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 3g0t_1_B DATA FIRST_RESID 2 DATA SEQUENCE NFPIDEKLIR EKQNELHIKD LGXASIRDLV ALVTNLEKAT GTKFCRXEXG DATA SEQUENCE VPGLPAPQIG IETEIQKLRE GVASIYPNLD GLPELKQEAS RFAKLFVNID DATA SEQUENCE IPARACVPTV GSXQGCFVSF LVANRTHKNR EYGTLFIDPG FNLNKLQCRI DATA SEQUENCE LGQKFESFDL FEYRGEKLRE KLESYLQTGQ FCSIIYSNPN NPTWQCXTDE DATA SEQUENCE ELRIIGELAT KHDVIVIEDL AYFGXDFRKD YSHPGEPLYQ PSVANYTDNY DATA SEQUENCE ILALSSSXAF SYAGQRIGVL XISGKLYERE YPDLEESFGR LRFGEALSSS DATA SEQUENCE ALYALSSGAT HSAQWGXAAX LKACNDGEYN FRDSVIEYGR KARIXKKXFL DATA SEQUENCE DNGFNIVYDK DGNEPLADGF YFTVGYKGXD SSKLIEKFVR YGXCAITLKT DATA SEQUENCE TGSKRNEAXR ICTSLLPESQ FPDLEKRLQX LNAEG 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.028 175.510 -0.804 0.000 1.280 2 N CA 0.000 52.725 53.050 -0.541 0.000 0.885 2 N CB 0.000 38.384 38.487 -0.172 0.000 1.341 3 F N -0.053 119.869 119.950 -0.047 0.000 2.546 3 F HA 0.714 5.239 4.527 -0.003 0.000 0.320 3 F C -1.763 173.988 175.800 -0.081 0.000 1.076 3 F CA -1.258 56.676 58.000 -0.110 0.000 0.928 3 F CB 1.276 40.239 39.000 -0.061 0.000 1.189 3 F HN 0.306 nan 8.300 nan 0.000 0.465 4 P HA 0.359 nan 4.420 nan 0.000 0.277 4 P C -0.468 176.727 177.300 -0.176 0.000 1.240 4 P CA -0.248 62.651 63.100 -0.335 0.000 0.798 4 P CB 1.112 32.482 31.700 -0.550 0.000 0.979 5 I N 0.940 121.431 120.570 -0.132 0.000 2.634 5 I HA -0.030 4.138 4.170 -0.003 0.000 0.284 5 I C 1.036 177.118 176.117 -0.059 0.000 1.124 5 I CA -0.084 61.169 61.300 -0.078 0.000 1.417 5 I CB -0.069 37.950 38.000 0.032 0.000 1.396 5 I HN 0.439 nan 8.210 nan 0.000 0.571 6 D N 4.884 125.256 120.400 -0.046 0.000 2.581 6 D HA 0.006 4.644 4.640 -0.003 0.000 0.238 6 D C 1.299 177.593 176.300 -0.010 0.000 1.145 6 D CA 0.908 54.891 54.000 -0.028 0.000 0.866 6 D CB 1.010 41.796 40.800 -0.024 0.000 1.151 6 D HN 0.663 nan 8.370 nan 0.000 0.500 7 E N 4.290 124.486 120.200 -0.007 0.000 2.118 7 E HA -0.270 4.078 4.350 -0.003 0.000 0.195 7 E C 1.796 178.402 176.600 0.010 0.000 0.992 7 E CA 1.805 58.209 56.400 0.006 0.000 0.804 7 E CB -0.582 29.124 29.700 0.009 0.000 0.741 7 E HN 0.685 nan 8.360 nan 0.000 0.458 8 K N -0.514 119.889 120.400 0.005 0.000 2.025 8 K HA -0.088 4.231 4.320 -0.003 0.000 0.207 8 K C 2.308 178.911 176.600 0.005 0.000 1.049 8 K CA 1.441 57.731 56.287 0.005 0.000 0.933 8 K CB -0.298 32.203 32.500 0.001 0.000 0.714 8 K HN 0.318 nan 8.250 nan 0.000 0.438 9 L N 1.863 123.088 121.223 0.003 0.000 2.012 9 L HA -0.157 4.181 4.340 -0.003 0.000 0.210 9 L C 2.035 178.911 176.870 0.011 0.000 1.073 9 L CA 1.599 56.441 54.840 0.004 0.000 0.748 9 L CB -0.349 41.712 42.059 0.004 0.000 0.891 9 L HN 0.263 nan 8.230 nan 0.000 0.431 10 I N -0.854 119.730 120.570 0.023 0.000 2.179 10 I HA -0.315 3.853 4.170 -0.003 0.000 0.242 10 I C 2.672 178.802 176.117 0.021 0.000 1.088 10 I CA 1.310 62.631 61.300 0.034 0.000 1.357 10 I CB -0.366 37.667 38.000 0.055 0.000 1.051 10 I HN 0.244 nan 8.210 nan 0.000 0.409 11 R N 0.600 121.110 120.500 0.018 0.000 2.103 11 R HA -0.216 4.122 4.340 -0.003 0.000 0.242 11 R C 2.204 178.505 176.300 0.002 0.000 1.142 11 R CA 1.727 57.835 56.100 0.013 0.000 0.960 11 R CB -0.345 29.964 30.300 0.013 0.000 0.858 11 R HN 0.485 nan 8.270 nan 0.000 0.439 12 E N 0.219 120.418 120.200 -0.002 0.000 2.051 12 E HA -0.163 4.186 4.350 -0.003 0.000 0.192 12 E C 1.975 178.560 176.600 -0.025 0.000 0.991 12 E CA 0.941 57.334 56.400 -0.012 0.000 0.799 12 E CB 0.117 29.811 29.700 -0.010 0.000 0.748 12 E HN 0.124 nan 8.360 nan 0.000 0.449 13 K N 0.871 121.257 120.400 -0.022 0.000 2.097 13 K HA -0.134 4.184 4.320 -0.003 0.000 0.206 13 K C 2.092 178.666 176.600 -0.044 0.000 1.049 13 K CA 1.087 57.352 56.287 -0.036 0.000 0.933 13 K CB -0.266 32.217 32.500 -0.029 0.000 0.717 13 K HN 0.264 nan 8.250 nan 0.000 0.442 14 Q N 0.601 120.386 119.800 -0.025 0.000 2.084 14 Q HA -0.108 4.230 4.340 -0.003 0.000 0.202 14 Q C 1.790 177.764 176.000 -0.044 0.000 0.978 14 Q CA 1.096 56.885 55.803 -0.023 0.000 0.844 14 Q CB -0.162 28.578 28.738 0.003 0.000 0.898 14 Q HN 0.301 nan 8.270 nan 0.000 0.426 15 N N 1.061 119.737 118.700 -0.039 0.000 2.104 15 N HA -0.165 4.574 4.740 -0.003 0.000 0.190 15 N C 1.447 176.861 175.510 -0.160 0.000 1.024 15 N CA 1.200 54.222 53.050 -0.046 0.000 0.853 15 N CB -0.178 38.300 38.487 -0.015 0.000 1.008 15 N HN 0.339 nan 8.380 nan 0.000 0.424 16 E N 0.220 120.323 120.200 -0.161 0.000 2.153 16 E HA -0.074 4.274 4.350 -0.003 0.000 0.194 16 E C 1.311 177.672 176.600 -0.398 0.000 0.988 16 E CA 0.638 56.896 56.400 -0.237 0.000 0.811 16 E CB -0.060 29.561 29.700 -0.131 0.000 0.746 16 E HN 0.332 nan 8.360 nan 0.000 0.466 17 L N 0.073 121.127 121.223 -0.281 0.000 2.592 17 L HA 0.081 4.419 4.340 -0.003 0.000 0.227 17 L C -0.137 176.632 176.870 -0.167 0.000 1.127 17 L CA -0.097 54.611 54.840 -0.221 0.000 0.884 17 L CB -0.148 41.857 42.059 -0.089 0.000 1.065 17 L HN 0.229 nan 8.230 nan 0.000 0.457 18 H N -1.283 117.787 119.070 -0.001 0.000 2.862 18 H HA -0.132 4.422 4.556 -0.003 0.000 0.290 18 H C 0.272 175.601 175.328 0.001 0.000 1.211 18 H CA 0.513 56.561 56.048 -0.000 0.000 1.140 18 H CB -2.108 27.654 29.762 -0.001 0.000 1.341 18 H HN 0.308 nan 8.280 nan 0.000 0.392 19 I N 0.860 121.466 120.570 0.060 0.000 2.379 19 I HA -0.024 4.144 4.170 -0.003 0.000 0.290 19 I C 1.397 177.539 176.117 0.041 0.000 1.063 19 I CA 0.127 61.452 61.300 0.043 0.000 1.351 19 I CB 1.185 39.196 38.000 0.019 0.000 1.410 19 I HN -0.064 nan 8.210 nan 0.000 0.505 20 K N 2.391 122.815 120.400 0.039 0.000 2.244 20 K HA 0.047 4.366 4.320 -0.003 0.000 0.200 20 K C 0.165 176.780 176.600 0.024 0.000 1.052 20 K CA 0.413 56.719 56.287 0.032 0.000 0.980 20 K CB -0.010 32.507 32.500 0.029 0.000 0.838 20 K HN 0.711 nan 8.250 nan 0.000 0.481 21 D N 0.032 120.444 120.400 0.020 0.000 2.473 21 D HA 0.175 4.813 4.640 -0.003 0.000 0.253 21 D C 0.406 176.713 176.300 0.013 0.000 1.233 21 D CA -0.513 53.497 54.000 0.016 0.000 0.908 21 D CB 1.404 42.211 40.800 0.011 0.000 1.170 21 D HN -0.090 nan 8.370 nan 0.000 0.558 22 L N 3.614 124.847 121.223 0.016 0.000 2.191 22 L HA 0.197 4.535 4.340 -0.003 0.000 0.212 22 L C 1.297 178.168 176.870 0.001 0.000 1.103 22 L CA 1.583 56.431 54.840 0.014 0.000 0.769 22 L CB -0.620 41.455 42.059 0.026 0.000 0.908 22 L HN 0.483 nan 8.230 nan 0.000 0.438 26 S N 0.816 116.512 115.700 -0.007 0.000 2.589 26 S HA 0.359 4.828 4.470 -0.003 0.000 0.265 26 S C 1.188 175.782 174.600 -0.010 0.000 1.342 26 S CA 0.360 58.552 58.200 -0.013 0.000 1.005 26 S CB 0.452 63.647 63.200 -0.008 0.000 0.909 26 S HN 1.704 nan 8.310 nan 0.000 0.555 27 I N 1.712 122.275 120.570 -0.013 0.000 2.226 27 I HA -0.185 3.983 4.170 -0.003 0.000 0.245 27 I C 2.688 178.807 176.117 0.003 0.000 1.100 27 I CA 1.649 62.947 61.300 -0.003 0.000 1.374 27 I CB -0.525 37.477 38.000 0.002 0.000 1.057 27 I HN 0.891 nan 8.210 nan 0.000 0.413 28 R N -0.245 120.256 120.500 0.002 0.000 2.092 28 R HA -0.135 4.203 4.340 -0.003 0.000 0.231 28 R C 1.626 177.924 176.300 -0.003 0.000 1.119 28 R CA 1.711 57.812 56.100 0.003 0.000 0.970 28 R CB -1.083 29.220 30.300 0.005 0.000 0.864 28 R HN 0.270 nan 8.270 nan 0.000 0.440 29 D N 1.223 121.622 120.400 -0.002 0.000 2.144 29 D HA -0.122 4.516 4.640 -0.003 0.000 0.200 29 D C 1.926 178.219 176.300 -0.011 0.000 0.978 29 D CA 0.860 54.856 54.000 -0.006 0.000 0.833 29 D CB -0.154 40.647 40.800 0.002 0.000 0.961 29 D HN 0.166 nan 8.370 nan 0.000 0.470 30 L N 0.525 121.745 121.223 -0.006 0.000 2.056 30 L HA -0.117 4.222 4.340 -0.003 0.000 0.207 30 L C 2.178 179.039 176.870 -0.014 0.000 1.078 30 L CA 1.271 56.110 54.840 -0.003 0.000 0.749 30 L CB -0.422 41.642 42.059 0.007 0.000 0.901 30 L HN -0.145 nan 8.230 nan 0.000 0.433 31 V N 0.154 120.061 119.914 -0.011 0.000 2.343 31 V HA -0.282 3.836 4.120 -0.003 0.000 0.247 31 V C 2.811 178.877 176.094 -0.047 0.000 1.051 31 V CA 1.621 63.908 62.300 -0.021 0.000 1.036 31 V CB -1.285 30.537 31.823 -0.002 0.000 0.654 31 V HN 0.617 nan 8.190 nan 0.000 0.451 32 A N -0.184 122.613 122.820 -0.038 0.000 1.902 32 A HA -0.205 4.113 4.320 -0.003 0.000 0.217 32 A C 2.161 179.702 177.584 -0.072 0.000 1.181 32 A CA 2.103 54.111 52.037 -0.048 0.000 0.623 32 A CB -0.583 18.396 19.000 -0.035 0.000 0.818 32 A HN 0.462 nan 8.150 nan 0.000 0.443 33 L N 0.001 121.183 121.223 -0.067 0.000 1.989 33 L HA -0.131 4.207 4.340 -0.003 0.000 0.211 33 L C 2.380 179.159 176.870 -0.152 0.000 1.071 33 L CA 2.174 56.967 54.840 -0.079 0.000 0.749 33 L CB -0.661 41.373 42.059 -0.042 0.000 0.890 33 L HN 0.147 nan 8.230 nan 0.000 0.431 34 V N -0.690 119.101 119.914 -0.206 0.000 2.343 34 V HA -0.288 3.830 4.120 -0.003 0.000 0.247 34 V C 2.497 178.317 176.094 -0.456 0.000 1.051 34 V CA 2.185 64.202 62.300 -0.472 0.000 1.036 34 V CB -0.992 30.604 31.823 -0.378 0.000 0.654 34 V HN 0.568 nan 8.190 nan 0.000 0.451 35 T N 0.440 114.852 114.554 -0.237 0.000 2.746 35 T HA -0.172 4.176 4.350 -0.003 0.000 0.267 35 T C 1.826 176.443 174.700 -0.138 0.000 1.039 35 T CA 1.708 63.713 62.100 -0.158 0.000 1.142 35 T CB -0.372 68.445 68.868 -0.086 0.000 0.866 35 T HN 0.445 nan 8.240 nan 0.000 0.444 36 N N 1.196 119.822 118.700 -0.124 0.000 2.188 36 N HA 0.044 4.783 4.740 -0.003 0.000 0.184 36 N C 1.851 177.306 175.510 -0.092 0.000 1.018 36 N CA 0.763 53.760 53.050 -0.089 0.000 0.858 36 N CB -0.523 37.922 38.487 -0.072 0.000 0.989 36 N HN 0.343 nan 8.380 nan 0.000 0.426 37 L N 1.161 122.296 121.223 -0.147 0.000 2.093 37 L HA -0.095 4.243 4.340 -0.003 0.000 0.208 37 L C 2.177 179.011 176.870 -0.060 0.000 1.085 37 L CA 1.030 55.809 54.840 -0.101 0.000 0.755 37 L CB -0.310 41.678 42.059 -0.118 0.000 0.904 37 L HN 0.175 nan 8.230 nan 0.000 0.435 38 E N -0.226 119.872 120.200 -0.169 0.000 2.038 38 E HA -0.278 4.070 4.350 -0.003 0.000 0.195 38 E C 2.381 178.988 176.600 0.011 0.000 1.000 38 E CA 1.750 58.139 56.400 -0.017 0.000 0.803 38 E CB -0.061 29.606 29.700 -0.055 0.000 0.750 38 E HN 0.151 nan 8.360 nan 0.000 0.448 39 K N 0.543 120.928 120.400 -0.024 0.000 2.032 39 K HA -0.115 4.203 4.320 -0.003 0.000 0.209 39 K C 2.074 178.671 176.600 -0.006 0.000 1.048 39 K CA 1.213 57.493 56.287 -0.011 0.000 0.927 39 K CB -0.604 31.884 32.500 -0.022 0.000 0.712 39 K HN 0.301 nan 8.250 nan 0.000 0.441 40 A N 0.194 123.008 122.820 -0.010 0.000 1.969 40 A HA -0.084 4.234 4.320 -0.003 0.000 0.218 40 A C 2.287 179.870 177.584 -0.001 0.000 1.169 40 A CA 2.228 54.261 52.037 -0.007 0.000 0.635 40 A CB -0.802 18.192 19.000 -0.009 0.000 0.810 40 A HN 0.764 nan 8.150 nan 0.000 0.445 41 T N -5.225 109.338 114.554 0.015 0.000 3.022 41 T HA 0.407 4.755 4.350 -0.003 0.000 0.250 41 T C 1.370 176.067 174.700 -0.004 0.000 1.060 41 T CA 1.066 63.166 62.100 0.001 0.000 1.013 41 T CB 0.131 69.013 68.868 0.024 0.000 0.982 41 T HN 1.638 nan 8.240 nan 0.000 0.508 42 G N 2.129 110.941 108.800 0.020 0.000 2.179 42 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.257 42 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.257 42 G C 0.210 175.138 174.900 0.047 0.000 1.010 42 G CA 0.640 45.754 45.100 0.023 0.000 0.736 42 G HN 1.184 nan 8.290 nan 0.000 0.513 43 T N -2.985 111.628 114.554 0.098 0.000 2.952 43 T HA 0.716 5.064 4.350 -0.003 0.000 0.286 43 T C -0.271 174.581 174.700 0.253 0.000 1.024 43 T CA -0.487 61.711 62.100 0.165 0.000 1.029 43 T CB 2.482 71.464 68.868 0.190 0.000 1.094 43 T HN 0.459 nan 8.240 nan 0.000 0.515 44 K N 1.258 121.814 120.400 0.260 0.000 2.339 44 K HA 0.525 4.843 4.320 -0.003 0.000 0.264 44 K C -1.300 175.514 176.600 0.356 0.000 0.986 44 K CA -0.914 55.530 56.287 0.261 0.000 0.866 44 K CB 0.059 32.655 32.500 0.161 0.000 1.103 44 K HN 0.468 nan 8.250 nan 0.000 0.441 45 F N 2.358 122.371 119.950 0.104 0.000 2.444 45 F HA 0.167 4.692 4.527 -0.003 0.000 0.331 45 F C 0.501 176.334 175.800 0.055 0.000 1.167 45 F CA -0.866 57.186 58.000 0.087 0.000 1.262 45 F CB 0.593 39.644 39.000 0.086 0.000 1.196 45 F HN 0.429 nan 8.300 nan 0.000 0.583 46 C N 4.748 124.125 119.300 0.128 0.000 2.252 46 C HA 0.379 4.838 4.460 -0.003 0.000 0.342 46 C C 0.772 175.852 174.990 0.151 0.000 1.110 46 C CA -0.807 58.264 59.018 0.088 0.000 1.581 46 C CB -1.588 26.136 27.740 -0.027 0.000 2.087 46 C HN 0.635 nan 8.230 nan 0.000 0.500 52 V N -2.092 118.078 119.914 0.427 0.000 3.130 52 V HA 0.943 5.061 4.120 -0.003 0.000 0.310 52 V C -2.782 173.539 176.094 0.378 0.000 1.158 52 V CA -3.075 59.432 62.300 0.345 0.000 1.029 52 V CB 2.080 34.034 31.823 0.219 0.000 1.057 52 V HN 0.136 nan 8.190 nan 0.000 0.436 53 P HA 0.312 nan 4.420 nan 0.000 0.265 53 P C 0.574 178.070 177.300 0.326 0.000 1.193 53 P CA 0.623 63.938 63.100 0.359 0.000 0.765 53 P CB 0.824 32.687 31.700 0.271 0.000 0.823 54 G N 1.981 111.047 108.800 0.443 0.000 3.377 54 G HA2 0.319 4.277 3.960 -0.003 0.000 0.257 54 G HA3 0.319 4.277 3.960 -0.003 0.000 0.257 54 G C -0.130 174.912 174.900 0.238 0.000 1.038 54 G CA -0.047 45.244 45.100 0.318 0.000 0.809 54 G HN 0.314 nan 8.290 nan 0.000 0.526 55 L N 1.172 122.543 121.223 0.248 0.000 2.333 55 L HA 0.506 4.845 4.340 -0.003 0.000 0.269 55 L C -2.017 174.946 176.870 0.154 0.000 1.010 55 L CA -2.238 52.691 54.840 0.149 0.000 0.818 55 L CB 2.378 44.502 42.059 0.109 0.000 1.306 55 L HN -0.108 nan 8.230 nan 0.000 0.430 56 P HA 0.184 nan 4.420 nan 0.000 0.274 56 P C -0.795 176.601 177.300 0.160 0.000 1.231 56 P CA -0.467 62.705 63.100 0.120 0.000 0.790 56 P CB 0.828 32.583 31.700 0.092 0.000 0.951 57 A N 3.779 126.696 122.820 0.163 0.000 2.540 57 A HA 0.301 4.619 4.320 -0.003 0.000 0.239 57 A C -1.973 175.738 177.584 0.212 0.000 1.061 57 A CA -0.831 51.356 52.037 0.251 0.000 0.758 57 A CB -1.507 17.620 19.000 0.212 0.000 0.991 57 A HN 0.413 nan 8.150 nan 