A CB -0.858 18.139 19.000 -0.005 0.000 0.814 343 A HN 0.611 nan 8.150 nan 0.000 0.444 344 N N -0.846 117.826 118.700 -0.047 0.000 2.084 344 N HA -0.204 4.545 4.740 0.015 0.000 0.190 344 N C 1.857 177.311 175.510 -0.093 0.000 1.030 344 N CA 1.358 54.373 53.050 -0.059 0.000 0.849 344 N CB -0.150 38.308 38.487 -0.049 0.000 1.012 344 N HN 0.545 nan 8.380 nan 0.000 0.423 345 E N 1.357 121.506 120.200 -0.085 0.000 2.110 345 E HA -0.082 4.277 4.350 0.015 0.000 0.193 345 E C 1.729 178.219 176.600 -0.184 0.000 0.988 345 E CA 0.908 57.250 56.400 -0.096 0.000 0.804 345 E CB -0.104 29.569 29.700 -0.046 0.000 0.745 345 E HN 0.361 nan 8.360 nan 0.000 0.458 346 I N -0.139 120.290 120.570 -0.235 0.000 2.252 346 I HA -0.219 3.960 4.170 0.015 0.000 0.245 346 I C 2.500 178.208 176.117 -0.682 0.000 1.102 346 I CA 0.988 62.019 61.300 -0.449 0.000 1.385 346 I CB -0.218 37.557 38.000 -0.375 0.000 1.064 346 I HN 0.041 nan 8.210 nan 0.000 0.414 347 R N 0.179 120.422 120.500 -0.428 0.000 2.115 347 R HA -0.122 4.227 4.340 0.015 0.000 0.230 347 R C 2.421 178.509 176.300 -0.353 0.000 1.111 347 R CA 0.857 56.702 56.100 -0.426 0.000 0.976 347 R CB -0.235 29.972 30.300 -0.155 0.000 0.870 347 R HN 0.313 nan 8.270 nan 0.000 0.445 348 R N 0.530 120.868 120.500 -0.271 0.000 2.073 348 R HA -0.110 4.239 4.340 0.015 0.000 0.234 348 R C 2.118 178.293 176.300 -0.209 0.000 1.134 348 R CA 1.589 57.572 56.100 -0.195 0.000 0.952 348 R CB -0.213 30.007 30.300 -0.133 0.000 0.850 348 R HN 0.184 nan 8.270 nan 0.000 0.433 349 A N 0.064 122.723 122.820 -0.267 0.000 1.902 349 A HA -0.224 4.105 4.320 0.015 0.000 0.217 349 A C 2.006 179.374 177.584 -0.361 0.000 1.181 349 A CA 1.367 53.309 52.037 -0.159 0.000 0.623 349 A CB -0.873 18.041 19.000 -0.143 0.000 0.818 349 A HN 0.619 nan 8.150 nan 0.000 0.443 350 Y N 0.778 120.431 120.300 -1.077 0.000 2.145 350 Y HA -0.111 4.451 4.550 0.020 0.000 0.286 350 Y C 2.642 178.279 175.900 -0.439 0.000 1.145 350 Y CA 1.270 58.743 58.100 -1.046 0.000 1.148 350 Y CB -0.784 36.745 38.460 -1.553 0.000 0.981 350 Y HN 0.297 nan 8.280 nan 0.000 0.507 351 A N 0.249 122.782 122.820 -0.478 0.000 1.908 351 A HA -0.272 4.057 4.320 0.015 0.000 0.218 351 A C 2.125 179.569 177.584 -0.233 0.000 1.181 351 A CA 2.066 53.873 52.037 -0.384 0.000 0.627 351 A CB -0.822 18.049 19.000 -0.215 0.000 0.818 351 A HN 0.693 nan 8.150 nan 0.000 0.445 352 Q N -0.768 118.977 119.800 -0.092 0.000 2.124 352 Q HA -0.052 4.298 4.340 0.015 0.000 0.202 352 Q C 2.365 178.528 176.000 0.271 0.000 0.977 352 Q CA 1.267 57.120 55.803 0.084 0.000 0.850 352 Q CB -0.380 28.442 28.738 0.139 0.000 0.901 352 Q HN 0.694 nan 8.270 nan 0.000 0.429 353 A N 0.788 123.713 122.820 0.176 0.000 1.972 353 A HA -0.130 4.199 4.320 0.015 