0.000 0.502 58 P HA 0.041 nan 4.420 nan 0.000 0.268 58 P C 0.648 177.963 177.300 0.024 0.000 1.204 58 P CA -0.058 63.076 63.100 0.056 0.000 0.768 58 P CB 0.557 32.175 31.700 -0.137 0.000 0.842 59 Q N 3.409 123.218 119.800 0.015 0.000 2.152 59 Q HA -0.183 4.155 4.340 -0.003 0.000 0.206 59 Q C 1.611 177.601 176.000 -0.018 0.000 0.985 59 Q CA 1.453 57.267 55.803 0.018 0.000 0.863 59 Q CB -0.251 28.503 28.738 0.027 0.000 0.904 59 Q HN 0.495 nan 8.270 nan 0.000 0.422 60 I N -1.797 118.718 120.570 -0.091 0.000 2.361 60 I HA -0.072 4.096 4.170 -0.003 0.000 0.251 60 I C 1.907 177.970 176.117 -0.090 0.000 1.133 60 I CA 1.921 63.162 61.300 -0.099 0.000 1.413 60 I CB -1.907 36.008 38.000 -0.142 0.000 1.073 60 I HN 0.150 nan 8.210 nan 0.000 0.424 61 G N 2.231 110.961 108.800 -0.118 0.000 2.484 61 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.215 61 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.215 61 G C 1.616 176.584 174.900 0.113 0.000 1.219 61 G CA 1.036 46.086 45.100 -0.084 0.000 0.791 61 G HN 0.304 nan 8.290 nan 0.000 0.550 62 I N 1.477 122.149 120.570 0.169 0.000 2.118 62 I HA -0.134 4.034 4.170 -0.003 0.000 0.241 62 I C 2.679 178.832 176.117 0.059 0.000 1.070 62 I CA 1.114 62.490 61.300 0.127 0.000 1.327 62 I CB -1.104 36.951 38.000 0.092 0.000 1.034 62 I HN 0.202 nan 8.210 nan 0.000 0.405 63 E N 0.232 120.449 120.200 0.030 0.000 2.153 63 E HA -0.139 4.209 4.350 -0.003 0.000 0.194 63 E C 2.184 178.774 176.600 -0.016 0.000 0.988 63 E CA 1.416 57.817 56.400 0.002 0.000 0.811 63 E CB -0.393 29.304 29.700 -0.005 0.000 0.746 63 E HN 0.496 nan 8.360 nan 0.000 0.466 64 T N 1.509 116.060 114.554 -0.006 0.000 2.777 64 T HA -0.104 4.244 4.350 -0.003 0.000 0.266 64 T C 1.693 176.374 174.700 -0.032 0.000 1.040 64 T CA 1.016 63.102 62.100 -0.025 0.000 1.141 64 T CB -0.082 68.802 68.868 0.027 0.000 0.868 64 T HN 0.246 nan 8.240 nan 0.000 0.444 65 E N 0.782 121.004 120.200 0.037 0.000 2.058 65 E HA -0.110 4.238 4.350 -0.003 0.000 0.194 65 E C 2.227 178.812 176.600 -0.026 0.000 0.997 65 E CA 1.065 57.488 56.400 0.038 0.000 0.801 65 E CB -0.371 29.383 29.700 0.090 0.000 0.746 65 E HN 0.492 nan 8.360 nan 0.000 0.450 66 I N 1.224 121.780 120.570 -0.024 0.000 2.163 66 I HA -0.328 3.840 4.170 -0.003 0.000 0.243 66 I C 2.923 178.993 176.117 -0.078 0.000 1.085 66 I CA 1.330 62.605 61.300 -0.041 0.000 1.347 66 I CB -0.345 37.639 38.000 -0.026 0.000 1.044 66 I HN 0.162 nan 8.210 nan 0.000 0.408 67 Q N 1.139 120.878 119.800 -0.101 0.000 2.050 67 Q HA -0.229 4.109 4.340 -0.003 0.000 0.202 67 Q C 2.155 178.031 176.000 -0.206 0.000 0.980 67 Q CA 1.443 57.161 55.803 -0.142 0.000 0.840 67 Q CB 0.118 28.759 28.738 -0.161 0.000 0.898 67 Q HN 0.333 nan 8.270 nan 0.000 0.424 68 K N 0.458 120.695 120.400 -0.272 0.000 2.097 68 K HA -0.071 4.247 4.320 -0.003 0.000 0.205 68 K C 2.220 178.676 176.600 -0.241 0.000 1.050 68 K CA 0.704 56.760 56.287 -0.385 0.000 0.938 68 K CB -0.281 31.857 32.500 -0.602 0.000 0.718 68 K HN 0.312 nan 8.250 nan 0.000 0.442 69 L N 0.615 121.750 121.223 -0.147 0.000 2.046 69 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 69 L C 2.566 179.378 176.870 -0.096 0.000 1.077 69 L CA 1.315 56.097 54.840 -0.096 0.000 0.747 69 L CB -0.342 41.682 42.059 -0.057 0.000 0.896 69 L HN 0.139 nan 8.230 nan 0.000 0.432 70 R N -0.068 120.372 120.500 -0.099 0.000 2.148 70 R HA -0.137 4.201 4.340 -0.003 0.000 0.227 70 R C 1.957 178.198 176.300 -0.098 0.000 1.103 70 R CA 1.041 57.089 56.100 -0.086 0.000 0.983 70 R CB -0.190 30.064 30.300 -0.077 0.000 0.874 70 R HN 0.497 nan 8.270 nan 0.000 0.451 71 E N -0.791 119.327 120.200 -0.137 0.000 2.358 71 E HA -0.012 4.336 4.350 -0.003 0.000 0.195 71 E C 0.841 177.369 176.600 -0.119 0.000 1.010 71 E CA 0.617 56.932 56.400 -0.142 0.000 0.856 71 E CB 0.425 30.001 29.700 -0.206 0.000 0.795 71 E HN 0.547 nan 8.360 nan 0.000 0.504 72 G N 0.703 109.433 108.800 -0.116 0.000 2.183 72 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.168 72 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.168 72 G C 1.026 175.873 174.900 -0.089 0.000 1.008 72 G CA 0.213 45.262 45.100 -0.084 0.000 0.677 72 G HN 0.256 nan 8.290 nan 0.000 0.498 73 V N -1.537 118.288 119.914 -0.149 0.000 2.759 73 V HA 0.353 4.471 4.120 -0.003 0.000 0.256 73 V C 2.674 178.739 176.094 -0.048 0.000 1.080 73 V CA 2.111 64.290 62.300 -0.202 0.000 1.101 73 V CB -0.574 30.997 31.823 -0.420 0.000 0.698 73 V HN 1.312 nan 8.190 nan 0.000 0.477 74 A N 1.617 124.419 122.820 -0.031 0.000 2.019 74 A HA -0.083 4.236 4.320 -0.003 0.000 0.219 74 A C 2.350 179.925 177.584 -0.015 0.000 1.164 74 A CA 1.907 53.943 52.037 -0.002 0.000 0.644 74 A CB -0.710 18.279 19.000 -0.019 0.000 0.805 74 A HN 1.002 nan 8.150 nan 0.000 0.449 75 S N -1.247 114.443 115.700 -0.017 0.000 2.577 75 S HA 0.461 4.929 4.470 -0.003 0.000 0.219 75 S C 0.178 174.769 174.600 -0.016 0.000 0.962 75 S CA -0.376 57.805 58.200 -0.033 0.000 0.921 75 S CB -0.362 62.825 63.200 -0.022 0.000 0.789 75 S HN 0.338 nan 8.310 nan 0.000 0.497 76 I N 1.915 122.516 120.570 0.051 0.000 2.418 76 I HA 0.381 4.549 4.170 -0.003 0.000 0.287 76 I C -0.894 175.338 176.117 0.191 0.000 1.008 76 I CA -1.123 60.260 61.300 0.139 0.000 1.104 76 I CB 1.228 39.353 38.000 0.208 0.000 1.264 76 I HN 0.049 nan 8.210 nan 0.000 0.438 77 Y N 7.230 127.594 120.300 0.107 0.000 2.702 77 Y HA 0.056 4.604 4.550 -0.003 0.000 0.336 77 Y C -1.709 174.130 175.900 -0.101 0.000 1.235 77 Y CA -0.864 57.250 58.100 0.024 0.000 1.492 77 Y CB -0.018 38.457 38.460 0.024 0.000 1.308 77 Y HN 0.345 nan 8.280 nan 0.000 0.589 78 P HA 0.015 nan 4.420 nan 0.000 0.272 78 P C -0.677 176.538 177.300 -0.142 0.000 1.223 78 P CA -0.379 62.431 63.100 -0.485 0.000 0.784 78 P CB 0.606 31.994 31.700 -0.519 0.000 0.923 79 N N 0.791 119.418 118.700 -0.121 0.000 2.292 79 N HA -0.058 4.680 4.740 -0.003 0.000 0.242 79 N C 1.557 177.010 175.510 -0.094 0.000 1.243 79 N CA 0.123 53.130 53.050 -0.072 0.000 0.851 79 N CB -0.132 38.319 38.487 -0.060 0.000 1.093 79 N HN 0.375 nan 8.380 nan 0.000 0.450 80 L N 0.689 121.842 121.223 -0.118 0.000 2.081 80 L HA -0.216 4.122 4.340 -0.003 0.000 0.212 80 L C 0.919 177.717 176.870 -0.121 0.000 1.080 80 L CA 1.397 56.133 54.840 -0.174 0.000 0.754 80 L CB -0.199 41.702 42.059 -0.264 0.000 0.893 80 L HN 0.503 nan 8.230 nan 0.000 0.433 81 D N -0.337 120.007 120.400 -0.093 0.000 2.339 81 D HA 0.231 4.869 4.640 -0.003 0.000 0.217 81 D C 0.994 177.253 176.300 -0.068 0.000 1.050 81 D CA 0.932 54.895 54.000 -0.063 0.000 0.856 81 D CB 0.528 41.296 40.800 -0.053 0.000 0.922 81 D HN 0.362 nan 8.370 nan 0.000 0.518 82 G N 0.807 109.554 108.800 -0.087 0.000 2.570 82 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.686 82 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.686 82 G C -0.854 173.964 174.900 -0.136 0.000 1.257 82 G CA -0.929 44.105 45.100 -0.109 0.000 0.846 82 G HN 0.180 nan 8.290 nan 0.000 0.627 83 L N 2.118 123.235 121.223 -0.178 0.000 2.584 83 L HA 0.379 4.717 4.340 -0.003 0.000 0.272 83 L C -0.586 176.144 176.870 -0.234 0.000 1.195 83 L CA -0.500 54.204 54.840 -0.227 0.000 0.920 83 L CB 0.758 42.596 42.059 -0.368 0.000 1.173 83 L HN 0.347 nan 8.230 nan 0.000 0.489 84 P HA -0.157 nan 4.420 nan 0.000 0.215 84 P C 0.930 178.112 177.300 -0.197 0.000 1.153 84 P CA 1.317 64.325 63.100 -0.153 0.000 0.853 84 P CB 0.313 31.956 31.700 -0.094 0.000 0.788 85 E N -0.972 119.044 120.200 -0.307 0.000 2.110 85 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 85 E C 1.802 178.224 176.600 -0.297 0.000 0.988 85 E CA 0.751 56.957 56.400 -0.323 0.000 0.804 85 E CB -1.066 28.315 29.700 -0.531 0.000 0.745 85 E HN 0.124 nan 8.360 nan 0.000 0.458 86 L N 1.061 122.075 121.223 -0.348 0.000 2.072 86 L HA -0.099 4.239 4.340 -0.003 0.000 0.205 86 L C 1.517 178.265 176.870 -0.203 0.000 1.079 86 L CA 1.821 56.492 54.840 -0.280 0.000 0.752 86 L CB -0.243 41.645 42.059 -0.286 0.000 0.906 86 L HN -0.078 nan 8.230 nan 0.000 0.436 87 K N -0.785 119.507 120.400 -0.178 0.000 2.063 87 K HA -0.257 4.061 4.320 -0.003 0.000 0.208 87 K C 2.122 178.656 176.600 -0.111 0.000 1.048 87 K CA 1.699 57.905 56.287 -0.136 0.000 0.928 87 K CB -0.289 32.134 32.500 -0.128 0.000 0.713 87 K HN 0.317 nan 8.250 nan 0.000 0.442 88 Q N 1.393 121.129 119.800 -0.107 0.000 2.050 88 Q HA -0.166 4.172 4.340 -0.003 0.000 0.202 88 Q C 1.768 177.741 176.000 -0.046 0.000 0.980 88 Q CA 1.661 57.422 55.803 -0.070 0.000 0.840 88 Q CB 0.040 28.739 28.738 -0.064 0.000 0.898 88 Q HN 0.180 nan 8.270 nan 0.000 0.424 89 E N -0.071 120.088 120.200 -0.068 0.000 2.152 89 E HA -0.065 4.283 4.350 -0.003 0.000 0.192 89 E C 1.821 178.413 176.600 -0.014 0.000 0.983 89 E CA 0.991 57.370 56.400 -0.034 0.000 0.818 89 E CB -0.360 29.292 29.700 -0.080 0.000 0.758 89 E HN 0.490 nan 8.360 nan 0.000 0.467 90 A N 1.105 123.880 122.820 -0.076 0.000 1.898 90 A HA -0.169 4.149 4.320 -0.003 0.000 0.216 90 A C 2.426 180.033 177.584 0.039 0.000 1.181 90 A CA 1.888 53.891 52.037 -0.057 0.000 0.620 90 A CB -0.656 18.275 19.000 -0.114 0.000 0.819 90 A HN 0.269 nan 8.150 nan 0.000 0.442 91 S N -0.381 115.323 115.700 0.005 0.000 2.359 91 S HA -0.238 4.230 4.470 -0.003 0.000 0.224 91 S C 2.209 176.843 174.600 0.056 0.000 1.035 91 S CA 1.705 59.915 58.200 0.017 0.000 1.018 91 S CB -0.378 62.810 63.200 -0.019 0.000 0.876 91 S HN 0.611 nan 8.310 nan 0.000 0.448 92 R N -0.805 119.740 120.500 0.074 0.000 2.091 92 R HA -0.071 4.267 4.340 -0.003 0.000 0.238 92 R C 2.140 178.553 176.300 0.188 0.000 1.136 92 R CA 1.753 57.917 56.100 0.107 0.000 0.959 92 R CB -0.671 29.697 30.300 0.113 0.000 0.856 92 R HN 0.515 nan 8.270 nan 0.000 0.437 93 F N 1.432 121.432 119.950 0.083 0.000 2.126 93 F HA -0.234 4.291 4.527 -0.003 0.000 0.299 93 F C 2.359 178.259 175.800 0.165 0.000 1.096 93 F CA 1.501 59.600 58.000 0.164 0.000 1.255 93 F CB -0.343 38.620 39.000 -0.063 0.000 0.997 93 F HN 0.020 nan 8.300 nan 0.000 0.479 94 A N -0.276 122.651 122.820 0.178 0.000 1.908 94 A HA -0.262 4.056 4.320 -0.003 0.000 0.218 94 A C 2.129 179.707 177.584 -0.011 0.000 1.181 94 A CA 2.084 54.169 52.037 0.079 0.000 0.627 94 A CB -0.737 18.305 19.000 0.069 0.000 0.818 94 A HN 0.346 nan 8.150 nan 0.000 0.445 95 K N -0.039 120.351 120.400 -0.017 0.000 2.031 95 K HA 0.079 4.397 4.320 -0.003 0.000 0.205 95 K C 1.681 178.197 176.600 -0.141 0.000 1.049 95 K CA 1.386 57.617 56.287 -0.093 0.000 0.939 95 K CB -0.534 31.934 32.500 -0.055 0.000 0.717 95 K HN 0.451 nan 8.250 nan 0.000 0.438 96 L N -0.869 120.310 121.223 -0.074 0.000 2.313 96 L HA 0.039 4.378 4.340 -0.003 0.000 0.214 96 L C 1.258 177.881 176.870 -0.411 0.000 1.119 96 L CA 0.675 55.399 54.840 -0.194 0.000 0.809 96 L CB -0.069 41.878 42.059 -0.186 0.000 0.933 96 L HN 0.082 nan 8.230 nan 0.000 0.449 97 F N -2.627 117.285 119.950 -0.064 0.000 2.752 97 F HA 0.132 4.657 4.527 -0.003 0.000 0.310 97 F C 1.568 177.503 175.800 0.225 0.000 1.097 97 F CA 0.101 58.142 58.000 0.068 0.000 1.238 97 F CB 0.496 39.250 39.000 -0.410 0.000 1.061 97 F HN -0.295 nan 8.300 nan 0.000 0.591 98 V N -1.482 118.515 119.914 0.139 0.000 3.502 98 V HA 0.144 4.263 4.120 -0.003 0.000 0.288 98 V C 0.563 176.469 176.094 -0.313 0.000 1.461 98 V CA 0.203 62.514 62.300 0.017 0.000 1.029 98 V CB -0.431 31.432 31.823 0.068 0.000 0.843 98 V HN 0.390 nan 8.190 nan 0.000 0.438 99 N N 1.238 119.581 118.700 -0.594 0.000 2.721 99 N HA -0.187 4.551 4.740 -0.003 0.000 0.249 99 N C -0.585 174.707 175.510 -0.364 0.000 1.072 99 N CA 0.484 53.096 53.050 -0.730 0.000 0.710 99 N CB -0.946 36.791 38.487 -1.250 0.000 0.993 99 N HN 0.404 nan 8.380 nan 0.000 0.547 100 I N 0.182 120.617 120.570 -0.225 0.000 2.441 100 I HA 0.275 4.443 4.170 -0.003 0.000 0.295 100 I C 0.009 176.082 176.117 -0.073 0.000 0.994 100 I CA -0.690 60.526 61.300 -0.141 0.000 1.144 100 I CB 1.503 39.426 38.000 -0.129 0.000 1.314 100 I HN 0.015 nan 8.210 nan 0.000 0.445 101 D N 7.600 127.975 120.400 -0.042 0.000 2.393 101 D HA 0.412 5.051 4.640 -0.003 0.000 0.232 101 D C -0.029 176.284 176.300 0.022 0.000 1.192 101 D CA 0.219 54.209 54.000 -0.018 0.000 0.882 101 D CB 1.249 42.035 40.800 -0.022 0.000 1.038 101 D HN 0.305 nan 8.370 nan 0.000 0.499 102 I N 3.987 124.569 120.570 0.020 0.000 2.447 102 I HA 0.223 4.392 4.170 -0.003 0.000 0.287 102 I C -2.279 173.825 176.117 -0.022 0.000 1.023 102 I CA -2.160 59.156 61.300 0.026 0.000 1.083 102 I CB 2.565 40.605 38.000 0.067 0.000 1.245 102 I HN -0.050 nan 8.210 nan 0.000 0.434 103 P HA 0.134 nan 4.420 nan 0.000 0.274 103 P C 0.532 177.763 177.300 -0.116 0.000 1.231 103 P CA -0.247 62.803 63.100 -0.084 0.000 0.790 103 P CB 1.291 32.927 31.700 -0.107 0.000 0.951 104 A N 3.276 126.035 122.820 -0.102 0.000 1.948 104 A HA -0.247 4.071 4.320 -0.003 0.000 0.220 104 A C 2.353 179.833 177.584 -0.174 0.000 1.177 104 A CA 1.902 53.871 52.037 -0.114 0.000 0.636 104 A CB -1.119 17.826 19.000 -0.090 0.000 0.815 104 A HN 0.640 nan 8.150 nan 0.000 0.449 105 R N -0.274 120.098 120.500 -0.214 0.000 2.117 105 R HA -0.150 4.189 4.340 -0.003 0.000 0.243 105 R C 1.770 177.707 176.300 -0.605 0.000 1.143 105 R CA 1.642 57.551 56.100 -0.320 0.000 0.968 105 R CB -0.355 29.766 30.300 -0.297 0.000 0.863 105 R HN 0.431 nan 8.270 nan 0.000 0.444 106 A N -0.390 122.058 122.820 -0.619 0.000 2.307 106 A HA 0.168 4.486 4.320 -0.003 0.000 0.218 106 A C 0.046 177.496 177.584 -0.223 0.000 1.228 106 A CA -0.224 51.382 52.037 -0.718 0.000 0.857 106 A CB -0.032 18.700 19.000 -0.447 0.000 0.897 106 A HN 0.349 nan 8.150 nan 0.000 0.495 107 C N 0.756 119.953 119.300 -0.170 0.000 2.255 107 C HA 0.569 5.028 4.460 -0.003 0.000 0.326 107 C C 0.034 174.982 174.990 -0.071 0.000 1.258 107 C CA -0.657 58.311 59.018 -0.083 0.000 1.676 107 C CB 0.095 27.784 27.740 -0.086 0.000 2.314 107 C HN 0.289 nan 8.230 nan 0.000 0.509 108 V N 6.402 126.300 119.914 -0.027 0.000 2.376 108 V HA 0.328 4.446 4.120 -0.003 0.000 0.287 108 V C -2.365 173.705 176.094 -0.040 0.000 1.015 108 V CA -1.689 60.602 62.300 -0.014 0.000 0.834 108 V CB 1.491 33.342 31.823 0.047 0.000 1.001 108 V HN 0.639 nan 8.190 nan 0.000 0.428 109 P HA 0.276 nan 4.420 nan 0.000 0.268 109 P C -0.113 177.161 177.300 -0.043 0.000 1.204 109 P CA 0.339 63.396 63.100 -0.071 0.000 0.768 109 P CB 0.597 32.242 31.700 -0.091 0.000 0.842 110 T N -1.476 113.054 114.554 -0.040 0.000 2.896 110 T HA 0.368 4.716 4.350 -0.003 0.000 0.297 110 T C -0.402 174.290 174.700 -0.014 0.000 1.108 110 T CA -0.829 61.260 62.100 -0.019 0.000 1.004 110 T CB 0.675 69.534 68.868 -0.015 0.000 1.159 110 T HN -0.065 nan 8.240 nan 0.000 0.499 111 V N 2.668 122.582 119.914 0.000 0.000 2.229 111 V HA 0.539 4.657 4.120 -0.003 0.000 0.245 111 V C 1.418 177.517 176.094 0.008 0.000 1.243 111 V CA 0.807 63.110 62.300 0.005 0.000 1.176 111 V CB -1.196 30.630 31.823 0.005 0.000 1.323 111 V HN 1.511 nan 8.190 nan 0.000 0.499 112 G N 3.893 112.694 108.800 0.002 0.000 2.846 112 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.660 112 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.660 112 G C 0.021 174.912 174.900 -0.015 0.000 1.464 112 G CA -0.305 44.794 45.100 -0.003 0.000 0.891 112 G HN 0.656 nan 8.290 nan 0.000 0.552 116 G N 0.964 109.783 108.800 0.032 0.000 2.446 116 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.217 116 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.217 116 G C 1.266 176.125 174.900 -0.068 0.000 1.168 116 G CA 1.311 46.401 45.100 -0.017 0.000 0.771 116 G HN 0.455 nan 8.290 nan 0.000 0.551 117 C N -0.436 118.816 119.300 -0.079 0.000 2.446 117 C HA 0.069 4.527 4.460 -0.003 0.000 0.277 117 C C 2.414 177.258 174.990 -0.243 0.000 1.275 117 C CA 0.579 59.432 59.018 -0.274 0.000 1.727 117 C CB -1.199 26.456 27.740 -0.141 0.000 2.010 117 C HN 0.453 nan 8.230 nan 0.000 0.486 118 F N 0.958 120.901 119.950 -0.011 0.000 2.095 118 F HA -0.167 4.358 4.527 -0.003 0.000 0.298 118 F C 2.412 178.262 175.800 0.082 0.000 1.104 118 F CA 1.970 60.052 58.000 0.136 0.000 1.232 118 F CB -0.534 38.539 39.000 0.121 0.000 0.987 118 F HN 0.033 nan 8.300 nan 0.000 0.475 119 V N -0.941 119.069 119.914 0.160 0.000 2.548 119 V HA -0.216 3.903 4.120 -0.003 0.000 0.249 119 V C 2.318 178.351 176.094 -0.102 0.000 1.055 119 V CA 2.233 64.562 62.300 0.047 0.000 1.065 119 V CB -0.392 31.463 31.823 0.054 0.000 0.681 119 V HN 0.437 nan 8.190 nan 0.000 0.462 120 S N 0.157 115.763 115.700 -0.157 0.000 2.368 120 S HA -0.138 4.330 4.470 -0.003 0.000 0.225 120 S C 1.657 176.179 174.600 -0.129 0.000 1.030 120 S CA 1.883 59.978 58.200 -0.176 0.000 0.999 120 S CB -0.425 62.611 63.200 -0.273 0.000 0.844 120 S HN 0.640 nan 8.310 nan 0.000 0.459 121 F N 1.359 121.254 119.950 -0.092 0.000 2.146 121 F HA 0.012 4.537 4.527 -0.003 0.000 0.298 121 F C 2.096 177.818 175.800 -0.131 0.000 1.096 121 F CA 0.129 58.061 58.000 -0.114 0.000 1.275 121 F CB -1.143 37.761 39.000 -0.159 0.000 1.008 121 F HN 0.148 nan 8.300 nan 0.000 0.480 122 L N -0.081 121.124 121.223 -0.030 0.000 2.043 122 L HA -0.185 4.153 4.340 -0.003 0.000 0.212 122 L C 1.999 178.933 176.870 0.107 0.000 1.075 122 L CA 1.751 56.586 54.840 -0.008 0.000 0.752 122 L CB -0.790 41.256 42.059 -0.023 0.000 0.891 122 L HN 0.017 nan 8.230 nan 0.000 0.432 123 V N -0.910 118.961 119.914 -0.071 0.000 2.492 123 V HA 0.075 4.193 4.120 -0.003 0.000 0.241 123 V C 2.637 178.697 176.094 -0.058 0.000 1.041 123 V CA 1.016 63.162 62.300 -0.257 0.000 1.057 123 V CB -1.018 30.327 31.823 -0.796 0.000 0.711 123 V HN 0.485 nan 8.190 nan 0.000 0.468 124 A N 0.797 123.672 122.820 0.091 0.000 1.940 124 A HA -0.198 4.120 4.320 -0.003 0.000 0.219 124 A C 1.808 179.446 177.584 0.090 0.000 1.176 124 A CA 1.974 54.126 52.037 0.191 0.000 0.631 124 A CB -0.606 18.499 19.000 0.175 0.000 0.814 124 A HN 0.574 nan 8.150 nan 0.000 0.446 125 N N -0.499 118.266 118.700 0.109 0.000 2.449 125 N HA 0.036 4.775 4.740 -0.003 0.000 0.191 125 N C 0.908 176.459 175.510 0.069 0.000 1.161 125 N CA 0.370 53.483 53.050 0.105 0.000 0.863 125 N CB 0.032 38.594 38.487 0.124 0.000 0.980 125 N HN 0.537 nan 8.380 nan 0.000 0.458 126 R N -0.664 119.867 120.500 0.052 0.000 2.472 126 R HA 0.108 4.446 4.340 -0.003 0.000 0.279 126 R C 1.223 177.501 176.300 -0.037 0.000 0.953 126 R CA 0.216 56.343 56.100 0.045 0.000 1.088 126 R CB 0.254 30.634 30.300 0.133 0.000 1.197 126 R HN 0.191 nan 8.270 nan 0.000 0.536 127 T N -1.600 112.854 114.554 -0.167 0.000 2.962 127 T HA -0.064 4.284 4.350 -0.003 0.000 0.270 127 T C 0.716 175.092 174.700 -0.540 0.000 1.088 127 T CA 0.910 62.708 62.100 -0.503 0.000 1.127 127 T CB 0.005 68.325 68.868 -0.912 0.000 0.883 127 T HN 0.169 nan 8.240 nan 0.000 0.493 128 H N 1.153 120.253 119.070 0.050 0.000 2.974 128 H HA 0.283 4.837 4.556 -0.003 0.000 0.285 128 H C 0.696 176.057 175.328 0.056 0.000 1.227 128 H CA -0.568 55.531 56.048 0.084 0.000 1.569 128 H CB 1.318 31.140 29.762 0.100 0.000 1.648 128 H HN 0.435 nan 8.280 nan 0.000 0.521 129 K N 0.736 121.207 120.400 0.118 0.000 2.280 129 K HA -0.068 4.251 4.320 -0.003 0.000 0.202 129 K C 0.357 176.996 176.600 0.065 0.000 1.047 129 K CA 0.987 57.316 56.287 0.070 0.000 0.942 129 K CB 0.331 32.857 32.500 0.044 0.000 0.739 129 K HN 0.088 nan 8.250 nan 0.000 0.457 130 N N 1.087 119.842 118.700 0.091 0.000 2.398 130 N HA 0.020 4.758 4.740 -0.003 0.000 0.188 130 N C -0.312 175.233 175.510 0.058 0.000 1.122 130 N CA 0.253 53.342 53.050 0.065 0.000 0.866 130 N CB 0.243 38.771 38.487 0.067 0.000 0.970 130 N HN 0.238 nan 8.380 nan 0.000 0.462 131 R N 0.707 121.253 120.500 0.075 0.000 2.312 131 R HA 0.203 4.541 4.340 -0.003 0.000 0.311 131 R C 0.640 176.948 176.300 0.014 0.000 1.004 131 R CA -0.219 55.914 56.100 0.054 0.000 0.902 131 R CB 1.171 31.523 30.300 0.087 0.000 1.073 131 R HN 0.183 nan 8.270 nan 0.000 0.457 132 E N 1.399 121.597 120.200 -0.003 0.000 2.285 132 E HA -0.060 4.288 4.350 -0.003 0.000 0.194 132 E C -0.287 176.168 176.600 -0.242 0.000 0.997 132 E CA 0.906 57.254 56.400 -0.087 0.000 0.845 132 E CB 0.255 29.918 29.700 -0.062 0.000 0.782 132 E HN 0.395 nan 8.360 nan 0.000 0.491 133 Y N -1.019 119.117 120.300 -0.275 0.000 2.567 133 Y HA 0.468 5.016 4.550 -0.003 0.000 0.333 133 Y C 1.117 176.926 175.900 -0.150 0.000 1.106 133 Y CA -0.559 57.348 58.100 -0.322 0.000 1.157 133 Y CB 1.531 39.496 38.460 -0.826 0.000 1.277 133 Y HN -0.176 nan 8.280 nan 0.000 0.490 134 G N -0.304 108.591 108.800 0.159 0.000 2.543 134 G HA2 0.139 4.097 3.960 -0.003 0.000 0.221 134 G HA3 0.139 4.097 3.960 -0.003 0.000 0.221 134 G C -0.417 174.668 174.900 0.308 0.000 1.902 134 G CA -0.114 45.099 45.100 0.189 0.000 0.838 134 G HN 0.447 nan 8.290 nan 0.000 0.650 135 T N 1.157 115.877 114.554 0.276 0.000 2.845 135 T HA 0.467 4.815 4.350 -0.003 0.000 0.288 135 T C -0.874 173.992 174.700 0.278 0.000 0.980 135 T CA -0.191 61.998 62.100 0.148 0.000 1.071 135 T CB 1.856 70.546 68.868 -0.298 0.000 0.941 135 T HN 0.200 nan 8.240 nan 0.000 0.487 136 L N 4.274 125.533 121.223 0.059 0.000 2.257 136 L HA 0.529 4.867 4.340 -0.003 0.000 0.290 136 L C -1.302 175.455 176.870 -0.189 0.000 1.044 136 L CA -0.531 54.219 54.840 -0.151 0.000 0.810 136 L CB -0.289 41.477 42.059 -0.488 0.000 1.193 136 L HN 0.493 nan 8.230 nan 0.000 0.425 137 F N 5.882 125.793 119.950 -0.066 0.000 2.411 137 F HA 0.405 4.930 4.527 -0.003 0.000 0.355 137 F C 0.481 176.111 175.800 -0.282 0.000 1.117 137 F CA -0.248 57.692 58.000 -0.100 0.000 1.139 137 F CB 0.792 39.734 39.000 -0.097 0.000 1.120 137 F HN 0.298 nan 8.300 nan 0.000 0.493 138 I N 4.589 125.088 120.570 -0.119 0.000 2.269 138 I HA 0.138 4.307 4.170 -0.003 0.000 0.293 138 I C -0.234 175.766 176.117 -0.194 0.000 1.106 138 I CA -0.267 60.785 61.300 -0.414 0.000 1.248 138 I CB -0.082 37.783 38.000 -0.226 0.000 1.444 138 I HN 0.476 nan 8.210 nan 0.000 0.497 139 D N 7.925 128.166 120.400 -0.266 0.000 2.432 139 D HA 0.364 5.002 4.640 -0.003 0.000 0.258 139 D C -2.332 173.930 176.300 -0.064 0.000 1.146 139 D CA -1.622 52.321 54.000 -0.095 0.000 1.015 139 D CB 0.822 41.585 40.800 -0.062 0.000 1.107 139 D HN 0.135 nan 8.370 nan 0.000 0.529 140 P HA 0.240 nan 4.420 nan 0.000 0.267 140 P C -0.241 177.037 177.300 -0.037 0.000 1.200 140 P CA 0.100 63.156 63.100 -0.074 0.000 0.772 140 P CB 0.721 32.308 31.700 -0.188 0.000 0.855 141 G N 0.986 109.787 108.800 0.002 0.000 3.058 141 G HA2 0.485 4.443 3.960 -0.003 0.000 0.282 141 G HA3 0.485 4.443 3.960 -0.003 0.000 0.282 141 G C -1.830 173.154 174.900 0.141 0.000 1.248 141 G CA -0.421 44.738 45.100 0.098 0.000 0.822 141 G HN 0.335 nan 8.290 nan 0.000 0.579 142 F N 2.035 121.998 119.950 0.021 0.000 2.334 142 F HA 0.390 4.915 4.527 -0.003 0.000 0.367 142 F C 1.546 177.337 175.800 -0.016 0.000 1.115 142 F CA -1.012 57.005 58.000 0.028 0.000 1.116 142 F CB 1.059 40.116 39.000 0.095 0.000 1.230 142 F HN 0.508 nan 8.300 nan 0.000 0.484 143 N N 3.828 122.343 118.700 -0.309 0.000 2.223 143 N HA -0.193 4.545 4.740 -0.003 0.000 0.185 143 N C 1.943 177.292 175.510 -0.269 0.000 1.016 143 N CA 0.817 53.696 53.050 -0.285 0.000 0.863 143 N CB 0.119 38.457 38.487 -0.249 0.000 0.983 143 N HN 0.666 nan 8.380 nan 0.000 0.429 144 L N 1.964 122.963 121.223 -0.373 0.000 2.129 144 L HA -0.156 4.182 4.340 -0.003 0.000 0.212 144 L C 1.429 178.334 176.870 0.057 0.000 1.087 144 L CA 1.650 56.401 54.840 -0.149 0.000 0.757 144 L CB -0.932 41.046 42.059 -0.134 0.000 0.896 144 L HN 0.217 nan 8.230 nan 0.000 0.434 145 N N -0.989 117.816 118.700 0.176 0.000 2.166 145 N HA -0.203 4.536 4.740 -0.003 0.000 0.186 145 N C 1.633 177.136 175.510 -0.013 0.000 1.019 145 N CA 1.260 54.516 53.050 0.344 0.000 0.856 145 N CB -0.096 38.772 38.487 0.635 0.000 0.993 145 N HN 0.400 nan 8.380 nan 0.000 0.426 146 K N 0.464 120.642 120.400 -0.370 0.000 2.097 146 K HA -0.085 4.233 4.320 -0.003 0.000 0.205 146 K C 1.901 178.326 176.600 -0.292 0.000 1.050 146 K CA 0.632 56.478 56.287 -0.735 0.000 0.938 146 K CB -0.152 31.811 32.500 -0.895 0.000 0.718 146 K HN 0.088 nan 8.250 nan 0.000 0.442 147 L N 2.027 123.175 121.223 -0.124 0.000 2.046 147 L HA -0.218 4.121 4.340 -0.003 0.000 0.208 147 L C 2.077 178.991 176.870 0.074 0.000 1.077 147 L CA 1.719 56.558 54.840 -0.002 0.000 0.747 147 L CB -0.422 41.641 42.059 0.006 0.000 0.896 147 L HN 0.165 nan 8.230 nan 0.000 0.432 148 Q N -1.440 118.432 119.800 0.121 0.000 2.061 148 Q HA -0.251 4.087 4.340 -0.003 0.000 0.204 148 Q C 2.391 178.422 176.000 0.052 0.000 0.984 148 Q CA 2.239 58.191 55.803 0.249 0.000 0.846 148 Q CB -0.527 28.473 28.738 0.437 0.000 0.902 148 Q HN 0.611 nan 8.270 nan 0.000 0.421 149 C N 0.130 119.342 119.300 -0.146 0.000 2.425 149 C HA -0.108 4.351 4.460 -0.003 0.000 0.277 149 C C 2.687 177.717 174.990 0.067 0.000 1.280 149 C CA 0.641 59.571 59.018 -0.146 0.000 1.744 149 C CB -0.897 26.723 27.740 -0.200 0.000 1.989 149 C HN 0.478 nan 8.230 nan 0.000 0.491 150 R N 0.821 121.400 120.500 0.132 0.000 2.073 150 R HA -0.097 4.241 4.340 -0.003 0.000 0.234 150 R C 2.022 178.382 176.300 0.099 0.000 1.134 150 R CA 1.670 57.861 56.100 0.152 0.000 0.952 150 R CB -0.365 30.025 30.300 0.149 0.000 0.850 150 R HN 0.480 nan 8.270 nan 0.000 0.433 151 I N 0.971 121.611 120.570 0.118 0.000 2.264 151 I HA -0.293 3.875 4.170 -0.003 0.000 0.248 151 I C 1.921 178.116 176.117 0.130 0.000 1.111 151 I CA 1.186 62.572 61.300 0.143 0.000 1.382 151 I CB -0.080 38.059 38.000 0.232 0.000 1.060 151 I HN 0.255 nan 8.210 nan 0.000 0.418 152 L N 0.440 121.719 121.223 0.093 0.000 2.551 152 L HA 0.040 4.378 4.340 -0.003 0.000 0.228 152 L C 1.541 178.423 176.870 0.019 0.000 1.153 152 L CA 0.620 55.481 54.840 0.034 0.000 0.851 152 L CB -0.672 41.345 42.059 -0.069 0.000 0.959 152 L HN 0.507 nan 8.230 nan 0.000 0.451 153 G N 0.321 109.137 108.800 0.027 0.000 2.198 153 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.260 153 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.260 153 G C 0.097 174.986 174.900 -0.019 0.000 1.025 153 G CA -0.071 45.029 45.100 0.001 0.000 0.769 153 G HN 0.476 nan 8.290 nan 0.000 0.507 154 Q N 0.148 119.953 119.800 0.008 0.000 2.340 154 Q HA 0.397 4.735 4.340 -0.003 0.000 0.259 154 Q C 0.409 176.433 176.000 0.040 0.000 0.964 154 Q CA -0.504 55.304 55.803 0.008 0.000 0.900 154 Q CB 1.267 30.022 28.738 0.028 0.000 1.228 154 Q HN 0.398 nan 8.270 nan 0.000 0.449 155 K N 2.516 122.847 120.400 -0.116 0.000 2.414 155 K HA 0.256 4.574 4.320 -0.003 0.000 0.272 155 K C -0.372 176.299 176.600 0.119 0.000 0.993 155 K CA 0.282 56.427 56.287 -0.237 0.000 0.964 155 K CB 0.329 32.390 32.500 -0.732 0.000 0.925 155 K HN 0.415 nan 8.250 nan 0.000 0.487 156 F N -1.511 118.612 119.950 0.288 0.000 2.664 156 F HA 0.560 5.085 4.527 -0.003 0.000 0.317 156 F C -0.739 175.376 175.800 0.525 0.000 1.108 156 F CA -1.166 57.126 58.000 0.488 0.000 0.957 156 F CB 1.391 40.668 39.000 0.462 0.000 1.365 156 F HN 0.360 nan 8.300 nan 0.000 0.475 157 E N 0.326 120.979 120.200 0.755 0.000 2.392 157 E HA 0.772 5.120 4.350 -0.003 0.000 0.269 157 E C -1.548 175.274 176.600 0.370 0.000 0.924 157 E CA -1.294 55.375 56.400 0.447 0.000 0.784 157 E CB 2.590 32.474 29.700 0.306 0.000 1.292 157 E HN 0.711 nan 8.360 nan 0.000 0.447 158 S N 0.450 116.283 115.700 0.222 0.000 2.570 158 S HA 0.695 5.164 4.470 -0.003 0.000 0.270 158 S C -1.468 173.249 174.600 0.196 0.000 1.149 158 S CA -0.925 57.371 58.200 0.160 0.000 0.837 158 S CB 1.034 64.339 63.200 0.174 0.000 1.124 158 S HN 0.517 nan 8.310 nan 0.000 0.465 159 F N -0.687 119.277 119.950 0.023 0.000 2.631 159 F HA 0.734 5.259 4.527 -0.003 0.000 0.308 159 F C -1.249 174.649 175.800 0.164 0.000 1.097 159 F CA -1.037 57.025 58.000 0.102 0.000 0.952 159 F CB 0.757 39.800 39.000 0.071 0.000 1.307 159 F HN 0.444 nan 8.300 nan 0.000 0.450 160 D N 2.375 122.983 120.400 0.346 0.000 2.317 160 D HA 0.126 4.764 4.640 -0.003 0.000 0.252 160 D C 0.660 177.276 176.300 0.526 0.000 1.174 160 D CA -0.182 54.007 54.000 0.316 0.000 0.866 160 D CB 1.539 42.540 40.800 0.335 0.000 1.127 160 D HN 0.749 nan 8.370 nan 0.000 0.467 161 L N 5.483 126.917 121.223 0.352 0.000 2.450 161 L HA 0.003 4.341 4.340 -0.003 0.000 0.224 161 L C 1.595 178.748 176.870 0.472 0.000 1.149 161 L CA 1.071 56.183 54.840 0.454 0.000 0.816 161 L CB -0.916 41.278 42.059 0.224 0.000 0.932 161 L HN 0.533 nan 8.230 nan 0.000 0.449 162 F N 0.710 120.865 119.950 0.342 0.000 2.063 162 F HA -0.289 4.235 4.527 -0.005 0.000 0.298 162 F C 2.186 177.972 175.800 -0.022 0.000 1.105 162 F CA 2.202 60.276 58.000 0.124 0.000 1.215 162 F CB 0.042 39.012 39.000 -0.049 0.000 0.972 162 F HN 0.206 nan 8.300 nan 0.000 0.483 163 E N -1.522 118.699 120.200 0.035 0.000 2.479 163 E HA -0.049 4.299 4.350 -0.003 0.000 0.193 163 E C -0.121 176.143 176.600 -0.560 0.000 1.049 163 E CA 0.349 56.529 56.400 -0.367 0.000 0.870 163 E CB -0.132 29.236 29.700 -0.553 0.000 0.944 163 E HN 0.562 nan 8.360 nan 0.000 0.492 164 Y N 0.136 120.507 120.300 0.119 0.000 2.698 164 Y HA 0.276 4.825 4.550 -0.001 0.000 0.261 164 Y C 0.610 176.552 175.900 0.071 0.000 1.104 164 Y CA -0.538 57.620 58.100 0.097 0.000 1.145 164 Y CB 0.309 38.867 38.460 0.163 0.000 1.191 164 Y HN -0.243 nan 8.280 nan 0.000 0.564 165 R N 0.136 120.695 120.500 0.098 0.000 2.577 165 R HA 0.500 4.838 4.340 -0.003 0.000 0.269 165 R C 1.026 177.341 176.300 0.024 0.000 1.084 165 R CA 0.465 56.596 56.100 0.052 0.000 1.163 165 R CB 0.436 30.732 30.300 -0.006 0.000 1.100 165 R HN 0.529 nan 8.270 nan 0.000 0.547 166 G N 1.438 110.240 108.800 0.004 0.000 2.547 166 G HA2 -0.389 3.569 3.960 -0.003 0.000 0.271 166 G HA3 -0.389 3.569 3.960 -0.003 0.000 0.271 166 G C 0.862 175.758 174.900 -0.006 0.000 1.209 166 G CA 0.448 45.540 45.100 -0.013 0.000 0.959 166 G HN 0.773 nan 8.290 nan 0.000 0.563 167 E N 1.214 121.409 120.200 -0.010 0.000 2.209 167 E HA -0.164 4.184 4.350 -0.003 0.000 0.196 167 E C 2.103 178.710 176.600 0.011 0.000 0.993 167 E CA 1.926 58.321 56.400 -0.008 0.000 0.819 167 E CB -0.409 29.285 29.700 -0.010 0.000 0.745 167 E HN 0.741 nan 8.360 nan 0.000 0.477 168 K N 0.222 120.642 120.400 0.033 0.000 2.280 168 K HA -0.089 4.230 4.320 -0.003 0.000 0.202 168 K C 2.156 178.821 176.600 0.107 0.000 1.047 168 K CA 0.900 57.233 56.287 0.078 0.000 0.942 168 K CB -0.206 32.351 32.500 0.096 0.000 0.739 168 K HN 0.090 nan 8.250 nan 0.000 0.457 169 L N 1.534 122.807 121.223 0.082 0.000 2.141 169 L HA -0.127 4.211 4.340 -0.003 0.000 0.209 169 L C 2.334 179.196 176.870 -0.013 0.000 1.094 169 L CA 1.451 56.331 54.840 0.066 0.000 0.763 169 L CB -0.366 41.733 42.059 0.066 0.000 0.908 169 L HN 0.046 nan 8.230 nan 0.000 0.437 170 R N -0.311 120.180 120.500 -0.014 0.000 2.082 170 R HA -0.239 4.100 4.340 -0.003 0.000 0.234 170 R C 2.326 178.591 176.300 -0.058 0.000 1.136 170 R CA 2.046 58.130 56.100 -0.028 0.000 0.935 170 R CB -0.424 29.866 30.300 -0.017 0.000 0.842 170 R HN 0.581 nan 8.270 nan 0.000 0.430 171 E N 0.089 120.253 120.200 -0.060 0.000 2.110 171 E HA -0.250 4.098 4.350 -0.003 0.000 0.193 171 E C 1.849 178.337 176.600 -0.187 0.000 0.988 171 E CA 1.391 57.736 56.400 -0.091 0.000 0.804 171 E CB 0.068 29.733 29.700 -0.059 0.000 0.745 171 E HN 0.065 nan 8.360 nan 0.000 0.458 172 K N 0.803 121.046 120.400 -0.262 0.000 2.025 172 K HA -0.078 4.240 4.320 -0.003 0.000 0.207 172 K C 2.120 178.437 176.600 -0.471 0.000 1.049 172 K CA 1.162 57.120 56.287 -0.547 0.000 0.933 172 K CB -0.507 31.391 32.500 -1.003 0.000 0.714 172 K HN 0.169 nan 8.250 nan 0.000 0.438 173 L N 0.473 121.515 121.223 -0.302 0.000 2.012 173 L HA -0.182 4.156 4.340 -0.003 0.000 0.210 173 L C 2.522 179.323 176.870 -0.115 0.000 1.073 173 L CA 1.866 56.636 54.840 -0.117 0.000 0.748 173 L CB -0.403 41.638 42.059 -0.031 0.000 0.891 173 L HN 0.414 nan 8.230 nan 0.000 0.431 174 E N -0.219 119.893 120.200 -0.147 0.000 2.204 174 E HA -0.212 4.137 4.350 -0.003 0.000 0.195 174 E C 2.202 178.669 176.600 -0.222 0.000 0.990 174 E CA 1.157 57.451 56.400 -0.177 0.000 0.821 174 E CB 0.118 29.773 29.700 -0.075 0.000 0.750 174 E HN 0.513 nan 8.360 nan 0.000 0.477 175 S N -0.604 114.930 115.700 -0.277 0.000 2.383 175 S HA -0.228 4.240 4.470 -0.003 0.000 0.229 175 S C 1.723 176.068 174.600 -0.426 0.000 1.030 175 S CA 1.229 59.204 58.200 -0.375 0.000 1.002 175 S CB -0.584 62.304 63.200 -0.519 0.000 0.829 175 S HN 0.393 nan 8.310 nan 0.000 0.467 176 Y N 1.560 121.696 120.300 -0.273 0.000 2.231 176 Y HA 0.307 4.855 4.550 -0.003 0.000 0.294 176 Y C 2.447 178.231 175.900 -0.193 0.000 1.120 176 Y CA 0.609 58.545 58.100 -0.274 0.000 1.141 176 Y CB -0.490 37.592 38.460 -0.630 0.000 1.022 176 Y HN 0.153 nan 8.280 nan 0.000 0.523 177 L N 0.460 121.580 121.223 -0.172 0.000 2.093 177 L HA -0.229 4.109 4.340 -0.003 0.000 0.208 177 L C 2.446 179.127 176.870 -0.314 0.000 1.085 177 L CA 1.621 56.299 54.840 -0.271 0.000 0.755 177 L CB -0.772 40.938 42.059 -0.583 0.000 0.904 177 L HN 0.379 nan 8.230 nan 0.000 0.435 178 Q N 0.211 119.823 119.800 -0.314 0.000 2.437 178 Q HA -0.160 4.178 4.340 -0.003 0.000 0.210 178 Q C 1.728 177.744 176.000 0.027 0.000 0.972 178 Q CA 1.633 57.392 55.803 -0.073 0.000 0.903 178 Q CB -0.564 28.163 28.738 -0.019 0.000 0.967 178 Q HN 0.551 nan 8.270 nan 0.000 0.486 179 T N -3.522 111.056 114.554 0.040 0.000 3.035 179 T HA 0.148 4.496 4.350 -0.003 0.000 0.268 179 T C 1.558 176.309 174.700 0.085 0.000 1.109 179 T CA 0.659 62.799 62.100 0.066 0.000 1.119 179 T CB -0.277 68.645 68.868 0.089 0.000 0.900 179 T HN 0.643 nan 8.240 nan 0.000 0.503 180 G N 1.195 110.066 108.800 0.118 0.000 2.155 180 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.257 180 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.257 180 G C 0.759 175.717 174.900 0.097 0.000 0.983 180 G CA 0.415 45.585 45.100 0.117 0.000 0.676 180 G HN 0.551 nan 8.290 nan 0.000 0.528 181 Q N -1.098 118.757 119.800 0.091 0.000 2.319 181 Q HA 0.364 4.702 4.340 -0.003 0.000 0.202 181 Q C 0.417 176.301 176.000 -0.194 0.000 0.896 181 Q CA 0.308 56.087 55.803 -0.039 0.000 0.942 181 Q CB 0.270 28.957 28.738 -0.086 0.000 1.083 181 Q HN 0.567 nan 8.270 nan 0.000 0.510 182 F N -1.407 118.610 119.950 0.111 0.000 2.470 182 F HA 0.196 4.722 4.527 -0.003 0.000 0.329 182 F C 1.089 176.963 175.800 0.124 0.000 1.072 182 F CA -0.775 57.300 58.000 0.127 0.000 0.989 182 F CB 1.364 40.410 39.000 0.077 0.000 1.193 182 F HN -0.158 nan 8.300 nan 0.000 0.481 183 C N -0.505 118.982 119.300 0.311 0.000 2.964 183 C HA 0.290 4.748 4.460 -0.003 0.000 0.358 183 C C 0.448 175.566 174.990 0.213 0.000 1.289 183 C CA 0.225 59.394 59.018 0.253 0.000 1.856 183 C CB -0.660 27.208 27.740 0.213 0.000 2.488 183 C HN 0.805 nan 8.230 nan 0.000 0.604 184 S N -0.281 115.549 115.700 0.217 0.000 2.625 184 S HA 0.818 5.286 4.470 -0.003 0.000 0.271 184 S C -1.375 173.282 174.600 0.095 0.000 1.161 184 S CA -0.546 57.739 58.200 0.140 0.000 0.820 184 S CB 1.282 64.561 63.200 0.133 0.000 1.137 184 S HN 0.212 nan 8.310 nan 0.000 0.470 185 I N 1.077 121.674 120.570 0.044 0.000 2.619 185 I HA 0.589 4.757 4.170 -0.003 0.000 0.292 185 I C -1.209 174.894 176.117 -0.023 0.000 1.100 185 I CA -0.729 60.574 61.300 0.005 0.000 1.043 185 I CB 2.052 40.099 38.000 0.079 0.000 1.239 185 I HN 0.747 nan 8.210 nan 0.000 0.420 186 I N 6.344 126.859 120.570 -0.091 0.000 2.647 186 I HA 0.592 4.760 4.170 -0.003 0.000 0.295 186 I C -1.684 174.448 176.117 0.026 0.000 1.078 186 I CA -0.525 60.706 61.300 -0.116 0.000 1.048 186 I CB 2.078 40.003 38.000 -0.125 0.000 1.239 186 I HN 0.660 nan 8.210 nan 0.000 0.421 187 Y N 3.057 123.354 120.300 -0.004 0.000 2.624 187 Y HA 0.686 5.235 4.550 -0.002 0.000 0.334 187 Y C -1.299 174.611 175.900 0.016 0.000 1.155 187 Y CA -1.112 56.993 58.100 0.008 0.000 1.046 187 Y CB 0.734 39.182 38.460 -0.019 0.000 1.316 187 Y HN 0.464 nan 8.280 nan 0.000 0.457 188 S N 1.717 117.498 115.700 0.135 0.000 2.509 188 S HA 0.707 5.175 4.470 -0.003 0.000 0.297 188 S C -1.188 173.506 174.600 0.157 0.000 1.118 188 S CA -0.577 57.668 58.200 0.075 0.000 1.074 188 S CB 1.669 64.926 63.200 0.095 0.000 1.038 188 S HN 0.829 nan 8.310 nan 0.000 0.498 189 N N 1.826 120.581 118.700 0.090 0.000 2.549 189 N HA 0.469 5.207 4.740 -0.003 0.000 0.290 189 N C -3.335 172.119 175.510 -0.094 0.000 1.122 189 N CA -1.508 51.551 53.050 0.014 0.000 0.885 189 N CB 1.682 40.238 38.487 0.114 0.000 1.455 189 N HN 0.288 nan 8.380 nan 0.000 0.521 190 P HA 0.049 nan 4.420 nan 0.000 0.268 190 P C -0.459 176.666 177.300 -0.292 0.000 1.208 190 P CA 0.017 62.781 63.100 -0.560 0.000 0.777 190 P CB 0.507 31.335 31.700 -1.453 0.000 0.875 191 N N 2.639 121.201 118.700 -0.229 0.000 2.488 191 N HA 0.029 4.767 4.740 -0.003 0.000 0.274 191 N C -0.586 174.986 175.510 0.104 0.000 1.111 191 N CA -0.241 52.801 53.050 -0.013 0.000 0.974 191 N CB 0.218 38.695 38.487 -0.016 0.000 1.089 191 N HN 0.269 nan 8.380 nan 0.000 0.465 192 N N 4.297 123.092 118.700 0.158 0.000 2.437 192 N HA 0.284 5.022 4.740 -0.003 0.000 0.259 192 N C -2.053 173.468 175.510 0.018 0.000 0.983 192 N CA -2.111 51.005 53.050 0.109 0.000 0.937 192 N CB 1.520 40.203 38.487 0.328 0.000 1.122 192 N HN 0.430 nan 8.380 nan 0.000 0.499 193 P HA 0.105 nan 4.420 nan 0.000 0.264 193 P C 0.690 177.901 177.300 -0.149 0.000 1.259 193 P CA 0.406 63.319 63.100 -0.311 0.000 0.841 193 P CB 0.321 31.856 31.700 -0.275 0.000 1.232 194 T N -7.215 107.292 114.554 -0.079 0.000 3.067 194 T HA -0.051 4.298 4.350 -0.003 0.000 0.257 194 T C 1.104 175.968 174.700 0.274 0.000 1.105 194 T CA -0.016 62.073 62.100 -0.019 0.000 1.104 194 T CB -1.000 67.679 68.868 -0.315 0.000 0.925 194 T HN 0.167 nan 8.240 nan 0.000 0.498 195 W N 1.678 123.006 121.300 0.046 0.000 2.589 195 W HA -0.263 4.395 4.660 -0.004 0.000 0.272 195 W C -0.700 175.853 176.519 0.057 0.000 1.060 195 W CA 0.195 57.583 57.345 0.072 0.000 0.533 195 W CB -1.468 28.072 29.460 0.133 0.000 2.084 195 W HN 0.471 nan 8.180 nan 0.000 1.371 196 Q N 0.256 120.080 119.800 0.039 0.000 2.395 196 Q HA 0.191 4.530 4.340 -0.003 0.000 0.271 196 Q C 0.444 176.355 176.000 -0.148 0.000 1.026 196 Q CA 0.884 56.677 55.803 -0.016 0.000 0.900 196 Q CB 1.042 29.802 28.738 0.037 0.000 1.266 196 Q HN 0.080 nan 8.270 nan 0.000 0.430 200 D N 0.071 120.461 120.400 -0.016 0.000 2.219 200 D HA -0.062 4.576 4.640 -0.003 0.000 0.205 200 D C 1.648 177.839 176.300 -0.183 0.000 0.970 200 D CA 1.351 55.339 54.000 -0.019 0.000 0.851 200 D CB 0.193 41.054 40.800 0.101 0.000 0.943 200 D HN 0.779 nan 8.370 nan 0.000 0.488 201 E N 1.171 121.296 120.200 -0.125 0.000 2.051 201 E HA -0.201 4.147 4.350 -0.003 0.000 0.192 201 E C 1.639 178.122 176.600 -0.196 0.000 0.991 201 E CA 1.080 57.389 56.400 -0.151 0.000 0.799 201 E CB 0.147 29.798 29.700 -0.083 0.000 0.748 201 E HN 0.263 nan 8.360 nan 0.000 0.449 202 E N 0.420 120.526 120.200 -0.158 0.000 2.077 202 E HA -0.168 4.181 4.350 -0.003 0.000 0.193 202 E C 2.305 178.772 176.600 -0.221 0.000 0.989 202 E CA 1.115 57.420 56.400 -0.158 0.000 0.800 202 E CB -0.074 29.548 29.700 -0.131 0.000 0.746 202 E HN 0.324 nan 8.360 nan 0.000 0.452 203 L N 0.594 121.665 121.223 -0.253 0.000 2.083 203 L HA -0.159 4.179 4.340 -0.003 0.000 0.209 203 L C 2.722 179.320 176.870 -0.454 0.000 1.083 203 L CA 0.993 55.694 54.840 -0.233 0.000 0.752 203 L CB -0.336 41.706 42.059 -0.028 0.000 0.899 203 L HN 0.075 nan 8.230 nan 0.000 0.433 204 R N 0.768 120.732 120.500 -0.894 0.000 2.075 204 R HA -0.150 4.188 4.340 -0.003 0.000 0.232 204 R C 2.328 178.443 176.300 -0.309 0.000 1.126 204 R CA 1.452 56.996 56.100 -0.927 0.000 0.963 204 R CB -0.214 29.602 30.300 -0.806 0.000 0.858 204 R HN 0.285 nan 8.270 nan 0.000 0.435 205 I N 0.676 121.111 120.570 -0.226 0.000 2.163 205 I HA -0.323 3.845 4.170 -0.003 0.000 0.243 205 I C 2.275 178.362 176.117 -0.050 0.000 1.085 205 I CA 1.405 62.643 61.300 -0.103 0.000 1.347 205 I CB -0.222 37.728 38.000 -0.083 0.000 1.044 205 I HN 0.226 nan 8.210 nan 0.000 0.408 206 I N 0.547 121.079 120.570 -0.064 0.000 2.179 206 I HA -0.220 3.948 4.170 -0.003 0.000 0.242 206 I C 2.678 178.833 176.117 0.063 0.000 1.088 206 I CA 1.701 63.001 61.300 0.001 0.000 1.357 206 I CB -0.919 37.064 38.000 -0.029 0.000 1.051 206 I HN 0.265 nan 8.210 nan 0.000 0.409 207 G N -0.018 108.825 108.800 0.072 0.000 2.421 207 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.216 207 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.216 207 G C 1.560 176.531 174.900 0.119 0.000 1.171 207 G CA 0.751 45.938 45.100 0.146 0.000 0.775 207 G HN 0.426 nan 8.290 nan 0.000 0.543 208 E N -0.136 120.111 120.200 0.078 0.000 2.077 208 E HA -0.057 4.291 4.350 -0.003 0.000 0.193 208 E C 2.530 179.173 176.600 0.071 0.000 0.989 208 E CA 0.592 57.030 56.400 0.065 0.000 0.800 208 E CB -0.157 29.563 29.700 0.033 0.000 0.746 208 E HN 0.456 nan 8.360 nan 0.000 0.452 209 L N 0.052 121.331 121.223 0.092 0.000 2.109 209 L HA -0.081 4.257 4.340 -0.003 0.000 0.207 209 L C 2.615 179.604 176.870 0.199 0.000 1.086 209 L CA 0.782 55.725 54.840 0.171 0.000 0.760 209 L CB -0.385 41.769 42.059 0.158 0.000 0.910 209 L HN 0.184 nan 8.230 nan 0.000 0.437 210 A N -0.220 122.687 122.820 0.144 0.000 1.902 210 A HA -0.198 4.120 4.320 -0.003 0.000 0.217 210 A C 2.365 180.021 177.584 0.119 0.000 1.181 210 