0.000 0.219 353 A C 1.984 179.535 177.584 -0.055 0.000 1.169 353 A CA 0.954 53.008 52.037 0.028 0.000 0.635 353 A CB -0.541 18.391 19.000 -0.113 0.000 0.810 353 A HN 0.299 nan 8.150 nan 0.000 0.446 354 L N -0.629 120.473 121.223 -0.201 0.000 2.275 354 L HA -0.086 4.263 4.340 0.015 0.000 0.215 354 L C 2.030 178.846 176.870 -0.090 0.000 1.119 354 L CA 0.566 55.283 54.840 -0.206 0.000 0.790 354 L CB -0.372 41.470 42.059 -0.361 0.000 0.919 354 L HN 0.381 nan 8.230 nan 0.000 0.443 355 L N -0.861 120.336 121.223 -0.042 0.000 2.492 355 L HA 0.027 4.376 4.340 0.015 0.000 0.223 355 L C 0.820 177.710 176.870 0.034 0.000 1.132 355 L CA -0.254 54.579 54.840 -0.011 0.000 0.850 355 L CB -0.131 41.919 42.059 -0.016 0.000 0.966 355 L HN -0.044 nan 8.230 nan 0.000 0.454 356 V N 1.372 121.332 119.914 0.077 0.000 2.557 356 V HA -0.129 4.000 4.120 0.015 0.000 0.301 356 V C 0.514 176.642 176.094 0.057 0.000 1.026 356 V CA 0.164 62.525 62.300 0.101 0.000 1.137 356 V CB 0.516 32.413 31.823 0.122 0.000 0.917 356 V HN 0.158 nan 8.190 nan 0.000 0.484 357 D N 5.613 126.050 120.400 0.062 0.000 2.416 357 D HA 0.068 4.717 4.640 0.015 0.000 0.240 357 D C 1.369 177.692 176.300 0.038 0.000 1.250 357 D CA -0.264 53.761 54.000 0.041 0.000 0.967 357 D CB 0.488 41.317 40.800 0.047 0.000 1.059 357 D HN 0.354 nan 8.370 nan 0.000 0.512 358 R N 2.886 123.399 120.500 0.022 0.000 2.105 358 R HA -0.129 4.220 4.340 0.015 0.000 0.239 358 R C 1.792 178.090 176.300 -0.004 0.000 1.135 358 R CA 1.234 57.342 56.100 0.013 0.000 0.967 358 R CB -0.842 29.462 30.300 0.007 0.000 0.861 358 R HN 0.482 nan 8.270 nan 0.000 0.442 359 A N 1.230 124.039 122.820 -0.018 0.000 1.898 359 A HA -0.027 4.302 4.320 0.015 0.000 0.216 359 A C 2.421 179.953 177.584 -0.086 0.000 1.181 359 A CA 1.732 53.743 52.037 -0.044 0.000 0.620 359 A CB -0.546 18.429 19.000 -0.042 0.000 0.819 359 A HN 0.339 nan 8.150 nan 0.000 0.442 360 A N -0.465 122.307 122.820 -0.079 0.000 1.877 360 A HA -0.025 4.305 4.320 0.015 0.000 0.216 360 A C 2.132 179.618 177.584 -0.163 0.000 1.186 360 A CA 1.727 53.663 52.037 -0.170 0.000 0.620 360 A CB -0.676 18.310 19.000 -0.022 0.000 0.822 360 A HN 0.656 nan 8.150 nan 0.000 0.443 361 L N 0.057 121.300 121.223 0.034 0.000 2.012 361 L HA -0.137 4.212 4.340 0.015 0.000 0.210 361 L C 2.634 179.534 176.870 0.050 0.000 1.073 361 L CA 2.670 57.583 54.840 0.121 0.000 0.748 361 L CB -0.879 41.239 42.059 0.100 0.000 0.891 361 L HN 0.379 nan 8.230 nan 0.000 0.431 362 S N -0.659 115.035 115.700 -0.009 0.000 2.370 362 S HA -0.158 4.321 4.470 0.015 0.000 0.226 362 S C 2.076 176.647 174.600 -0.050 0.000 1.033 362 S CA 1.390 59.577 58.200 -0.022 0.000 1.011 362 S CB -0.930 62.250 63.200 -0.033 0.000 0.852 362 S HN 0.668 nan 