A CA 2.365 54.488 52.037 0.142 0.000 0.623 210 A CB -0.864 18.218 19.000 0.137 0.000 0.818 210 A HN 0.361 nan 8.150 nan 0.000 0.443 211 T N -0.468 114.142 114.554 0.094 0.000 2.737 211 T HA -0.129 4.219 4.350 -0.003 0.000 0.265 211 T C 1.998 176.708 174.700 0.017 0.000 1.038 211 T CA 1.635 63.771 62.100 0.060 0.000 1.144 211 T CB -0.175 68.727 68.868 0.057 0.000 0.866 211 T HN 0.621 nan 8.240 nan 0.000 0.434 212 K N 0.273 120.663 120.400 -0.017 0.000 2.057 212 K HA -0.148 4.170 4.320 -0.003 0.000 0.207 212 K C 1.706 178.138 176.600 -0.280 0.000 1.049 212 K CA 1.339 57.527 56.287 -0.165 0.000 0.931 212 K CB -0.063 32.291 32.500 -0.243 0.000 0.714 212 K HN 0.450 nan 8.250 nan 0.000 0.440 213 H N -0.141 118.948 119.070 0.031 0.000 2.529 213 H HA 0.011 4.566 4.556 -0.003 0.000 0.277 213 H C -0.336 175.007 175.328 0.025 0.000 1.004 213 H CA 0.467 56.533 56.048 0.030 0.000 1.167 213 H CB 0.250 30.040 29.762 0.046 0.000 1.445 213 H HN 0.357 nan 8.280 nan 0.000 0.554 214 D N 1.529 121.986 120.400 0.095 0.000 2.812 214 D HA -0.159 4.479 4.640 -0.003 0.000 0.237 214 D C -0.270 176.104 176.300 0.124 0.000 1.162 214 D CA 0.615 54.666 54.000 0.086 0.000 0.740 214 D CB -1.253 39.567 40.800 0.034 0.000 1.000 214 D HN 0.254 nan 8.370 nan 0.000 0.416 215 V N -1.351 118.650 119.914 0.145 0.000 2.960 215 V HA 0.743 4.861 4.120 -0.003 0.000 0.315 215 V C 0.689 176.851 176.094 0.114 0.000 1.087 215 V CA -1.148 61.244 62.300 0.152 0.000 0.982 215 V CB 2.134 34.056 31.823 0.164 0.000 1.039 215 V HN 0.139 nan 8.190 nan 0.000 0.437 216 I N 2.140 122.761 120.570 0.086 0.000 2.336 216 I HA 0.444 4.612 4.170 -0.003 0.000 0.292 216 I C -0.452 175.694 176.117 0.048 0.000 0.991 216 I CA -0.805 60.509 61.300 0.024 0.000 1.227 216 I CB 1.865 39.821 38.000 -0.075 0.000 1.366 216 I HN 0.464 nan 8.210 nan 0.000 0.466 217 V N 7.713 127.670 119.914 0.071 0.000 2.406 217 V HA 0.320 4.438 4.120 -0.003 0.000 0.272 217 V C 0.219 176.322 176.094 0.015 0.000 1.043 217 V CA -0.387 61.962 62.300 0.082 0.000 0.915 217 V CB 1.094 33.021 31.823 0.173 0.000 0.988 217 V HN 0.459 nan 8.190 nan 0.000 0.466 218 I N 4.487 125.011 120.570 -0.077 0.000 2.297 218 I HA 0.336 4.504 4.170 -0.003 0.000 0.291 218 I C 0.381 176.308 176.117 -0.318 0.000 1.033 218 I CA 0.009 61.215 61.300 -0.156 0.000 1.253 218 I CB 0.968 38.843 38.000 -0.210 0.000 1.396 218 I HN 0.677 nan 8.210 nan 0.000 0.476 219 E N 5.946 125.966 120.200 -0.299 0.000 2.081 219 E HA 0.105 4.453 4.350 -0.003 0.000 0.276 219 E C -0.962 175.465 176.600 -0.289 0.000 0.950 219 E CA -0.676 55.436 56.400 -0.481 0.000 0.776 219 E CB 0.909 30.463 29.700 -0.244 0.000 1.094 219 E HN 0.406 nan 8.360 nan 0.000 0.402 220 D N 5.336 125.546 120.400 -0.317 0.000 2.411 220 D HA 0.102 4.740 4.640 -0.003 0.000 0.225 220 D C -0.152 176.095 176.300 -0.088 0.000 1.156 220 D CA -0.250 53.650 54.000 -0.168 0.000 0.874 220 D CB 0.565 41.275 40.800 -0.149 0.000 1.034 220 D HN 0.549 nan 8.370 nan 0.000 0.502 221 L N 3.491 124.693 121.223 -0.036 0.000 3.001 221 L HA 0.286 4.624 4.340 -0.003 0.000 0.234 221 L C 1.946 178.830 176.870 0.023 0.000 1.321 221 L CA -0.432 54.437 54.840 0.049 0.000 1.138 221 L CB 0.113 42.292 42.059 0.199 0.000 1.503 221 L HN 0.395 nan 8.230 nan 0.000 0.487 222 A N -0.418 122.336 122.820 -0.110 0.000 1.917 222 A HA -0.197 4.121 4.320 -0.003 0.000 0.219 222 A C 1.025 178.348 177.584 -0.436 0.000 1.182 222 A CA 1.429 53.268 52.037 -0.331 0.000 0.633 222 A CB -0.537 18.131 19.000 -0.554 0.000 0.819 222 A HN 0.499 nan 8.150 nan 0.000 0.448 223 Y N -0.966 119.312 120.300 -0.037 0.000 2.903 223 Y HA 0.370 4.918 4.550 -0.002 0.000 0.387 223 Y C 0.088 175.986 175.900 -0.003 0.000 1.189 223 Y CA -1.310 56.780 58.100 -0.017 0.000 1.856 223 Y CB -0.857 37.611 38.460 0.014 0.000 1.917 223 Y HN 0.286 nan 8.280 nan 0.000 0.448 224 F N 2.030 121.960 119.950 -0.033 0.000 2.593 224 F HA 0.326 4.852 4.527 -0.002 0.000 0.393 224 F C 1.193 177.043 175.800 0.083 0.000 1.037 224 F CA 1.032 59.014 58.000 -0.029 0.000 1.195 224 F CB -0.181 38.754 39.000 -0.109 0.000 1.034 224 F HN 0.578 nan 8.300 nan 0.000 0.552 228 F N 1.699 121.737 119.950 0.146 0.000 2.802 228 F HA 0.225 4.750 4.527 -0.003 0.000 0.300 228 F C 2.220 178.014 175.800 -0.010 0.000 1.168 228 F CA 0.164 58.194 58.000 0.049 0.000 1.433 228 F CB -0.161 38.902 39.000 0.106 0.000 1.115 228 F HN 0.199 nan 8.300 nan 0.000 0.582 229 R N 0.017 120.580 120.500 0.105 0.000 2.189 229 R HA -0.030 4.308 4.340 -0.003 0.000 0.218 229 R C 0.360 176.630 176.300 -0.050 0.000 1.074 229 R CA 0.805 56.930 56.100 0.043 0.000 0.991 229 R CB -0.027 30.296 30.300 0.039 0.000 0.883 229 R HN 0.092 nan 8.270 nan 0.000 0.457 230 K N -0.272 120.015 120.400 -0.188 0.000 2.313 230 K HA 0.195 4.514 4.320 -0.003 0.000 0.235 230 K C -0.982 175.386 176.600 -0.388 0.000 1.035 230 K CA -0.749 55.325 56.287 -0.354 0.000 0.868 230 K CB 1.033 33.121 32.500 -0.687 0.000 1.232 230 K HN -0.269 nan 8.250 nan 0.000 0.459 231 D N 0.841 121.037 120.400 -0.341 0.000 2.446 231 D HA 0.183 4.821 4.640 -0.003 0.000 0.251 231 D C -0.797 175.426 176.300 -0.128 0.000 1.137 231 D CA -0.347 53.539 54.000 -0.190 0.000 0.890 231 D CB 0.303 41.089 40.800 -0.023 0.000 1.071 231 D HN 0.397 nan 8.370 nan 0.000 0.528 232 Y N 1.068 121.393 120.300 0.043 0.000 2.532 232 Y HA 0.086 4.634 4.550 -0.003 0.000 0.283 232 Y C 2.156 178.171 175.900 0.192 0.000 1.181 232 Y CA -0.165 57.994 58.100 0.099 0.000 1.256 232 Y CB -0.105 38.433 38.460 0.130 0.000 1.112 232 Y HN 0.338 nan 8.280 nan 0.000 0.521 233 S N -1.607 114.099 115.700 0.011 0.000 2.575 233 S HA 0.051 4.520 4.470 -0.003 0.000 0.215 233 S C 0.196 174.721 174.600 -0.126 0.000 0.966 233 S CA -0.126 57.965 58.200 -0.182 0.000 0.911 233 S CB -0.444 62.343 63.200 -0.689 0.000 0.780 233 S HN 0.276 nan 8.310 nan 0.000 0.514 234 H N 3.469 122.616 119.070 0.128 0.000 2.519 234 H HA 0.432 4.986 4.556 -0.003 0.000 0.316 234 H C -2.743 172.463 175.328 -0.204 0.000 1.065 234 H CA -2.136 53.917 56.048 0.008 0.000 1.264 234 H CB 0.948 30.684 29.762 -0.044 0.000 1.413 234 H HN 0.316 nan 8.280 nan 0.000 0.465 235 P HA 0.061 nan 4.420 nan 0.000 0.275 235 P C 0.893 178.060 177.300 -0.220 0.000 1.227 235 P CA 0.232 63.000 63.100 -0.553 0.000 0.781 235 P CB 1.061 32.605 31.700 -0.260 0.000 0.906 236 G N 1.522 110.227 108.800 -0.158 0.000 2.155 236 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.257 236 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.257 236 G C -0.144 174.799 174.900 0.072 0.000 0.983 236 G CA 0.618 45.736 45.100 0.030 0.000 0.676 236 G HN 0.839 nan 8.290 nan 0.000 0.528 237 E N -0.533 119.621 120.200 -0.078 0.000 2.390 237 E HA 0.659 5.007 4.350 -0.003 0.000 0.277 237 E C -3.134 173.095 176.600 -0.618 0.000 0.939 237 E CA -2.570 53.724 56.400 -0.177 0.000 0.769 237 E CB 2.518 32.152 29.700 -0.110 0.000 1.251 237 E HN 0.108 nan 8.360 nan 0.000 0.450 238 P HA 0.103 nan 4.420 nan 0.000 0.272 238 P C -0.143 176.978 177.300 -0.298 0.000 1.230 238 P CA -0.330 62.391 63.100 -0.631 0.000 0.788 238 P CB 0.806 32.381 31.700 -0.208 0.000 0.949 239 L N 1.185 122.311 121.223 -0.162 0.000 2.453 239 L HA 0.249 4.587 4.340 -0.003 0.000 0.261 239 L C 0.324 177.105 176.870 -0.149 0.000 1.179 239 L CA -0.315 54.473 54.840 -0.086 0.000 0.813 239 L CB -0.207 41.963 42.059 0.185 0.000 1.110 239 L HN 0.347 nan 8.230 nan 0.000 0.466 240 Y N -0.570 119.811 120.300 0.134 0.000 2.528 240 Y HA 0.282 4.831 4.550 -0.003 0.000 0.335 240 Y C 0.189 175.832 175.900 -0.427 0.000 1.093 240 Y CA -0.973 57.112 58.100 -0.025 0.000 1.134 240 Y CB 1.157 39.582 38.460 -0.059 0.000 1.253 240 Y HN 0.441 nan 8.280 nan 0.000 0.478 241 Q N 4.308 123.854 119.800 -0.424 0.000 2.269 241 Q HA 0.134 4.473 4.340 -0.003 0.000 0.300 241 Q C -2.640 173.097 176.000 -0.437 0.000 1.070 241 Q CA -1.138 54.146 55.803 -0.865 0.000 0.957 241 Q CB 0.353 28.691 28.738 -0.666 0.000 1.131 241 Q HN 0.205 nan 8.270 nan 0.000 0.377 242 P HA 0.147 nan 4.420 nan 0.000 0.271 242 P C -1.241 176.010 177.300 -0.082 0.000 1.218 242 P CA -0.282 62.734 63.100 -0.141 0.000 0.780 242 P CB 1.417 33.086 31.700 -0.052 0.000 0.901 243 S N 1.007 116.693 115.700 -0.023 0.000 2.533 243 S HA 0.174 4.642 4.470 -0.003 0.000 0.271 243 S C 0.527 175.155 174.600 0.046 0.000 1.143 243 S CA -0.683 57.508 58.200 -0.015 0.000 0.891 243 S CB 1.369 64.499 63.200 -0.117 0.000 1.105 243 S HN 0.136 nan 8.310 nan 0.000 0.468 244 V N 4.455 124.437 119.914 0.113 0.000 2.867 244 V HA -0.001 4.118 4.120 -0.003 0.000 0.260 244 V C 2.348 178.437 176.094 -0.008 0.000 1.099 244 V CA 2.652 65.069 62.300 0.196 0.000 1.122 244 V CB -0.874 31.100 31.823 0.251 0.000 0.708 244 V HN 0.968 nan 8.190 nan 0.000 0.490 245 A N 0.127 122.743 122.820 -0.340 0.000 2.076 245 A HA -0.208 4.110 4.320 -0.003 0.000 0.220 245 A C 1.906 179.262 177.584 -0.380 0.000 1.160 245 A CA 1.827 53.419 52.037 -0.740 0.000 0.653 245 A CB -0.630 17.631 19.000 -1.231 0.000 0.801 245 A HN 0.676 nan 8.150 nan 0.000 0.455 246 N N -1.553 116.903 118.700 -0.406 0.000 2.512 246 N HA -0.076 4.662 4.740 -0.003 0.000 0.183 246 N C 0.124 175.239 175.510 -0.658 0.000 1.073 246 N CA 1.097 53.782 53.050 -0.607 0.000 0.911 246 N CB -0.115 37.808 38.487 -0.940 0.000 0.964 246 N HN 0.711 nan 8.380 nan 0.000 0.447 247 Y N -1.345 118.944 120.300 -0.019 0.000 2.563 247 Y HA 0.317 4.865 4.550 -0.002 0.000 0.250 247 Y C 0.667 176.594 175.900 0.045 0.000 1.126 247 Y CA -0.352 57.755 58.100 0.012 0.000 1.231 247 Y CB 0.809 39.273 38.460 0.008 0.000 1.288 247 Y HN -0.248 nan 8.280 nan 0.000 0.537 248 T N -1.223 113.438 114.554 0.178 0.000 2.830 248 T HA 0.213 4.561 4.350 -0.003 0.000 0.322 248 T C -0.713 174.144 174.700 0.262 0.000 1.501 248 T CA -0.460 61.754 62.100 0.189 0.000 1.036 248 T CB 1.301 70.290 68.868 0.201 0.000 1.379 248 T HN -0.081 nan 8.240 nan 0.000 0.493 249 D N 1.369 121.881 120.400 0.186 0.000 2.360 249 D HA 0.153 4.791 4.640 -0.003 0.000 0.210 249 D C 0.009 176.298 176.300 -0.019 0.000 1.047 249 D CA 0.222 54.302 54.000 0.134 0.000 0.854 249 D CB 0.224 41.045 40.800 0.034 0.000 0.936 249 D HN 0.323 nan 8.370 nan 0.000 0.514 250 N N 1.415 120.157 118.700 0.069 0.000 3.034 250 N HA 0.116 4.854 4.740 -0.003 0.000 0.265 250 N C -0.816 174.728 175.510 0.058 0.000 1.166 250 N CA -0.181 52.862 53.050 -0.011 0.000 1.081 250 N CB -0.357 38.154 38.487 0.042 0.000 1.378 250 N HN 0.244 nan 8.380 nan 0.000 0.520 251 Y N -1.534 118.745 120.300 -0.035 0.000 2.562 251 Y HA 0.727 5.275 4.550 -0.003 0.000 0.345 251 Y C -1.101 174.777 175.900 -0.038 0.000 1.045 251 Y CA -1.419 56.665 58.100 -0.026 0.000 1.028 251 Y CB 1.346 39.809 38.460 0.006 0.000 1.297 251 Y HN -0.046 nan 8.280 nan 0.000 0.463 252 I N 3.874 124.543 120.570 0.165 0.000 2.478 252 I HA 0.343 4.512 4.170 -0.003 0.000 0.287 252 I C -1.226 174.966 176.117 0.125 0.000 1.042 252 I CA -0.780 60.589 61.300 0.114 0.000 1.067 252 I CB 1.988 40.007 38.000 0.032 0.000 1.233 252 I HN 0.543 nan 8.210 nan 0.000 0.431 253 L N 6.124 127.440 121.223 0.154 0.000 2.262 253 L HA 0.626 4.964 4.340 -0.003 0.000 0.288 253 L C 0.365 177.250 176.870 0.025 0.000 1.035 253 L CA -0.599 54.287 54.840 0.077 0.000 0.820 253 L CB 1.426 43.545 42.059 0.101 0.000 1.204 253 L HN 0.634 nan 8.230 nan 0.000 0.424 254 A N 4.673 127.476 122.820 -0.028 0.000 2.269 254 A HA 0.544 4.862 4.320 -0.003 0.000 0.302 254 A C -0.670 176.886 177.584 -0.046 0.000 1.266 254 A CA -0.349 51.656 52.037 -0.053 0.000 0.894 254 A CB 0.556 19.498 19.000 -0.096 0.000 1.147 254 A HN 0.575 nan 8.150 nan 0.000 0.537 255 L N 3.460 124.646 121.223 -0.061 0.000 2.294 255 L HA 0.537 4.875 4.340 -0.003 0.000 0.283 255 L C 0.255 177.053 176.870 -0.121 0.000 1.015 255 L CA 0.201 54.988 54.840 -0.088 0.000 0.831 255 L CB 1.374 43.341 42.059 -0.154 0.000 1.217 255 L HN 0.585 nan 8.230 nan 0.000 0.420 256 S N 1.710 117.345 115.700 -0.109 0.000 2.616 256 S HA 0.384 4.852 4.470 -0.003 0.000 0.277 256 S C 1.148 175.712 174.600 -0.061 0.000 1.234 256 S CA 0.059 58.197 58.200 -0.103 0.000 1.028 256 S CB 1.160 64.276 63.200 -0.141 0.000 0.988 256 S HN 0.813 nan 8.310 nan 0.000 0.522 257 S N 2.526 118.211 115.700 -0.025 0.000 2.524 257 S HA 0.170 4.638 4.470 -0.003 0.000 0.216 257 S C 0.800 175.502 174.600 0.170 0.000 0.987 257 S CA -0.261 57.988 58.200 0.081 0.000 0.909 257 S CB -0.243 62.958 63.200 0.002 0.000 0.781 257 S HN 0.511 nan 8.310 nan 0.000 0.521 261 F N 1.259 121.271 119.950 0.102 0.000 2.724 261 F HA 0.342 4.868 4.527 -0.003 0.000 0.310 261 F C 1.138 177.053 175.800 0.191 0.000 1.107 261 F CA 0.523 58.584 58.000 0.103 0.000 1.218 261 F CB 0.763 39.703 39.000 -0.100 0.000 1.042 261 F HN 0.033 nan 8.300 nan 0.000 0.540 262 S N 0.327 116.208 115.700 0.303 0.000 3.559 262 S HA -0.306 4.162 4.470 -0.003 0.000 0.369 262 S C -0.063 174.743 174.600 0.344 0.000 0.987 262 S CA 0.628 59.009 58.200 0.301 0.000 1.187 262 S CB -1.959 61.414 63.200 0.289 0.000 0.914 262 S HN 0.546 nan 8.310 nan 0.000 0.480 263 Y N -0.782 119.591 120.300 0.122 0.000 2.715 263 Y HA 0.550 5.098 4.550 -0.003 0.000 0.255 263 Y C 1.459 177.389 175.900 0.051 0.000 1.139 263 Y CA -0.173 57.975 58.100 0.080 0.000 1.151 263 Y CB -0.198 38.303 38.460 0.069 0.000 1.201 263 Y HN 0.402 nan 8.280 nan 0.000 0.556 264 A N -0.201 122.685 122.820 0.110 0.000 1.940 264 A HA -0.161 4.157 4.320 -0.003 0.000 0.219 264 A C 2.457 180.048 177.584 0.012 0.000 1.176 264 A CA 2.050 54.125 52.037 0.064 0.000 0.631 264 A CB -1.087 17.960 19.000 0.078 0.000 0.814 264 A HN 0.574 nan 8.150 nan 0.000 0.446 265 G N -1.510 107.264 108.800 -0.042 0.000 2.448 265 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.219 265 