8.310 nan 0.000 0.457 363 G N -0.485 108.233 108.800 -0.137 0.000 2.421 363 G HA2 -0.162 3.807 3.960 0.015 0.000 0.216 363 G HA3 -0.162 3.807 3.960 0.015 0.000 0.216 363 G C 1.144 175.961 174.900 -0.138 0.000 1.171 363 G CA 0.968 45.948 45.100 -0.200 0.000 0.775 363 G HN 0.605 nan 8.290 nan 0.000 0.543 364 Y N 0.998 121.301 120.300 0.005 0.000 2.352 364 Y HA -0.013 4.547 4.550 0.017 0.000 0.292 364 Y C 3.070 178.973 175.900 0.005 0.000 1.136 364 Y CA 0.993 59.096 58.100 0.006 0.000 1.227 364 Y CB -0.373 38.094 38.460 0.011 0.000 0.991 364 Y HN 0.308 nan 8.280 nan 0.000 0.545 365 Q N -0.312 119.570 119.800 0.136 0.000 2.083 365 Q HA -0.138 4.211 4.340 0.015 0.000 0.198 365 Q C 1.921 177.950 176.000 0.049 0.000 0.969 365 Q CA 1.117 56.967 55.803 0.078 0.000 0.838 365 Q CB -0.043 28.724 28.738 0.049 0.000 0.900 365 Q HN 0.358 nan 8.270 nan 0.000 0.436 366 E N 0.946 121.164 120.200 0.030 0.000 2.150 366 E HA -0.129 4.230 4.350 0.015 0.000 0.193 366 E C 0.937 177.552 176.600 0.025 0.000 0.985 366 E CA 0.904 57.313 56.400 0.015 0.000 0.814 366 E CB 0.001 29.698 29.700 -0.004 0.000 0.752 366 E HN 0.351 nan 8.360 nan 0.000 0.466 367 D N 0.156 120.582 120.400 0.044 0.000 2.339 367 D HA 0.015 4.664 4.640 0.015 0.000 0.217 367 D C -0.304 176.033 176.300 0.061 0.000 1.050 367 D CA -0.043 53.989 54.000 0.052 0.000 0.856 367 D CB -0.214 40.627 40.800 0.070 0.000 0.922 367 D HN 0.137 nan 8.370 nan 0.000 0.518 368 N N 1.427 120.163 118.700 0.061 0.000 2.740 368 N HA -0.184 4.565 4.740 0.015 0.000 0.248 368 N C -0.689 174.852 175.510 0.052 0.000 1.062 368 N CA 0.423 53.503 53.050 0.049 0.000 0.704 368 N CB -0.680 37.826 38.487 0.031 0.000 0.968 368 N HN 0.087 nan 8.380 nan 0.000 0.547 369 D N -0.037 120.414 120.400 0.084 0.000 2.564 369 D HA 0.470 5.119 4.640 0.015 0.000 0.226 369 D C 1.085 177.384 176.300 -0.002 0.000 1.149 369 D CA 0.241 54.271 54.000 0.051 0.000 0.994 369 D CB 0.150 41.026 40.800 0.126 0.000 1.029 369 D HN 0.367 nan 8.370 nan 0.000 0.517 370 A N 3.374 126.192 122.820 -0.004 0.000 1.908 370 A HA -0.187 4.142 4.320 0.015 0.000 0.218 370 A C 2.071 179.626 177.584 -0.047 0.000 1.181 370 A CA 1.048 53.078 52.037 -0.012 0.000 0.627 370 A CB -0.495 18.503 19.000 -0.003 0.000 0.818 370 A HN 0.594 nan 8.150 nan 0.000 0.445 371 L N -1.379 119.800 121.223 -0.073 0.000 2.017 371 L HA -0.169 4.180 4.340 0.015 0.000 0.208 371 L C 2.464 179.230 176.870 -0.173 0.000 1.073 371 L CA 1.791 56.573 54.840 -0.096 0.000 0.745 371 L CB -0.220 41.787 42.059 -0.086 0.000 0.894 371 L HN 0.277 nan 8.230 nan 0.000 0.432 372 M N -0.660 118.747 119.600 -0.322 0.000 2.319 372 M HA -0.064 4.425 4.480 0.015 0.000 0.265 372 M C 2.393 178.376 176.300 -0.528 0.000 1.068 372 M CA 1.476 56.397 55.300 -0.631 0.000 1.118 372 M CB -1.493 30.291 32.600 -1.361 0.000 1.395 372 M HN 0.463 nan 8.290 nan 0.000 0.435 373 A N -0.708 121.958 122.820 -0.257 0.000 1.873 373 A HA -0.152 4.178 4.320 0.015 0.000 0.215 373 A C 2.396 179.996 177.584 0.026 0.000 1.186 373 A CA 2.336 54.378 52.037 0.009 0.000 0.616 373 A CB -1.134 17.911 19.000 0.075 0.000 0.823 373 A HN 0.423 nan 8.150 nan 0.000 0.442 374 T N -1.011 113.543 114.554 0.000 0.000 2.821 374 T HA -0.115 4.244 4.350 0.015 0.000 0.267 374 T C 1.911 176.637 174.700 0.043 0.000 1.046 374 T CA 1.785 63.913 62.100 0.048 0.000 1.139 374 T CB -0.215 68.676 68.868 0.038 0.000 0.871 374 T HN 0.595 nan 8.240 nan 0.000 0.454 375 E N 0.428 120.613 120.200 -0.025 0.000 2.204 375 E HA -0.066 4.293 4.350 0.015 0.000 0.194 375 E C 2.105 178.713 176.600 0.013 0.000 0.989 375 E CA 1.475 57.858 56.400 -0.029 0.000 0.824 375 E CB -0.592 29.057 29.700 -0.084 0.000 0.756 375 E HN 0.396 nan 8.360 nan 0.000 0.477 376 T N 0.750 115.325 114.554 0.036 0.000 2.777 376 T HA -0.053 4.307 4.350 0.015 0.000 0.266 376 T C 1.726 176.513 174.700 0.144 0.000 1.040 376 T CA 1.188 63.354 62.100 0.111 0.000 1.141 376 T CB -0.161 68.825 68.868 0.196 0.000 0.868 376 T HN 0.144 nan 8.240 nan 0.000 0.444 377 L N 0.387 121.718 121.223 0.181 0.000 2.056 377 L HA -0.049 4.300 4.340 0.015 0.000 0.207 377 L C 2.744 179.760 176.870 0.243 0.000 1.078 377 L CA 0.978 56.003 54.840 0.309 0.000 0.749 377 L CB -0.416 41.873 42.059 0.384 0.000 0.901 377 L HN 0.076 nan 8.230 nan 0.000 0.433 378 K N 0.487 120.973 120.400 0.145 0.000 2.097 378 K HA -0.132 4.197 4.320 0.015 0.000 0.206 378 K C 2.117 178.717 176.600 0.001 0.000 1.049 378 K CA 1.185 57.502 56.287 0.049 0.000 0.933 378 K CB -0.296 32.198 32.500 -0.010 0.000 0.717 378 K HN 0.313 nan 8.250 nan 0.000 0.442 379 R N 0.214 120.724 120.500 0.016 0.000 2.127 379 R HA -0.091 4.258 4.340 0.015 0.000 0.238 379 R C 2.256 178.539 176.300 -0.027 0.000 1.134 379 R CA 1.302 57.395 56.100 -0.010 0.000 0.975 379 R CB -0.248 30.060 30.300 0.012 0.000 0.865 379 R HN 0.171 nan 8.270 nan 0.000 0.447 380 A N 0.102 122.930 122.820 0.013 0.000 1.855 380 A HA -0.161 4.168 4.320 0.015 0.000 0.213 380 A C 1.926 179.429 177.584 -0.136 0.000 1.195 380 A CA 0.782 52.823 52.037 0.007 0.000 0.610 380 A CB -0.700 18.404 19.000 0.173 0.000 0.837 380 A HN 0.395 nan 8.150 nan 0.000 0.444 381 Y N 0.896 120.919 120.300 -0.462 0.000 2.224 381 Y HA -0.160 4.397 4.550 0.011 0.000 0.289 381 Y C 2.349 178.027 175.900 -0.370 0.000 1.146 381 Y CA 1.868 59.540 58.100 -0.713 0.000 1.182 381 Y CB -0.205 37.661 38.460 -0.991 0.000 0.983 381 Y HN 0.225 nan 8.280 nan 0.000 0.524 382 R N -0.362 119.913 120.500 -0.374 0.000 2.235 382 R HA -0.016 