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.219 265 G C 1.388 176.232 174.900 -0.092 0.000 1.127 265 G CA 0.782 45.843 45.100 -0.065 0.000 0.766 265 G HN 0.485 nan 8.290 nan 0.000 0.552 266 Q N -0.090 119.613 119.800 -0.161 0.000 2.444 266 Q HA 0.057 4.395 4.340 -0.003 0.000 0.206 266 Q C 0.399 176.396 176.000 -0.005 0.000 0.948 266 Q CA -0.035 55.697 55.803 -0.119 0.000 0.946 266 Q CB 0.134 28.724 28.738 -0.247 0.000 1.027 266 Q HN 0.281 nan 8.270 nan 0.000 0.513 267 R N 0.177 120.684 120.500 0.012 0.000 3.127 267 R HA -0.207 4.131 4.340 -0.003 0.000 0.247 267 R C -0.469 175.850 176.300 0.032 0.000 0.896 267 R CA 0.327 56.442 56.100 0.024 0.000 0.624 267 R CB -2.680 27.629 30.300 0.014 0.000 1.154 267 R HN 0.210 nan 8.270 nan 0.000 0.474 268 I N -1.118 119.480 120.570 0.047 0.000 2.607 268 I HA 0.737 4.906 4.170 -0.003 0.000 0.290 268 I C 0.172 176.276 176.117 -0.021 0.000 1.129 268 I CA -0.149 61.164 61.300 0.021 0.000 1.042 268 I CB 2.250 40.280 38.000 0.051 0.000 1.242 268 I HN 0.383 nan 8.210 nan 0.000 0.421 269 G N 4.848 113.614 108.800 -0.056 0.000 2.727 269 G HA2 0.707 4.665 3.960 -0.003 0.000 0.289 269 G HA3 0.707 4.665 3.960 -0.003 0.000 0.289 269 G C -2.141 172.696 174.900 -0.106 0.000 1.418 269 G CA -0.662 44.383 45.100 -0.092 0.000 0.818 269 G HN 0.740 nan 8.290 nan 0.000 0.486 270 V N 0.024 119.866 119.914 -0.120 0.000 2.808 270 V HA 0.686 4.804 4.120 -0.003 0.000 0.308 270 V C -0.614 175.437 176.094 -0.071 0.000 1.099 270 V CA -0.718 61.519 62.300 -0.104 0.000 0.920 270 V CB 1.577 33.315 31.823 -0.142 0.000 1.014 270 V HN 0.723 nan 8.190 nan 0.000 0.425 274 S N 3.210 118.635 115.700 -0.459 0.000 2.626 274 S HA 0.033 4.501 4.470 -0.003 0.000 0.303 274 S C 1.442 175.908 174.600 -0.224 0.000 1.256 274 S CA 0.913 58.674 58.200 -0.732 0.000 1.069 274 S CB 0.809 63.240 63.200 -1.281 0.000 0.807 274 S HN 0.903 nan 8.310 nan 0.000 0.500 275 G N 4.828 113.564 108.800 -0.107 0.000 2.440 275 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.218 275 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.218 275 G C 1.391 176.290 174.900 -0.002 0.000 1.154 275 G CA 0.854 45.932 45.100 -0.036 0.000 0.767 275 G HN 0.806 nan 8.290 nan 0.000 0.552 276 K N -0.457 119.914 120.400 -0.049 0.000 2.097 276 K HA 0.018 4.336 4.320 -0.003 0.000 0.206 276 K C 2.343 178.913 176.600 -0.049 0.000 1.049 276 K CA 0.850 57.112 56.287 -0.041 0.000 0.933 276 K CB -0.271 32.198 32.500 -0.053 0.000 0.717 276 K HN 0.268 nan 8.250 nan 0.000 0.442 277 L N 0.405 121.561 121.223 -0.112 0.000 2.046 277 L HA -0.190 4.149 4.340 -0.003 0.000 0.208 277 L C 2.122 179.003 176.870 0.019 0.000 1.077 277 L CA 1.641 56.394 54.840 -0.145 0.000 0.747 277 L CB -0.670 41.189 42.059 -0.333 0.000 0.896 277 L HN 0.136 nan 8.230 nan 0.000 0.432 278 Y N 0.530 120.825 120.300 -0.009 0.000 2.165 278 Y HA -0.234 4.314 4.550 -0.003 0.000 0.286 278 Y C 2.242 178.201 175.900 0.099 0.000 1.155 278 Y CA 2.105 60.272 58.100 0.111 0.000 1.164 278 Y CB 0.109 38.591 38.460 0.036 0.000 0.978 278 Y HN 0.324 nan 8.280 nan 0.000 0.513 279 E N 0.366 120.688 120.200 0.203 0.000 2.478 279 E HA -0.025 4.323 4.350 -0.003 0.000 0.194 279 E C 0.512 177.133 176.600 0.035 0.000 1.045 279 E CA 0.133 56.601 56.400 0.113 0.000 0.868 279 E CB -0.302 29.449 29.700 0.084 0.000 0.885 279 E HN 0.360 nan 8.360 nan 0.000 0.505 280 R N 1.950 122.458 120.500 0.012 0.000 2.489 280 R HA 0.020 4.358 4.340 -0.003 0.000 0.287 280 R C -0.309 175.921 176.300 -0.117 0.000 1.053 280 R CA 0.174 56.206 56.100 -0.114 0.000 1.036 280 R CB 0.405 30.567 30.300 -0.231 0.000 0.966 280 R HN -0.106 nan 8.270 nan 0.000 0.432 281 E N 3.988 124.075 120.200 -0.188 0.000 2.152 281 E HA 0.070 4.418 4.350 -0.003 0.000 0.285 281 E C -1.348 175.131 176.600 -0.201 0.000 1.043 281 E CA -0.108 56.226 56.400 -0.110 0.000 0.839 281 E CB 0.827 30.487 29.700 -0.067 0.000 1.069 281 E HN 0.475 nan 8.360 nan 0.000 0.399 282 Y N 3.599 123.905 120.300 0.009 0.000 2.447 282 Y HA 0.208 4.756 4.550 -0.003 0.000 0.325 282 Y C -1.818 174.081 175.900 -0.001 0.000 0.976 282 Y CA -2.340 55.753 58.100 -0.010 0.000 1.280 282 Y CB 1.405 39.853 38.460 -0.020 0.000 1.104 282 Y HN 0.524 nan 8.280 nan 0.000 0.486 283 P HA -0.176 nan 4.420 nan 0.000 0.217 283 P C 0.708 178.062 177.300 0.090 0.000 1.148 283 P CA 1.611 64.763 63.100 0.088 0.000 0.828 283 P CB 0.419 32.157 31.700 0.064 0.000 0.783 284 D N -1.293 119.166 120.400 0.097 0.000 2.350 284 D HA -0.048 4.590 4.640 -0.003 0.000 0.216 284 D C 1.703 178.051 176.300 0.080 0.000 0.968 284 D CA 0.693 54.733 54.000 0.068 0.000 0.894 284 D CB -0.432 40.396 40.800 0.046 0.000 0.909 284 D HN 0.263 nan 8.370 nan 0.000 0.520 285 L N 0.319 121.617 121.223 0.125 0.000 2.418 285 L HA 0.014 4.352 4.340 -0.003 0.000 0.218 285 L C 2.082 179.074 176.870 0.203 0.000 1.125 285 L CA 0.492 55.463 54.840 0.219 0.000 0.835 285 L CB -0.132 42.034 42.059 0.179 0.000 0.953 285 L HN -0.048 nan 8.230 nan 0.000 0.454 286 E N 0.448 120.714 120.200 0.111 0.000 2.077 286 E HA -0.276 4.072 4.350 -0.003 0.000 0.193 286 E C 1.918 178.539 176.600 0.034 0.000 0.989 286 E CA 1.209 57.655 56.400 0.077 0.000 0.800 286 E CB 0.026 29.757 29.700 0.052 0.000 0.746 286 E HN 0.467 nan 8.360 nan 0.000 0.452 287 E N 0.772 120.974 120.200 0.003 0.000 2.058 287 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 287 E C 2.096 178.636 176.600 -0.099 0.000 0.997 287 E CA 1.813 58.190 56.400 -0.039 0.000 0.801 287 E CB 0.047 29.721 29.700 -0.043 0.000 0.746 287 E HN 0.213 nan 8.360 nan 0.000 0.450 288 S N -1.346 114.235 115.700 -0.197 0.000 2.458 288 S HA 0.021 4.490 4.470 -0.003 0.000 0.223 288 S C 1.410 175.709 174.600 -0.502 0.000 1.019 288 S CA 0.108 58.062 58.200 -0.409 0.000 0.937 288 S CB -0.088 62.734 63.200 -0.630 0.000 0.788 288 S HN 0.272 nan 8.310 nan 0.000 0.511 289 F N 1.411 121.341 119.950 -0.034 0.000 2.727 289 F HA 0.482 5.007 4.527 -0.003 0.000 0.302 289 F C 1.918 177.702 175.800 -0.028 0.000 1.107 289 F CA -0.104 57.873 58.000 -0.039 0.000 1.277 289 F CB -0.175 38.782 39.000 -0.071 0.000 1.079 289 F HN 0.333 nan 8.300 nan 0.000 0.594 290 G N 1.252 110.127 108.800 0.125 0.000 2.179 290 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.257 290 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.257 290 G C 0.130 175.072 174.900 0.070 0.000 1.010 290 G CA -0.070 45.074 45.100 0.074 0.000 0.736 290 G HN 0.191 nan 8.290 nan 0.000 0.513 291 R N -1.434 119.118 120.500 0.087 0.000 2.771 291 R HA 0.642 4.980 4.340 -0.003 0.000 0.274 291 R C 0.506 176.831 176.300 0.042 0.000 0.987 291 R CA -0.834 55.287 56.100 0.035 0.000 0.908 291 R CB 1.256 31.545 30.300 -0.019 0.000 1.213 291 R HN 0.242 nan 8.270 nan 0.000 0.468 292 L N 0.991 122.229 121.223 0.025 0.000 2.362 292 L HA 0.304 4.642 4.340 -0.003 0.000 0.204 292 L C 0.370 177.271 176.870 0.053 0.000 1.060 292 L CA 1.210 56.077 54.840 0.046 0.000 0.827 292 L CB 0.092 42.170 42.059 0.032 0.000 1.027 292 L HN 0.391 nan 8.230 nan 0.000 0.474 293 R N -0.193 120.313 120.500 0.010 0.000 2.442 293 R HA 0.025 4.363 4.340 -0.003 0.000 0.291 293 R C 0.874 177.154 176.300 -0.033 0.000 1.069 293 R CA 0.026 56.132 56.100 0.010 0.000 1.022 293 R CB 0.309 30.595 30.300 -0.023 0.000 0.976 293 R HN 0.165 nan 8.270 nan 0.000 0.443 294 F N 3.006 122.919 119.950 -0.062 0.000 2.063 294 F HA -0.248 4.277 4.527 -0.003 0.000 0.298 294 F C 2.111 177.663 175.800 -0.412 0.000 1.109 294 F CA 2.500 60.412 58.000 -0.145 0.000 1.212 294 F CB -0.405 38.598 39.000 0.006 0.000 0.973 294 F HN 0.713 nan 8.300 nan 0.000 0.480 295 G N -0.787 107.667 108.800 -0.576 0.000 2.422 295 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.218 295 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.218 295 G C 1.496 175.828 174.900 -0.946 0.000 1.146 295 G CA 0.908 45.108 45.100 -1.500 0.000 0.769 295 G HN 0.491 nan 8.290 nan 0.000 0.547 296 E N 0.524 120.392 120.200 -0.552 0.000 2.072 296 E HA 0.010 4.358 4.350 -0.003 0.000 0.191 296 E C 2.959 179.385 176.600 -0.290 0.000 0.985 296 E CA 0.646 56.883 56.400 -0.272 0.000 0.801 296 E CB -0.172 29.446 29.700 -0.137 0.000 0.750 296 E HN 0.397 nan 8.360 nan 0.000 0.452 297 A N 1.519 124.105 122.820 -0.389 0.000 1.908 297 A HA -0.175 4.143 4.320 -0.003 0.000 0.218 297 A C 2.187 179.372 177.584 -0.666 0.000 1.181 297 A CA 1.097 52.829 52.037 -0.509 0.000 0.627 297 A CB -0.597 17.998 19.000 -0.674 0.000 0.818 297 A HN 0.260 nan 8.150 nan 0.000 0.445 298 L N -1.299 119.488 121.223 -0.726 0.000 2.044 298 L HA -0.069 4.269 4.340 -0.003 0.000 0.205 298 L C 2.685 179.373 176.870 -0.302 0.000 1.075 298 L CA 1.968 56.449 54.840 -0.600 0.000 0.747 298 L CB -0.173 41.477 42.059 -0.683 0.000 0.903 298 L HN 0.401 nan 8.230 nan 0.000 0.435 299 S N -1.628 113.933 115.700 -0.231 0.000 2.412 299 S HA -0.060 4.409 4.470 -0.003 0.000 0.223 299 S C 1.940 176.509 174.600 -0.052 0.000 1.048 299 S CA 1.053 59.204 58.200 -0.081 0.000 0.954 299 S CB -0.035 63.176 63.200 0.020 0.000 0.840 299 S HN 0.526 nan 8.310 nan 0.000 0.503 300 S N 0.336 115.989 115.700 -0.079 0.000 2.436 300 S HA 0.095 4.564 4.470 -0.003 0.000 0.228 300 S C 1.855 176.468 174.600 0.022 0.000 1.014 300 S CA 0.932 59.094 58.200 -0.064 0.000 0.950 300 S CB -0.063 63.092 63.200 -0.075 0.000 0.784 300 S HN 0.525 nan 8.310 nan 0.000 0.504 301 S N 0.968 116.686 115.700 0.029 0.000 2.738 301 S HA 0.370 4.838 4.470 -0.003 0.000 0.216 301 S C 2.061 176.755 174.600 0.156 0.000 0.968 301 S CA 0.527 58.804 58.200 0.129 0.000 0.879 301 S CB -0.702 62.576 63.200 0.130 0.000 0.837 301 S HN 0.388 nan 8.310 nan 0.000 0.622 302 A N 2.053 124.917 122.820 0.075 0.000 1.851 302 A HA 0.060 4.378 4.320 -0.003 0.000 0.216 302 A C 2.220 179.863 177.584 0.099 0.000 1.195 302 A CA 1.636 53.745 52.037 0.120 0.000 0.622 302 A CB -1.233 17.751 19.000 -0.026 0.000 0.831 302 A HN 0.569 nan 8.150 nan 0.000 0.444 303 L N -1.985 119.269 121.223 0.052 0.000 2.083 303 L HA -0.194 4.144 4.340 -0.003 0.000 0.209 303 L C 2.626 179.569 176.870 0.122 0.000 1.083 303 L CA 1.635 56.518 54.840 0.072 0.000 0.752 303 L CB -0.562 41.520 42.059 0.038 0.000 0.899 303 L HN 0.622 nan 8.230 nan 0.000 0.433 304 Y N 0.835 121.129 120.300 -0.011 0.000 2.181 304 Y HA -0.262 4.286 4.550 -0.003 0.000 0.288 304 Y C 2.427 178.326 175.900 -0.003 0.000 1.146 304 Y CA 1.163 59.254 58.100 -0.016 0.000 1.164 304 Y CB -0.433 38.011 38.460 -0.027 0.000 0.982 304 Y HN 0.101 nan 8.280 nan 0.000 0.515 305 A N -0.068 122.726 122.820 -0.043 0.000 1.969 305 A HA -0.084 4.234 4.320 -0.003 0.000 0.218 305 A C 2.326 179.872 177.584 -0.064 0.000 1.169 305 A CA 1.492 53.455 52.037 -0.123 0.000 0.635 305 A CB -1.002 17.986 19.000 -0.019 0.000 0.810 305 A HN 0.531 nan 8.150 nan 0.000 0.445 306 L N -0.487 120.738 121.223 0.004 0.000 2.093 306 L HA -0.093 4.245 4.340 -0.003 0.000 0.208 306 L C 2.039 178.894 176.870 -0.026 0.000 1.085 306 L CA 1.646 56.488 54.840 0.002 0.000 0.755 306 L CB -0.044 42.041 42.059 0.042 0.000 0.904 306 L HN 0.631 nan 8.230 nan 0.000 0.435 307 S N -4.701 110.992 115.700 -0.012 0.000 2.631 307 S HA 0.040 4.508 4.470 -0.003 0.000 0.248 307 S C 0.552 175.171 174.600 0.033 0.000 0.949 307 S CA 0.168 58.367 58.200 -0.001 0.000 1.470 307 S CB 0.323 63.526 63.200 0.006 0.000 1.248 307 S HN 0.099 nan 8.310 nan 0.000 0.662 308 S N 1.288 117.015 115.700 0.045 0.000 3.614 308 S HA 0.211 4.679 4.470 -0.003 0.000 0.360 308 S C 1.033 175.727 174.600 0.155 0.000 1.023 308 S CA 1.339 59.628 58.200 0.149 0.000 1.114 308 S CB -1.857 61.399 63.200 0.093 0.000 0.907 308 S HN 2.367 nan 8.310 nan 0.000 0.470 309 G N -0.516 108.345 108.800 0.103 0.000 2.631 309 G HA2 0.433 4.391 3.960 -0.003 0.000 0.504 309 G HA3 0.433 4.391 3.960 -0.003 0.000 0.504 309 G C -0.459 174.459 174.900 0.031 0.000 1.306 309 G CA -0.314 44.816 45.100 0.051 0.000 0.897 309 G HN 1.654 nan 8.290 nan 0.000 0.520 310 A N -0.813 122.009 122.820 0.003 0.000 2.337 310 A HA 0.884 5.202 4.320 -0.003 0.000 0.331 310 A C 0.677 178.271 177.584 0.016 0.000 1.137 310 A CA 0.624 52.666 52.037 0.007 0.000 0.807 310 A CB 0.934 19.931 19.000 -0.005 0.000 1.250 310 A HN 1.853 nan 8.150 nan 0.000 0.468 311 T N 1.526 116.104 114.554 0.038 0.000 2.849 311 T HA -0.042 4.306 4.350 -0.003 0.000 0.289 311 T C 1.258 176.039 174.700 0.134 0.000 1.010 311 T CA 1.163 63.306 62.100 0.071 0.000 1.161 311 T CB -0.280 68.624 68.868 0.059 0.000 0.989 311 T HN 0.786 nan 8.240 nan 0.000 0.523 312 H N 2.587 121.695 119.070 0.064 0.000 2.353 312 H HA -0.135 4.420 4.556 -0.003 0.000 0.300 312 H C 2.446 177.893 175.328 0.199 0.000 1.090 312 H CA 1.493 57.607 56.048 0.111 0.000 1.327 312 H CB 0.243 30.077 29.762 0.119 0.000 1.383 312 H HN 0.716 nan 8.280 nan 0.000 0.508 313 S N 0.185 116.055 115.700 0.283 0.000 2.382 313 S HA -0.144 4.325 4.470 -0.003 0.000 0.228 313 S C 2.325 177.069 174.600 0.241 0.000 1.027 313 S CA 0.786 59.120 58.200 0.223 0.000 0.991 313 S CB -0.382 62.882 63.200 0.106 0.000 0.823 313 S HN 0.497 nan 8.310 nan 0.000 0.469 314 A N 1.593 124.526 122.820 0.188 0.000 1.930 314 A HA -0.058 4.261 4.320 -0.003 0.000 0.217 314 A C 2.368 180.034 177.584 0.136 0.000 1.175 314 A CA 1.296 53.444 52.037 0.186 0.000 0.627 314 A CB -0.730 18.350 19.000 0.134 0.000 0.815 314 A HN 0.666 nan 8.150 nan 0.000 0.443 315 Q N -1.613 118.244 119.800 0.094 0.000 2.084 315 Q HA -0.241 4.097 4.340 -0.003 0.000 0.202 315 Q C 1.944 177.898 176.000 -0.078 0.000 0.978 315 Q CA 1.701 57.485 55.803 -0.032 0.000 0.844 315 Q CB -0.249 28.445 28.738 -0.073 0.000 0.898 315 Q HN 0.894 nan 8.270 nan 0.000 0.426 316 W N 1.155 122.464 121.300 0.015 0.000 2.381 316 W HA -0.036 4.622 4.660 -0.003 0.000 0.301 316 W C 