4.333 4.340 0.015 0.000 0.213 382 R C 0.406 176.518 176.300 -0.313 0.000 1.059 382 R CA 0.914 56.794 56.100 -0.366 0.000 0.997 382 R CB -0.535 29.650 30.300 -0.193 0.000 0.884 382 R HN 0.162 nan 8.270 nan 0.000 0.462 383 T N 1.709 116.107 114.554 -0.261 0.000 2.853 383 T HA -0.042 4.317 4.350 0.015 0.000 0.298 383 T C -0.138 174.431 174.700 -0.219 0.000 0.978 383 T CA 0.007 61.988 62.100 -0.197 0.000 1.152 383 T CB 0.823 69.603 68.868 -0.147 0.000 0.914 383 T HN 0.000 nan 8.240 nan 0.000 0.539 384 D N 3.377 123.670 120.400 -0.178 0.000 2.374 384 D HA 0.102 4.751 4.640 0.015 0.000 0.240 384 D C 1.101 177.325 176.300 -0.127 0.000 1.229 384 D CA -0.713 53.191 54.000 -0.159 0.000 0.895 384 D CB 0.373 41.096 40.800 -0.128 0.000 1.046 384 D HN 0.343 nan 8.370 nan 0.000 0.498 385 V N 1.656 121.492 119.914 -0.129 0.000 3.577 385 V HA 0.127 4.256 4.120 0.015 0.000 0.294 385 V C 1.663 177.719 176.094 -0.064 0.000 1.317 385 V CA 0.073 62.313 62.300 -0.099 0.000 1.169 385 V CB -0.011 31.746 31.823 -0.110 0.000 1.011 385 V HN 0.279 nan 8.190 nan 0.000 0.426 386 E N 2.571 122.734 120.200 -0.062 0.000 2.130 386 E HA -0.108 4.251 4.350 0.015 0.000 0.196 386 E C -0.177 176.425 176.600 0.004 0.000 0.998 386 E CA 2.254 58.632 56.400 -0.036 0.000 0.806 386 E CB -1.415 28.260 29.700 -0.041 0.000 0.738 386 E HN 0.513 nan 8.360 nan 0.000 0.459 387 P HA -0.093 nan 4.420 nan 0.000 0.217 387 P C 1.233 178.659 177.300 0.210 0.000 1.150 387 P CA 1.228 64.396 63.100 0.113 0.000 0.832 387 P CB -0.014 31.753 31.700 0.112 0.000 0.787 388 I N -1.408 119.254 120.570 0.154 0.000 2.252 388 I HA -0.206 3.973 4.170 0.015 0.000 0.245 388 I C 2.200 178.374 176.117 0.094 0.000 1.102 388 I CA 1.257 62.672 61.300 0.192 0.000 1.385 388 I CB -0.574 37.468 38.000 0.070 0.000 1.064 388 I HN -0.104 nan 8.210 nan 0.000 0.414 389 L N 0.461 121.705 121.223 0.034 0.000 2.046 389 L HA -0.187 4.163 4.340 0.015 0.000 0.208 389 L C 2.860 179.736 176.870 0.009 0.000 1.077 389 L CA 1.388 56.233 54.840 0.007 0.000 0.747 389 L CB -0.863 41.183 42.059 -0.022 0.000 0.896 389 L HN 0.232 nan 8.230 nan 0.000 0.432 390 A N 0.046 122.873 122.820 0.011 0.000 1.898 390 A HA -0.231 4.099 4.320 0.015 0.000 0.216 390 A C 2.207 179.775 177.584 -0.027 0.000 1.181 390 A CA 1.783 53.818 52.037 -0.004 0.000 0.620 390 A CB -0.415 18.585 19.000 0.001 0.000 0.819 390 A HN 0.384 nan 8.150 nan 0.000 0.442 391 E N 0.418 120.591 120.200 -0.046 0.000 2.072 391 E HA -0.041 4.318 4.350 0.015 0.000 0.191 391 E C 1.995 178.536 176.600 -0.098 0.000 0.985 391 E CA 1.560 57.866 56.400 -0.157 0.000 0.801 391 E CB -0.505 28.944 29.700 -0.419 0.000 0.750 391 E HN 0.441 nan 8.360 nan 0.000 0.452 392 A N 0.979 123.780 122.820 -0.032 0.000 1.883 392 A HA -0.237 4.093 4.320 0.015 0.000 0.217 392 A C 2.268 179.853 177.584 0.003 0.000 1.186 392 A CA 1.894 53.930 52.037 -0.002 0.000 0.624 392 A CB -0.564 18.452 19.000 0.027 0.000 0.822 392 A HN 0.236 nan 8.150 nan 0.000 0.444 393 R N -1.204 119.298 120.500 0.002 0.000 2.073 393 R HA -0.127 4.222 4.340 0.015 0.000 0.234 393 R C 2.589 178.888 176.300 -0.001 0.000 1.134 393 R CA 1.539 57.645 56.100 0.009 0.000 0.952 393 R CB -0.373 29.930 30.300 0.005 0.000 0.850 393 R HN 0.574 nan 8.270 nan 0.000 0.433 394 R N 1.143 121.629 120.500 -0.023 0.000 2.083 394 R HA -0.144 4.205 4.340 0.015 0.000 0.237 394 R C 2.157 178.440 176.300 -0.028 0.000 1.137 394 R CA 1.672 57.753 56.100 -0.031 0.000 0.951 394 R CB -0.075 30.190 30.300 -0.058 0.000 0.851 394 R HN 0.165 nan 8.270 nan 0.000 0.434 395 R N -0.577 119.899 120.500 -0.040 0.000 2.193 395 R HA -0.059 4.290 4.340 0.015 0.000 0.229 395 R C 1.480 177.781 176.300 0.000 0.000 1.110 395 R CA 1.617 57.700 56.100 -0.029 0.000 0.988 395 R CB -0.008 30.267 30.300 -0.042 0.000 0.871 395 R HN 0.397 nan 8.270 nan 0.000 0.458 396 T N -3.827 110.735 114.554 0.014 0.000 3.176 396 T HA 0.315 4.674 4.350 0.015 0.000 0.263 396 T C 1.083 175.806 174.700 0.040 0.000 1.021 396 T CA 0.216 62.337 62.100 0.035 0.000 0.905 396 T CB 1.151 70.053 68.868 0.056 0.000 1.057 396 T HN 0.321 nan 8.240 nan 0.000 0.558 397 G N 0.057 108.878 108.800 0.035 0.000 2.157 397 G HA2 -0.052 3.917 3.960 0.015 0.000 0.239 397 G HA3 -0.052 3.917 3.960 0.015 0.000 0.239 397 G C 0.461 175.393 174.900 0.054 0.000 0.982 397 G CA -0.262 44.871 45.100 0.055 0.000 0.650 397 G HN 1.004 nan 8.290 nan 0.000 0.527 398 G N -0.432 108.388 108.800 0.033 0.000 2.531 398 G HA2 0.829 4.798 3.960 0.015 0.000 0.281 398 G HA3 0.829 4.798 3.960 0.015 0.000 0.281 398 G C 0.168 175.079 174.900 0.017 0.000 1.382 398 G CA 0.206 45.321 45.100 0.026 0.000 1.045 398 G HN 1.517 nan 8.290 nan 0.000 0.533 399 A N -1.338 121.490 122.820 0.013 0.000 2.317 399 A HA 0.572 4.901 4.320 0.015 0.000 0.327 399 A C 1.137 178.722 177.584 0.001 0.000 1.178 399 A CA -0.505 51.537 52.037 0.009 0.000 0.817 399 A CB 1.677 20.687 19.000 0.017 0.000 1.189 399 A HN 0.668 nan 8.150 nan 0.000 0.489 400 V N 1.210 121.122 119.914 -0.004 0.000 2.287 400 V HA -0.118 4.011 4.120 0.015 0.000 0.248 400 V C 0.821 176.913 176.094 -0.004 0.000 1.053 400 V CA 2.447 64.742 62.300 -0.008 0.000 1.027 400 V CB -0.290 31.526 31.823 -0.011 0.000 0.646 400 V HN 0.887 nan 8.190 nan 0.000 0.447 401 D N -1.514 118.887 120.400 0.002 0.000 2.408 401 D HA 0.242 4.891 4.640 0.015 0.000 0.261 401 D C -1.956 174.352 176.300 0.014 0.000 1.190 401 D CA -2.048 51.955 54.000 0.005 0.000 0.910 401 D CB 1.945 42.749 40.800 0.007 0.000 1.097 401 D