1.575 178.048 176.519 -0.077 0.000 1.205 316 W CA 0.731 58.058 57.345 -0.030 0.000 1.285 316 W CB -0.518 28.924 29.460 -0.030 0.000 1.133 316 W HN 0.112 nan 8.180 nan 0.000 0.521 323 K N 1.800 122.185 120.400 -0.025 0.000 2.063 323 K HA -0.122 4.196 4.320 -0.003 0.000 0.208 323 K C 1.868 178.552 176.600 0.139 0.000 1.048 323 K CA 1.837 58.167 56.287 0.072 0.000 0.928 323 K CB 0.022 32.547 32.500 0.041 0.000 0.713 323 K HN 0.340 nan 8.250 nan 0.000 0.442 324 A N 0.754 123.646 122.820 0.119 0.000 1.933 324 A HA -0.183 4.135 4.320 -0.003 0.000 0.218 324 A C 2.423 180.207 177.584 0.333 0.000 1.175 324 A CA 1.722 53.876 52.037 0.195 0.000 0.628 324 A CB -0.984 18.106 19.000 0.149 0.000 0.814 324 A HN 0.580 nan 8.150 nan 0.000 0.444 325 C N -0.335 119.210 119.300 0.408 0.000 2.453 325 C HA -0.078 4.380 4.460 -0.003 0.000 0.277 325 C C 2.655 178.038 174.990 0.655 0.000 1.262 325 C CA 1.059 60.412 59.018 0.559 0.000 1.718 325 C CB -1.447 26.608 27.740 0.524 0.000 2.031 325 C HN 0.648 nan 8.230 nan 0.000 0.480 326 N N 1.383 120.423 118.700 0.567 0.000 2.104 326 N HA -0.113 4.626 4.740 -0.003 0.000 0.190 326 N C 0.990 176.678 175.510 0.296 0.000 1.024 326 N CA 1.457 54.793 53.050 0.478 0.000 0.853 326 N CB -0.545 38.147 38.487 0.341 0.000 1.008 326 N HN 0.534 nan 8.380 nan 0.000 0.424 327 D N -0.773 119.778 120.400 0.252 0.000 2.349 327 D HA 0.142 4.781 4.640 -0.003 0.000 0.215 327 D C 1.064 177.473 176.300 0.183 0.000 1.016 327 D CA 0.492 54.600 54.000 0.181 0.000 0.870 327 D CB -0.119 40.770 40.800 0.147 0.000 0.917 327 D HN 0.340 nan 8.370 nan 0.000 0.524 328 G N 1.068 110.012 108.800 0.241 0.000 2.143 328 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.248 328 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.248 328 G C 0.918 175.936 174.900 0.197 0.000 0.991 328 G CA 0.127 45.359 45.100 0.219 0.000 0.689 328 G HN 0.261 nan 8.290 nan 0.000 0.522 329 E N -1.610 118.722 120.200 0.220 0.000 2.400 329 E HA 0.178 4.526 4.350 -0.003 0.000 0.195 329 E C 0.211 176.978 176.600 0.277 0.000 1.012 329 E CA 0.260 56.782 56.400 0.204 0.000 0.875 329 E CB 0.473 30.278 29.700 0.176 0.000 0.859 329 E HN 0.658 nan 8.360 nan 0.000 0.498 330 Y N 0.794 121.193 120.300 0.165 0.000 2.421 330 Y HA 0.354 4.902 4.550 -0.003 0.000 0.339 330 Y C -1.068 174.951 175.900 0.199 0.000 0.996 330 Y CA -1.313 56.888 58.100 0.168 0.000 1.046 330 Y CB 1.240 39.812 38.460 0.186 0.000 1.226 330 Y HN -0.283 nan 8.280 nan 0.000 0.445 331 N N 6.330 124.770 118.700 -0.434 0.000 2.501 331 N HA 0.084 4.822 4.740 -0.003 0.000 0.245 331 N C 0.414 175.488 175.510 -0.726 0.000 0.974 331 N CA -0.339 52.465 53.050 -0.410 0.000 0.941 331 N CB 0.438 38.750 38.487 -0.293 0.000 1.122 331 N HN 0.767 nan 8.380 nan 0.000 0.507 332 F N 3.656 123.367 119.950 -0.397 0.000 2.293 332 F HA 0.112 4.637 4.527 -0.003 0.000 0.300 332 F C 2.138 177.835 175.800 -0.172 0.000 1.086 332 F CA 0.557 58.373 58.000 -0.308 0.000 1.375 332 F CB -0.116 38.758 39.000 -0.210 0.000 1.045 332 F HN 0.387 nan 8.300 nan 0.000 0.516 333 R N 0.661 120.670 120.500 -0.820 0.000 2.115 333 R HA -0.111 4.227 4.340 -0.003 0.000 0.226 333 R C 1.574 177.706 176.300 -0.280 0.000 1.100 333 R CA 1.528 57.366 56.100 -0.437 0.000 0.980 333 R CB -0.481 29.482 30.300 -0.561 0.000 0.875 333 R HN 0.198 nan 8.270 nan 0.000 0.445 334 D N 0.095 120.305 120.400 -0.317 0.000 2.149 334 D HA -0.161 4.478 4.640 -0.003 0.000 0.198 334 D C 1.958 178.141 176.300 -0.195 0.000 0.990 334 D CA 1.916 55.774 54.000 -0.237 0.000 0.839 334 D CB -0.076 40.599 40.800 -0.207 0.000 0.948 334 D HN 0.361 nan 8.370 nan 0.000 0.460 335 S N 0.108 115.716 115.700 -0.154 0.000 2.356 335 S HA -0.099 4.369 4.470 -0.003 0.000 0.219 335 S C 2.243 176.743 174.600 -0.167 0.000 1.036 335 S CA 1.140 59.276 58.200 -0.106 0.000 0.965 335 S CB -0.793 62.411 63.200 0.006 0.000 0.864 335 S HN 0.202 nan 8.310 nan 0.000 0.471 336 V N 0.005 119.876 119.914 -0.071 0.000 3.141 336 V HA 0.218 4.336 4.120 -0.003 0.000 0.265 336 V C 2.087 178.102 176.094 -0.133 0.000 1.126 336 V CA 1.020 63.317 62.300 -0.006 0.000 1.141 336 V CB -1.145 30.941 31.823 0.438 0.000 0.743 336 V HN 0.522 nan 8.190 nan 0.000 0.492 337 I N 0.923 121.198 120.570 -0.493 0.000 2.567 337 I HA -0.183 3.986 4.170 -0.003 0.000 0.257 337 I C 2.457 178.255 176.117 -0.532 0.000 1.184 337 I CA 1.718 62.375 61.300 -1.071 0.000 1.451 337 I CB 0.020 37.478 38.000 -0.904 0.000 1.089 337 I HN 0.506 nan 8.210 nan 0.000 0.441 338 E N 0.632 120.615 120.200 -0.362 0.000 2.130 338 E HA -0.291 4.057 4.350 -0.003 0.000 0.196 338 E C 1.773 178.303 176.600 -0.117 0.000 0.998 338 E CA 1.980 58.231 56.400 -0.249 0.000 0.806 338 E CB -0.397 29.135 29.700 -0.280 0.000 0.738 338 E HN 0.602 nan 8.360 nan 0.000 0.459 339 Y N -0.269 120.049 120.300 0.030 0.000 2.181 339 Y HA 0.005 4.553 4.550 -0.003 0.000 0.288 339 Y C 2.466 178.412 175.900 0.076 0.000 1.146 339 Y CA 1.278 59.426 58.100 0.080 0.000 1.164 339 Y CB -1.121 37.452 38.460 0.189 0.000 0.982 339 Y HN 0.210 nan 8.280 nan 0.000 0.515 340 G N -0.417 108.539 108.800 0.259 0.000 2.408 340 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.217 340 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.217 340 G C 1.822 176.784 174.900 0.102 0.000 1.150 340 G CA 0.769 46.010 45.100 0.234 0.000 0.776 340 G HN 0.304 nan 8.290 nan 0.000 0.542 341 R N 0.609 121.124 120.500 0.025 0.000 2.091 341 R HA -0.081 4.257 4.340 -0.003 0.000 0.238 341 R C 2.461 178.821 176.300 0.100 0.000 1.136 341 R CA 1.719 57.837 56.100 0.030 0.000 0.959 341 R CB -0.226 30.066 30.300 -0.014 0.000 0.856 341 R HN 0.292 nan 8.270 nan 0.000 0.437 342 K N -0.252 120.238 120.400 0.151 0.000 2.057 342 K HA -0.057 4.261 4.320 -0.003 0.000 0.206 342 K C 2.129 178.825 176.600 0.161 0.000 1.050 342 K CA 1.237 57.679 56.287 0.258 0.000 0.935 342 K CB -0.131 32.567 32.500 0.330 0.000 0.715 342 K HN 0.214 nan 8.250 nan 0.000 0.439 343 A N 1.766 124.668 122.820 0.136 0.000 1.908 343 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 343 A C 2.132 179.691 177.584 -0.042 0.000 1.181 343 A CA 1.603 53.702 52.037 0.103 0.000 0.627 343 A CB -0.511 18.543 19.000 0.089 0.000 0.818 343 A HN 0.238 nan 8.150 nan 0.000 0.445 344 R N -0.351 120.146 120.500 -0.006 0.000 2.091 344 R HA -0.054 4.284 4.340 -0.003 0.000 0.238 344 R C 0.707 176.978 176.300 -0.049 0.000 1.136 344 R CA 0.985 57.062 56.100 -0.037 0.000 0.959 344 R CB -0.456 29.847 30.300 0.006 0.000 0.856 344 R HN 0.540 nan 8.270 nan 0.000 0.437 351 L N 1.054 122.443 121.223 0.277 0.000 2.201 351 L HA -0.059 4.280 4.340 -0.003 0.000 0.212 351 L C 1.495 178.455 176.870 0.150 0.000 1.105 351 L CA 1.753 56.722 54.840 0.215 0.000 0.775 351 L CB -0.754 41.377 42.059 0.120 0.000 0.913 351 L HN 0.072 nan 8.230 nan 0.000 0.440 352 D N -0.584 119.875 120.400 0.098 0.000 2.312 352 D HA -0.062 4.576 4.640 -0.003 0.000 0.211 352 D C 0.816 177.162 176.300 0.078 0.000 0.964 352 D CA 0.749 54.784 54.000 0.058 0.000 0.877 352 D CB -0.017 40.791 40.800 0.012 0.000 0.924 352 D HN 0.313 nan 8.370 nan 0.000 0.515 353 N N -0.583 118.208 118.700 0.152 0.000 2.480 353 N HA 0.238 4.977 4.740 -0.003 0.000 0.281 353 N C 0.759 176.469 175.510 0.334 0.000 1.381 353 N CA 0.219 53.380 53.050 0.186 0.000 0.903 353 N CB 1.571 40.122 38.487 0.108 0.000 1.274 353 N HN 0.107 nan 8.380 nan 0.000 0.505 354 G N 0.264 109.208 108.800 0.239 0.000 2.175 354 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.244 354 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.244 354 G C -0.052 174.845 174.900 -0.004 0.000 0.982 354 G CA -0.261 44.889 45.100 0.084 0.000 0.641 354 G HN 0.266 nan 8.290 nan 0.000 0.527 355 F N 2.041 122.143 119.950 0.252 0.000 2.370 355 F HA 0.591 5.116 4.527 -0.002 0.000 0.319 355 F C 0.832 176.730 175.800 0.163 0.000 1.129 355 F CA -0.435 57.737 58.000 0.287 0.000 1.109 355 F CB 0.878 40.146 39.000 0.448 0.000 1.262 355 F HN 0.282 nan 8.300 nan 0.000 0.534 356 N N 1.096 119.997 118.700 0.335 0.000 2.265 356 N HA 0.355 5.093 4.740 -0.003 0.000 0.300 356 N C -1.536 174.114 175.510 0.234 0.000 1.148 356 N CA -0.582 52.596 53.050 0.215 0.000 0.772 356 N CB 1.877 40.435 38.487 0.118 0.000 1.434 356 N HN 0.238 nan 8.380 nan 0.000 0.481 357 I N 2.257 122.934 120.570 0.180 0.000 2.416 357 I HA 0.045 4.213 4.170 -0.003 0.000 0.288 357 I C 1.689 177.922 176.117 0.192 0.000 1.051 357 I CA -0.372 61.043 61.300 0.192 0.000 1.375 357 I CB 0.954 39.040 38.000 0.142 0.000 1.407 357 I HN 0.408 nan 8.210 nan 0.000 0.516 358 V N 7.066 127.120 119.914 0.232 0.000 2.256 358 V HA -0.182 3.936 4.120 -0.003 0.000 0.240 358 V C 0.351 176.580 176.094 0.225 0.000 1.036 358 V CA 1.278 63.701 62.300 0.204 0.000 1.008 358 V CB -0.546 31.392 31.823 0.191 0.000 0.648 358 V HN 0.552 nan 8.190 nan 0.000 0.453 359 Y N 2.073 122.531 120.300 0.263 0.000 2.650 359 Y HA 0.231 4.780 4.550 -0.001 0.000 0.343 359 Y C 0.914 176.907 175.900 0.154 0.000 1.078 359 Y CA -0.886 57.350 58.100 0.226 0.000 1.356 359 Y CB 0.015 38.607 38.460 0.220 0.000 1.204 359 Y HN 0.401 nan 8.280 nan 0.000 0.508 360 D N 0.074 120.580 120.400 0.176 0.000 2.379 360 D HA 0.095 4.733 4.640 -0.003 0.000 0.208 360 D C -0.092 176.260 176.300 0.087 0.000 1.065 360 D CA 0.146 54.222 54.000 0.127 0.000 0.848 360 D CB 0.502 41.354 40.800 0.086 0.000 0.949 360 D HN 0.326 nan 8.370 nan 0.000 0.509 361 K N -0.165 120.273 120.400 0.064 0.000 2.532 361 K HA 0.351 4.669 4.320 -0.003 0.000 0.265 361 K C -1.695 174.923 176.600 0.030 0.000 0.948 361 K CA -0.771 55.537 56.287 0.035 0.000 0.842 361 K CB 2.188 34.683 32.500 -0.008 0.000 1.392 361 K HN -0.173 nan 8.250 nan 0.000 0.436 362 D N 1.564 121.978 120.400 0.023 0.000 2.440 362 D HA 0.311 4.950 4.640 -0.003 0.000 0.239 362 D C 0.724 177.021 176.300 -0.004 0.000 1.084 362 D CA 0.297 54.302 54.000 0.008 0.000 0.843 362 D CB 1.613 42.417 40.800 0.007 0.000 1.097 362 D HN 0.759 nan 8.370 nan 0.000 0.531 363 G N 3.284 112.074 108.800 -0.016 0.000 2.596 363 G HA2 -0.470 3.488 3.960 -0.003 0.000 0.304 363 G HA3 -0.470 3.488 3.960 -0.003 0.000 0.304 363 G C 0.953 175.843 174.900 -0.017 0.000 1.189 363 G CA 0.644 45.733 45.100 -0.018 0.000 0.986 363 G HN 0.632 nan 8.290 nan 0.000 0.548 364 N N 0.707 119.401 118.700 -0.009 0.000 2.356 364 N HA 0.337 5.076 4.740 -0.003 0.000 0.178 364 N C 0.958 176.469 175.510 0.002 0.000 1.075 364 N CA 1.452 54.498 53.050 -0.007 0.000 0.889 364 N CB -0.094 38.390 38.487 -0.006 0.000 0.999 364 N HN 0.859 nan 8.380 nan 0.000 0.464 365 E N 1.450 121.655 120.200 0.009 0.000 2.417 365 E HA 0.103 4.451 4.350 -0.003 0.000 0.261 365 E C -2.269 174.347 176.600 0.028 0.000 1.000 365 E CA -1.614 54.798 56.400 0.019 0.000 0.919 365 E CB 0.702 30.417 29.700 0.024 0.000 0.955 365 E HN 0.367 nan 8.360 nan 0.000 0.455 366 P HA -0.078 nan 4.420 nan 0.000 0.267 366 P C -0.334 177.007 177.300 0.069 0.000 1.200 366 P CA -0.269 62.857 63.100 0.043 0.000 0.772 366 P CB 0.432 32.153 31.700 0.036 0.000 0.855 367 L N 2.292 123.570 121.223 0.093 0.000 2.593 367 L HA 0.101 4.439 4.340 -0.003 0.000 0.287 367 L C 0.458 177.433 176.870 0.176 0.000 1.243 367 L CA 0.444 55.373 54.840 0.149 0.000 0.890 367 L CB -0.395 41.778 42.059 0.191 0.000 1.134 367 L HN 0.451 nan 8.230 nan 0.000 0.502 368 A N 3.883 126.851 122.820 0.246 0.000 2.406 368 A HA 0.193 4.511 4.320 -0.003 0.000 0.243 368 A C -0.290 177.503 177.584 0.349 0.000 1.082 368 A CA -0.414 51.802 52.037 0.298 0.000 0.786 368 A CB -0.053 19.148 19.000 0.335 0.000 1.029 368 A HN 0.759 nan 8.150 nan 0.000 0.495 369 D N 0.497 121.062 120.400 0.274 0.000 2.313 369 D HA 0.533 5.172 4.640 -0.003 0.000 0.239 369 D C 0.563 177.024 176.300 0.269 0.000 1.142 369 D CA 0.982 55.094 54.000 0.187 0.000 0.847 369 D CB 1.369 42.257 40.800 0.146 0.000 1.082 369 D HN 0.767 nan 8.370 nan 0.000 0.480 370 G N 0.372 109.122 108.800 -0.084 0.000 2.726 370 G HA2 0.038 3.996 3.960 -0.003 0.000 0.198 370 G HA3 0.038 3.996 3.960 -0.003 0.000 0.198 370 G C -0.054 174.420 174.900 -0.711 0.000 1.195 370 G CA -0.562 44.309 45.100 -0.382 0.000 0.951 370 G HN 0.340 nan 8.290 nan 0.000 0.532 371 F N -0.091 118.846 119.950 -1.690 0.000 2.259 371 F HA 0.357 4.882 4.527 -0.003 0.000 0.298 371 F C 0.246 175.355 175.800 -1.153 0.000 1.088 371 F CA 0.884 58.084 58.000 -1.334 0.000 1.358 371 F CB 0.158 38.301 39.000 -1.427 0.000 1.040 371 F HN 0.190 nan 8.300 nan 0.000 0.505 372 Y N -1.164 118.719 120.300 -0.696 0.000 2.605 372 Y HA 0.487 5.035 4.550 -0.003 0.000 0.343 372 Y C -0.638 175.207 175.900 -0.092 0.000 1.036 372 Y CA -2.064 55.840 58.100 -0.327 0.000 1.065 372 Y CB 1.315 39.732 38.460 -0.070 0.000 1.288 372 Y HN -0.100 nan 8.280 nan 0.000 0.481 373 F N -1.980 118.001 119.950 0.052 0.000 2.713 373 F HA 0.788 5.313 4.527 -0.003 0.000 0.311 373 F C -0.933 174.874 175.800 0.012 0.000 1.141 373 F CA -1.271 56.761 58.000 0.054 0.000 0.939 373 F CB 1.247 40.246 39.000 -0.002 0.000 1.325 373 F HN 0.414 nan 8.300 nan 0.000 0.453 374 T N 0.378 115.092 114.554 0.266 0.000 2.895 374 T HA 0.790 5.138 4.350 -0.003 0.000 0.283 374 T C -0.666 174.161 174.700 0.210 0.000 1.014 374 T CA -0.398 61.794 62.100 0.153 0.000 1.037 374 T CB 1.479 70.496 68.868 0.250 0.000 1.006 374 T HN 1.655 nan 8.240 nan 0.000 0.468 375 V N -0.932 119.048 119.914 0.110 0.000 2.962 375 V HA 1.036 5.154 4.120 -0.003 0.000 0.313 375 V C -0.057 176.203 176.094 0.278 0.000 1.099 375 V CA -0.692 61.732 62.300 0.206 0.000 0.971 375 V CB 1.584 33.458 31.823 0.085 0.000 1.028 375 V HN 1.362 nan 8.190 nan 0.000 0.430 376 G N 0.975 109.986 108.800 0.352 0.000 2.605 376 G HA2 0.650 4.608 3.960 -0.003 0.000 0.296 376 G HA3 0.650 4.608 3.960 -0.003 0.000 0.296 