HN 0.055 nan 8.370 nan 0.000 0.522 402 P HA -0.179 nan 4.420 nan 0.000 0.215 402 P C 1.649 178.972 177.300 0.039 0.000 1.163 402 P CA 0.728 63.834 63.100 0.009 0.000 0.894 402 P CB 0.494 32.181 31.700 -0.023 0.000 0.791 403 V N -0.306 119.624 119.914 0.027 0.000 2.427 403 V HA -0.229 3.900 4.120 0.015 0.000 0.248 403 V C 2.435 178.603 176.094 0.123 0.000 1.051 403 V CA 2.108 64.452 62.300 0.073 0.000 1.048 403 V CB -1.719 30.123 31.823 0.032 0.000 0.666 403 V HN 0.104 nan 8.190 nan 0.000 0.456 404 A N -0.200 122.662 122.820 0.070 0.000 1.902 404 A HA -0.215 4.114 4.320 0.015 0.000 0.217 404 A C 2.402 180.023 177.584 0.061 0.000 1.181 404 A CA 2.490 54.560 52.037 0.056 0.000 0.623 404 A CB -0.910 18.108 19.000 0.031 0.000 0.818 404 A HN 0.495 nan 8.150 nan 0.000 0.443 405 T N -1.631 112.962 114.554 0.066 0.000 2.821 405 T HA -0.129 4.230 4.350 0.015 0.000 0.267 405 T C 1.779 176.530 174.700 0.086 0.000 1.046 405 T CA 1.506 63.642 62.100 0.059 0.000 1.139 405 T CB -0.410 68.489 68.868 0.051 0.000 0.871 405 T HN 0.573 nan 8.240 nan 0.000 0.454 406 Y N 2.301 122.597 120.300 -0.007 0.000 2.165 406 Y HA -0.138 4.422 4.550 0.016 0.000 0.286 406 Y C 2.413 178.333 175.900 0.033 0.000 1.155 406 Y CA 1.311 59.410 58.100 -0.003 0.000 1.164 406 Y CB -0.170 38.274 38.460 -0.026 0.000 0.978 406 Y HN 0.006 nan 8.280 nan 0.000 0.513 407 R N -0.246 120.257 120.500 0.005 0.000 2.115 407 R HA -0.037 4.312 4.340 0.015 0.000 0.226 407 R C 2.449 178.701 176.300 -0.080 0.000 1.100 407 R CA 0.913 56.964 56.100 -0.082 0.000 0.980 407 R CB -0.498 29.822 30.300 0.033 0.000 0.875 407 R HN 0.423 nan 8.270 nan 0.000 0.445 408 A N 1.031 123.831 122.820 -0.034 0.000 2.015 408 A HA -0.136 4.193 4.320 0.015 0.000 0.219 408 A C 2.149 179.710 177.584 -0.038 0.000 1.163 408 A CA 1.626 53.648 52.037 -0.026 0.000 0.646 408 A CB -0.339 18.658 19.000 -0.005 0.000 0.806 408 A HN 0.400 nan 8.150 nan 0.000 0.448 409 S N -1.396 114.272 115.700 -0.053 0.000 2.461 409 S HA 0.284 4.763 4.470 0.015 0.000 0.228 409 S C 1.560 176.129 174.600 -0.051 0.000 1.005 409 S CA 1.206 59.386 58.200 -0.034 0.000 0.942 409 S CB -0.646 62.553 63.200 -0.003 0.000 0.776 409 S HN 1.922 nan 8.310 nan 0.000 0.514 410 G N 0.417 109.148 108.800 -0.115 0.000 2.179 410 G HA2 -0.386 3.583 3.960 0.015 0.000 0.257 410 G HA3 -0.386 3.583 3.960 0.015 0.000 0.257 410 G C 0.212 175.046 174.900 -0.111 0.000 1.010 410 G CA 0.500 45.533 45.100 -0.111 0.000 0.736 410 G HN 0.630 nan 8.290 nan 0.000 0.513 411 Y N 0.796 120.922 120.300 -0.291 0.000 2.114 411 Y HA -0.207 4.353 4.550 0.016 0.000 0.282 411 Y C 2.812 178.633 175.900 -0.133 0.000 1.165 411 Y CA 2.811 60.790 58.100 -0.201 0.000 1.148 411 Y CB -0.180 38.155 38.460 -0.209 0.000 0.972 411 Y HN 0.334 nan 8.280 nan 0.000 0.504 412 R N 0.955 121.404 120.500 -0.085 0.000 2.083 412 R HA -0.169 4.181 4.340 0.015 0.000 0.237 412 R C 2.272 178.521 176.300 -0.085 0.000 1.137 412 R CA 1.876 57.972 56.100 -0.005 0.000 0.951 412 R CB -1.274 29.070 30.300 0.074 0.000 0.851 412 R HN 0.428 nan 8.270 nan 0.000 0.434 413 A N 0.777 123.542 122.820 -0.092 0.000 1.933 413 A HA -0.170 4.159 4.320 0.015 0.000 0.218 413 A C 2.278 179.798 177.584 -0.106 0.000 1.175 413 A CA 1.625 53.616 52.037 -0.076 0.000 0.628 413 A CB -0.661 18.302 19.000 -0.062 0.000 0.814 413 A HN 0.456 nan 8.150 nan 0.000 0.444 414 R N 0.271 120.674 120.500 -0.162 0.000 2.070 414 R HA -0.132 4.217 4.340 0.015 0.000 0.233 414 R C 2.029 178.204 176.300 -0.208 0.000 1.137 414 R CA 2.382 58.372 56.100 -0.184 0.000 0.945 414 R CB -0.632 29.529 30.300 -0.231 0.000 0.845 414 R HN 0.499 nan 8.270 nan 0.000 0.430 415 V N -1.468 118.254 119.914 -0.319 0.000 2.809 415 V HA 0.058 4.187 4.120 0.015 0.000 0.256 415 V C 2.333 178.363 176.094 -0.107 0.000 1.080 415 V CA 1.447 63.605 62.300 -0.236 0.000 1.102 415 V CB -0.879 30.767 31.823 -0.296 0.000 0.705 415 V HN 0.389 nan 8.190 nan 0.000 0.475 416 A N 0.724 123.492 122.820 -0.087 0.000 1.969 416 A HA 0.179 4.508 4.320 0.015 0.000 0.218 416 A C 2.395 179.960 177.584 -0.032 0.000 1.169 416 A CA 1.958 53.972 52.037 -0.037 0.000 0.635 416 A CB -0.761 18.225 19.000 -0.024 0.000 0.810 416 A HN 0.902 nan 8.150 nan 0.000 0.445 417 A N -0.306 122.486 122.820 -0.047 0.000 2.021 417 A HA 0.020 4.349 4.320 0.015 0.000 0.216 417 A C 1.781 179.347 177.584 -0.031 0.000 1.163 417 A CA 1.155 53.171 52.037 -0.035 0.000 0.676 417 A CB -0.250 18.726 19.000 -0.039 0.000 0.818 417 A HN 0.607 nan 8.150 nan 0.000 0.453 418 E N -0.384 119.790 120.200 -0.042 0.000 2.318 418 E HA 0.022 4.381 4.350 0.015 0.000 0.193 418 E C 0.306 176.899 176.600 -0.013 0.000 0.998 418 E CA 0.201 56.583 56.400 -0.030 0.000 0.859 418 E CB 0.163 29.838 29.700 -0.042 0.000 0.812 418 E HN 0.478 nan 8.360 nan 0.000 0.492 419 R N 1.121 121.614 120.500 -0.012 0.000 2.732 419 R HA 0.361 4.710 4.340 0.015 0.000 0.278 419 R C -2.548 173.758 176.300 0.009 0.000 0.976 419 R CA -2.142 53.962 56.100 0.006 0.000 0.963 419 R CB 0.738 31.046 30.300 0.013 0.000 1.150 419 R HN -0.135 nan 8.270 nan 0.000 0.478 420 P HA 0.004 nan 4.420 nan 0.000 0.270 420 P C -0.758 176.553 177.300 0.019 0.000 1.227 420 P CA 0.021 63.131 63.100 0.016 0.000 0.788 420 P CB 0.550 32.262 31.700 0.020 0.000 0.926 421 A N 0.000 122.831 122.820 0.019 0.000 2.254 421 A HA 0.000 4.329 4.320 0.015 0.000 0.244 421 A CA 0.000 52.050 52.037 0.022 0.000 0.836 421 A CB 0.000 19.013 19.000 0.021 0.000 0.831 421 A HN 0.000 nan 8.150 nan 0.000 0.486