376 G C -2.269 172.809 174.900 0.296 0.000 1.304 376 G CA -0.803 44.462 45.100 0.275 0.000 0.941 376 G HN 1.252 nan 8.290 nan 0.000 0.475 377 Y N 0.804 121.100 120.300 -0.006 0.000 2.402 377 Y HA 0.372 4.921 4.550 -0.001 0.000 0.325 377 Y C 0.781 176.596 175.900 -0.141 0.000 1.009 377 Y CA -0.784 57.160 58.100 -0.260 0.000 1.278 377 Y CB 0.874 39.033 38.460 -0.501 0.000 1.105 377 Y HN 0.754 nan 8.280 nan 0.000 0.476 378 K N 3.838 123.954 120.400 -0.474 0.000 3.020 378 K HA -0.234 4.084 4.320 -0.003 0.000 0.266 378 K C 0.674 177.193 176.600 -0.136 0.000 1.067 378 K CA 0.941 57.029 56.287 -0.332 0.000 0.780 378 K CB -1.536 30.705 32.500 -0.432 0.000 1.220 378 K HN 1.260 nan 8.250 nan 0.000 0.483 382 S N 0.849 116.553 115.700 0.006 0.000 2.419 382 S HA -0.163 4.305 4.470 -0.003 0.000 0.235 382 S C 1.698 176.283 174.600 -0.024 0.000 1.019 382 S CA 1.464 59.653 58.200 -0.018 0.000 0.982 382 S CB -0.168 63.009 63.200 -0.037 0.000 0.789 382 S HN 0.314 nan 8.310 nan 0.000 0.490 383 S N 2.045 117.742 115.700 -0.006 0.000 2.399 383 S HA -0.020 4.448 4.470 -0.003 0.000 0.231 383 S C 1.844 176.456 174.600 0.019 0.000 1.022 383 S CA 1.275 59.476 58.200 0.002 0.000 0.983 383 S CB -0.207 62.998 63.200 0.008 0.000 0.803 383 S HN 0.668 nan 8.310 nan 0.000 0.480 384 K N 0.403 120.822 120.400 0.032 0.000 2.137 384 K HA 0.125 4.443 4.320 -0.003 0.000 0.202 384 K C 1.980 178.624 176.600 0.073 0.000 1.052 384 K CA 0.461 56.781 56.287 0.055 0.000 0.961 384 K CB -0.244 32.293 32.500 0.061 0.000 0.741 384 K HN 0.142 nan 8.250 nan 0.000 0.452 385 L N 1.825 123.085 121.223 0.061 0.000 2.093 385 L HA -0.066 4.273 4.340 -0.003 0.000 0.208 385 L C 1.972 178.860 176.870 0.029 0.000 1.085 385 L CA 1.299 56.190 54.840 0.086 0.000 0.755 385 L CB -0.273 41.834 42.059 0.080 0.000 0.904 385 L HN 0.146 nan 8.230 nan 0.000 0.435 386 I N -0.942 119.582 120.570 -0.075 0.000 2.286 386 I HA -0.245 3.923 4.170 -0.003 0.000 0.248 386 I C 2.217 178.392 176.117 0.097 0.000 1.115 386 I CA 1.151 62.397 61.300 -0.090 0.000 1.392 386 I CB -0.083 37.857 38.000 -0.101 0.000 1.065 386 I HN 0.352 nan 8.210 nan 0.000 0.418 387 E N 0.672 120.931 120.200 0.098 0.000 2.077 387 E HA -0.285 4.064 4.350 -0.003 0.000 0.193 387 E C 2.077 178.786 176.600 0.181 0.000 0.989 387 E CA 1.068 57.544 56.400 0.126 0.000 0.800 387 E CB -0.227 29.527 29.700 0.090 0.000 0.746 387 E HN 0.500 nan 8.360 nan 0.000 0.452 388 K N -0.056 120.473 120.400 0.215 0.000 2.057 388 K HA -0.135 4.183 4.320 -0.003 0.000 0.207 388 K C 2.088 178.924 176.600 0.393 0.000 1.049 388 K CA 0.872 57.328 56.287 0.281 0.000 0.931 388 K CB -0.131 32.508 32.500 0.230 0.000 0.714 388 K HN -0.048 nan 8.250 nan 0.000 0.440 389 F N 0.713 120.743 119.950 0.133 0.000 2.069 389 F HA -0.233 4.292 4.527 -0.004 0.000 0.298 389 F C 2.292 178.146 175.800 0.090 0.000 1.113 389 F CA 1.027 59.097 58.000 0.116 0.000 1.214 389 F CB -0.863 38.208 39.000 0.119 0.000 0.978 389 F HN -0.185 nan 8.300 nan 0.000 0.474 390 V N -0.031 120.092 119.914 0.348 0.000 2.407 390 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 390 V C 2.395 178.596 176.094 0.178 0.000 1.055 390 V CA 1.719 64.223 62.300 0.340 0.000 1.049 390 V CB -0.593 31.430 31.823 0.334 0.000 0.662 390 V HN 0.257 nan 8.190 nan 0.000 0.455 391 R N -1.051 119.506 120.500 0.095 0.000 2.127 391 R HA -0.149 4.189 4.340 -0.003 0.000 0.238 391 R C 1.351 177.459 176.300 -0.320 0.000 1.134 391 R CA 1.509 57.553 56.100 -0.093 0.000 0.975 391 R CB -0.222 29.990 30.300 -0.147 0.000 0.865 391 R HN 0.532 nan 8.270 nan 0.000 0.447 392 Y N 0.171 120.420 120.300 -0.084 0.000 2.683 392 Y HA 0.270 4.819 4.550 -0.002 0.000 0.297 392 Y C 1.091 176.505 175.900 -0.811 0.000 1.147 392 Y CA 0.138 58.019 58.100 -0.365 0.000 1.274 392 Y CB 0.409 38.666 38.460 -0.337 0.000 1.143 392 Y HN 0.205 nan 8.280 nan 0.000 0.527 396 A N 4.395 127.341 122.820 0.210 0.000 2.581 396 A HA 0.906 5.224 4.320 -0.003 0.000 0.290 396 A C -1.044 176.515 177.584 -0.041 0.000 1.119 396 A CA -0.211 51.870 52.037 0.072 0.000 0.670 396 A CB 0.856 19.906 19.000 0.085 0.000 1.280 396 A HN 1.920 nan 8.150 nan 0.000 0.425 397 I N -1.180 119.344 120.570 -0.077 0.000 2.822 397 I HA 0.814 4.982 4.170 -0.003 0.000 0.312 397 I C 0.467 176.506 176.117 -0.129 0.000 1.011 397 I CA -0.318 60.929 61.300 -0.088 0.000 1.105 397 I CB 1.942 39.902 38.000 -0.066 0.000 1.291 397 I HN 0.792 nan 8.210 nan 0.000 0.474 398 T N 1.192 115.682 114.554 -0.108 0.000 2.810 398 T HA 0.419 4.767 4.350 -0.003 0.000 0.277 398 T C 0.633 175.286 174.700 -0.078 0.000 0.973 398 T CA -0.795 61.246 62.100 -0.098 0.000 0.949 398 T CB 1.201 70.025 68.868 -0.073 0.000 1.075 398 T HN 0.638 nan 8.240 nan 0.000 0.537 399 L N 0.527 121.717 121.223 -0.054 0.000 2.653 399 L HA 0.196 4.535 4.340 -0.003 0.000 0.231 399 L C 2.122 178.972 176.870 -0.033 0.000 1.153 399 L CA -0.192 54.622 54.840 -0.044 0.000 0.933 399 L CB -0.265 41.791 42.059 -0.006 0.000 1.175 399 L HN 0.666 nan 8.230 nan 0.000 0.473 400 K N 0.501 120.881 120.400 -0.034 0.000 2.152 400 K HA -0.121 4.197 4.320 -0.003 0.000 0.206 400 K C 1.727 178.309 176.600 -0.030 0.000 1.048 400 K CA 1.708 57.981 56.287 -0.024 0.000 0.933 400 K CB -0.278 32.209 32.500 -0.023 0.000 0.721 400 K HN 0.377 nan 8.250 nan 0.000 0.447 401 T N -1.788 112.737 114.554 -0.049 0.000 3.186 401 T HA 0.063 4.412 4.350 -0.003 0.000 0.257 401 T C 1.171 175.820 174.700 -0.084 0.000 1.029 401 T CA 0.310 62.372 62.100 -0.063 0.000 0.916 401 T CB -0.060 68.763 68.868 -0.075 0.000 1.041 401 T HN 0.161 nan 8.240 nan 0.000 0.562 402 T N -3.188 111.325 114.554 -0.068 0.000 3.054 402 T HA 0.502 4.850 4.350 -0.003 0.000 0.255 402 T C 1.894 176.559 174.700 -0.058 0.000 1.035 402 T CA 0.471 62.527 62.100 -0.074 0.000 0.941 402 T CB -0.144 68.682 68.868 -0.070 0.000 1.026 402 T HN 0.841 nan 8.240 nan 0.000 0.533 403 G N 1.087 109.866 108.800 -0.035 0.000 2.195 403 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.246 403 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.246 403 G C 0.231 175.158 174.900 0.046 0.000 0.984 403 G CA 0.191 45.289 45.100 -0.003 0.000 0.633 403 G HN 0.908 nan 8.290 nan 0.000 0.525 404 S N 0.234 115.963 115.700 0.048 0.000 2.549 404 S HA 0.510 4.978 4.470 -0.003 0.000 0.279 404 S C 1.274 175.925 174.600 0.085 0.000 1.321 404 S CA 0.163 58.431 58.200 0.114 0.000 1.054 404 S CB 0.657 63.935 63.200 0.131 0.000 0.899 404 S HN 0.212 nan 8.310 nan 0.000 0.497 405 K N 3.039 123.492 120.400 0.088 0.000 2.372 405 K HA 0.188 4.506 4.320 -0.003 0.000 0.200 405 K C -0.181 176.389 176.600 -0.050 0.000 1.022 405 K CA -0.015 56.291 56.287 0.031 0.000 1.125 405 K CB 0.161 32.693 32.500 0.052 0.000 0.855 405 K HN 0.395 nan 8.250 nan 0.000 0.524 406 R N 2.005 122.466 120.500 -0.065 0.000 2.608 406 R HA 0.152 4.490 4.340 -0.003 0.000 0.277 406 R C 0.352 176.620 176.300 -0.053 0.000 1.341 406 R CA -0.138 55.868 56.100 -0.157 0.000 1.199 406 R CB -0.375 29.786 30.300 -0.232 0.000 1.156 406 R HN 0.043 nan 8.270 nan 0.000 0.558 407 N N 1.754 120.422 118.700 -0.053 0.000 2.573 407 N HA -0.138 4.601 4.740 -0.003 0.000 0.187 407 N C 1.281 176.782 175.510 -0.015 0.000 1.107 407 N CA 0.596 53.632 53.050 -0.023 0.000 0.918 407 N CB 0.369 38.845 38.487 -0.019 0.000 0.966 407 N HN 0.549 nan 8.380 nan 0.000 0.448 408 E N 0.221 120.408 120.200 -0.021 0.000 2.442 408 E HA 0.074 4.423 4.350 -0.003 0.000 0.195 408 E C 0.571 177.192 176.600 0.034 0.000 1.030 408 E CA -0.052 56.352 56.400 0.007 0.000 0.869 408 E CB 0.062 29.761 29.700 -0.001 0.000 0.857 408 E HN 0.089 nan 8.360 nan 0.000 0.505 412 I N 3.785 124.090 120.570 -0.442 0.000 2.359 412 I HA 0.339 4.507 4.170 -0.003 0.000 0.294 412 I C 0.457 176.312 176.117 -0.437 0.000 0.987 412 I CA -0.875 60.088 61.300 -0.561 0.000 1.225 412 I CB 1.182 38.453 38.000 -1.215 0.000 1.366 412 I HN 0.603 nan 8.210 nan 0.000 0.466 413 C N 5.432 124.589 119.300 -0.238 0.000 2.376 413 C HA 0.547 5.005 4.460 -0.003 0.000 0.335 413 C C 1.570 176.355 174.990 -0.341 0.000 1.229 413 C CA -0.153 58.700 59.018 -0.274 0.000 1.867 413 C CB 0.783 28.419 27.740 -0.174 0.000 2.319 413 C HN 0.973 nan 8.230 nan 0.000 0.515 414 T N 0.732 115.003 114.554 -0.472 0.000 3.069 414 T HA 0.056 4.404 4.350 -0.003 0.000 0.252 414 T C 1.416 176.021 174.700 -0.158 0.000 1.053 414 T CA 0.895 62.869 62.100 -0.210 0.000 0.964 414 T CB 0.096 68.911 68.868 -0.090 0.000 1.005 414 T HN 0.638 nan 8.240 nan 0.000 0.532 415 S N 1.140 116.574 115.700 -0.443 0.000 2.325 415 S HA 0.172 4.641 4.470 -0.003 0.000 0.214 415 S C 1.756 176.398 174.600 0.071 0.000 1.031 415 S CA 0.533 58.607 58.200 -0.209 0.000 0.972 415 S CB -0.414 62.445 63.200 -0.567 0.000 0.908 415 S HN 0.548 nan 8.310 nan 0.000 0.453 416 L N 1.111 122.345 121.223 0.018 0.000 2.270 416 L HA 0.252 4.590 4.340 -0.003 0.000 0.210 416 L C 0.602 177.529 176.870 0.095 0.000 1.104 416 L CA -0.179 54.709 54.840 0.079 0.000 0.804 416 L CB -0.319 41.782 42.059 0.070 0.000 0.937 416 L HN 0.305 nan 8.230 nan 0.000 0.450 417 L N 2.824 124.113 121.223 0.111 0.000 2.615 417 L HA 0.125 4.464 4.340 -0.003 0.000 0.271 417 L C -2.209 174.766 176.870 0.176 0.000 1.183 417 L CA -1.234 53.706 54.840 0.166 0.000 0.933 417 L CB -0.115 42.076 42.059 0.219 0.000 1.199 417 L HN -0.202 nan 8.230 nan 0.000 0.487 418 P HA 0.080 nan 4.420 nan 0.000 0.275 418 P C 0.214 177.389 177.300 -0.209 0.000 1.227 418 P CA -0.253 62.830 63.100 -0.028 0.000 0.781 418 P CB 0.682 32.373 31.700 -0.016 0.000 0.906 419 E N 1.883 121.759 120.200 -0.541 0.000 2.171 419 E HA -0.221 4.127 4.350 -0.003 0.000 0.197 419 E C 1.382 177.639 176.600 -0.572 0.000 0.997 419 E CA 1.707 57.399 56.400 -1.180 0.000 0.810 419 E CB -0.103 29.096 29.700 -0.836 0.000 0.738 419 E HN 0.497 nan 8.360 nan 0.000 0.467 420 S N -0.203 115.341 115.700 -0.260 0.000 2.469 420 S HA -0.171 4.298 4.470 -0.003 0.000 0.238 420 S C 1.603 176.188 174.600 -0.026 0.000 0.998 420 S CA 0.895 59.029 58.200 -0.111 0.000 0.957 420 S CB -0.077 63.084 63.200 -0.066 0.000 0.764 420 S HN 0.333 nan 8.310 nan 0.000 0.514 421 Q N -0.662 119.150 119.800 0.020 0.000 2.319 421 Q HA 0.272 4.610 4.340 -0.003 0.000 0.202 421 Q C 0.807 176.937 176.000 0.216 0.000 0.896 421 Q CA -0.147 55.719 55.803 0.105 0.000 0.942 421 Q CB -0.103 28.701 28.738 0.110 0.000 1.083 421 Q HN 0.447 nan 8.270 nan 0.000 0.510 422 F N 1.361 121.296 119.950 -0.026 0.000 2.120 422 F HA -0.122 4.404 4.527 -0.002 0.000 0.300 422 F C -0.572 175.190 175.800 -0.064 0.000 1.095 422 F CA 0.579 58.553 58.000 -0.043 0.000 1.249 422 F CB -1.885 37.099 39.000 -0.027 0.000 0.995 422 F HN 0.120 nan 8.300 nan 0.000 0.480 423 P HA -0.123 nan 4.420 nan 0.000 0.216 423 P C 1.320 178.617 177.300 -0.005 0.000 1.150 423 P CA 1.668 64.796 63.100 0.046 0.000 0.837 423 P CB 0.004 31.727 31.700 0.038 0.000 0.786 424 D N -0.886 119.515 120.400 0.002 0.000 2.117 424 D HA -0.110 4.528 4.640 -0.003 0.000 0.198 424 D C 1.913 178.130 176.300 -0.138 0.000 0.982 424 D CA 0.824 54.794 54.000 -0.050 0.000 0.828 424 D CB -0.651 40.139 40.800 -0.017 0.000 0.967 424 D HN 0.043 nan 8.370 nan 0.000 0.464 425 L N 1.617 122.763 121.223 -0.128 0.000 2.012 425 L HA -0.182 4.156 4.340 -0.003 0.000 0.210 425 L C 2.144 178.822 176.870 -0.319 0.000 1.073 425 L CA 1.895 56.585 54.840 -0.251 0.000 0.748 425 L CB -0.599 41.310 42.059 -0.249 0.000 0.891 425 L HN -0.042 nan 8.230 nan 0.000 0.431 426 E N -0.642 119.416 120.200 -0.235 0.000 2.077 426 E HA -0.257 4.091 4.350 -0.003 0.000 0.193 426 E C 2.155 178.633 176.600 -0.203 0.000 0.989 426 E CA 1.381 57.644 56.400 -0.229 0.000 0.800 426 E CB -0.038 29.576 29.700 -0.143 0.000 0.746 426 E HN 0.529 nan 8.360 nan 0.000 0.452 427 K N 0.004 120.309 120.400 -0.159 0.000 2.057 427 K HA -0.123 4.195 4.320 -0.003 0.000 0.207 427 K C 2.322 178.805 176.600 -0.196 0.000 1.049 427 K CA 1.342 57.549 56.287 -0.135 0.000 0.931 427 K CB -0.057 32.395 32.500 -0.081 0.000 0.714 427 K HN 0.042 nan 8.250 nan 0.000 0.440 428 R N 0.647 120.980 120.500 -0.279 0.000 2.092 428 R HA -0.040 4.298 4.340 -0.003 0.000 0.231 428 R C 2.295 178.350 176.300 -0.408 0.000 1.119 428 R CA 1.005 56.883 56.100 -0.370 0.000 0.970 428 R CB -0.290 29.715 30.300 -0.492 0.000 0.864 428 R HN 0.129 nan 8.270 nan 0.000 0.440 429 L N 0.745 121.725 121.223 -0.405 0.000 2.093 429 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 429 L C 1.263 177.984 176.870 -0.249 0.000 1.085 429 L CA 1.036 55.652 54.840 -0.374 0.000 0.755 429 L CB -0.321 41.453 42.059 -0.476 0.000 0.904 429 L HN 0.254 nan 8.230 nan 0.000 0.435 433 N N 1.154 119.690 118.700 -0.273 0.000 2.244 433 N HA -0.039 4.700 4.740 -0.003 0.000 0.183 433 N C 1.586 177.084 175.510 -0.022 0.000 1.016 433 N CA 1.827 54.852 53.050 -0.041 0.000 0.866 433 N CB 0.075 38.599 38.487 0.063 0.000 0.980 433 N HN 0.554 nan 8.380 nan 0.000 0.430 434 A N 0.440 123.209 122.820 -0.085 0.000 1.933 434 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 434 A C 2.126 179.696 177.584 -0.024 0.000 1.175 434 A CA 1.693 53.703 52.037 -0.045 0.000 0.628 434 A CB -0.715 18.254 19.000 -0.051 0.000 0.814 434 A HN 0.591 nan 8.150 nan 0.000 0.444 435 E N -0.860 119.307 120.200 -0.056 0.000 2.047 435 E HA 0.227 4.575 4.350 -0.003 0.000 0.191 435 E C 1.087 177.711 176.600 0.040 0.000 0.987 435 E CA 0.780 57.187 56.400 0.013 0.000 0.799 435 E CB -0.263 29.466 29.700 0.049 0.000 0.752 435 E HN 0.857 nan 8.360 nan 0.000 0.449 436 G N 0.000 108.828 108.800 0.046 0.000 5.446 436 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 436 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 436 G CA 0.000 45.193 45.100 0.155 0.000 0.502 436 G HN 0.000 nan 8.290 nan 0.000 0.925