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 2ip2_1_B DATA FIRST_RESID 5 DATA SEQUENCE NLAAARNLIQ VVTGEWKSRC VYVATRLGLA DLIESGIDSD ETLAAAVGSD DATA SEQUENCE AERIHRLMRL LVAFEIFQGD TRDGYANTPT SHLLRDVEGS FRDMVLFYGE DATA SEQUENCE EFHAAWTPAC EALLSGTPGF ELAFGEDFYS YLKRCPDAGR RFLLAMKASN DATA SEQUENCE LAFHEIPRLL DFRGRSFVDV GGGSGELTKA ILQAEPSARG VMLDREGSLG DATA SEQUENCE VARDNLSSLL AGERVSLVGG DMLQEVPSNG DIYLLSRIIG DLDEAASLRL DATA SEQUENCE LGNCREAMAG DGRVVVIERT ISASEPSPMS VLWDVHLFMA CAGRHRTTEE DATA SEQUENCE VVDLLGRGGF AVERIVDLPM ETRMIVAARA 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.508 175.510 -0.002 0.000 1.280 5 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 5 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 6 L N 0.921 122.143 121.223 -0.001 0.000 1.988 6 L HA 0.143 4.484 4.340 0.002 0.000 0.207 6 L C 2.448 179.317 176.870 -0.002 0.000 1.071 6 L CA 1.884 56.724 54.840 -0.001 0.000 0.744 6 L CB -0.549 41.510 42.059 0.000 0.000 0.893 6 L HN 0.224 nan 8.230 nan 0.000 0.433 7 A N -0.055 122.764 122.820 -0.003 0.000 1.908 7 A HA -0.229 4.093 4.320 0.002 0.000 0.218 7 A C 2.496 180.076 177.584 -0.007 0.000 1.181 7 A CA 2.019 54.054 52.037 -0.004 0.000 0.627 7 A CB -0.908 18.090 19.000 -0.004 0.000 0.818 7 A HN 0.430 nan 8.150 nan 0.000 0.445 8 A N -0.322 122.494 122.820 -0.007 0.000 1.898 8 A HA 0.190 4.512 4.320 0.002 0.000 0.216 8 A C 2.507 180.083 177.584 -0.013 0.000 1.181 8 A CA 2.040 54.071 52.037 -0.010 0.000 0.620 8 A CB -0.982 18.012 19.000 -0.009 0.000 0.819 8 A HN 1.067 nan 8.150 nan 0.000 0.442 9 A N -0.098 122.716 122.820 -0.010 0.000 1.898 9 A HA -0.149 4.172 4.320 0.002 0.000 0.216 9 A C 2.260 179.836 177.584 -0.013 0.000 1.181 9 A CA 1.723 53.754 52.037 -0.011 0.000 0.620 9 A CB -0.485 18.512 19.000 -0.005 0.000 0.819 9 A HN 0.597 nan 8.150 nan 0.000 0.442 10 R N -0.190 120.305 120.500 -0.009 0.000 2.075 10 R HA -0.172 4.169 4.340 0.002 0.000 0.232 10 R C 1.993 178.283 176.300 -0.015 0.000 1.126 10 R CA 1.883 57.978 56.100 -0.007 0.000 0.963 10 R CB -0.425 29.875 30.300 -0.001 0.000 0.858 10 R HN 0.542 nan 8.270 nan 0.000 0.435 11 N N 0.274 118.964 118.700 -0.018 0.000 2.188 11 N HA -0.170 4.572 4.740 0.002 0.000 0.184 11 N C 1.718 177.204 175.510 -0.041 0.000 1.018 11 N CA 0.965 54.000 53.050 -0.026 0.000 0.858 11 N CB -0.134 38.339 38.487 -0.023 0.000 0.989 11 N HN 0.240 nan 8.380 nan 0.000 0.426 12 L N 0.406 121.604 121.223 -0.040 0.000 2.046 12 L HA -0.007 4.334 4.340 0.002 0.000 0.208 12 L C 1.825 178.650 176.870 -0.075 0.000 1.077 12 L CA 1.435 56.243 54.840 -0.053 0.000 0.747 12 L CB -0.521 41.514 42.059 -0.040 0.000 0.896 12 L HN 0.261 nan 8.230 nan 0.000 0.432 13 I N -0.592 119.938 120.570 -0.066 0.000 2.315 13 I HA -0.222 3.950 4.170 0.002 0.000 0.248 13 I C 2.460 178.499 176.117 -0.130 0.000 1.117 13 I CA 1.025 62.270 61.300 -0.092 0.000 1.404 13 I CB -1.035 36.933 38.000 -0.053 0.000 1.071 13 I HN 0.492 nan 8.210 nan 0.000 0.419 14 Q N 1.185 120.932 119.800 -0.088 0.000 2.077 14 Q HA -0.182 4.159 4.340 0.002 0.000 0.206 14 Q C 2.295 178.203 176.000 -0.153 0.000 0.989 14 Q CA 1.894 57.642 55.803 -0.091 0.000 0.853 14 Q CB -0.214 28.497 28.738 -0.045 0.000 0.907 14 Q HN 0.340 nan 8.270 nan 0.000 0.418 15 V N 0.023 119.854 119.914 -0.139 0.000 2.323 15 V HA -0.207 3.914 4.120 0.002 0.000 0.244 15 V C 2.629 178.597 176.094 -0.209 0.000 1.041 15 V CA 1.397 63.603 62.300 -0.156 0.000 1.025 15 V CB -0.583 31.170 31.823 -0.117 0.000 0.656 15 V HN 0.139 nan 8.190 nan 0.000 0.451 16 V N 1.069 120.854 119.914 -0.215 0.000 2.324 16 V HA -0.257 3.864 4.120 0.002 0.000 0.250 16 V C 2.520 178.322 176.094 -0.486 0.000 1.060 16 V CA 2.613 64.751 62.300 -0.270 0.000 1.042 16 V CB -1.105 30.591 31.823 -0.212 0.000 0.650 16 V HN 0.817 nan 8.190 nan 0.000 0.450 17 T N -2.616 111.575 114.554 -0.604 0.000 3.107 17 T HA 0.157 4.508 4.350 0.002 0.000 0.249 17 T C 1.818 176.124 174.700 -0.655 0.000 1.096 17 T CA 0.683 62.156 62.100 -1.047 0.000 1.012 17 T CB 0.299 68.563 68.868 -1.008 0.000 0.977 17 T HN 0.423 nan 8.240 nan 0.000 0.527 18 G N 2.095 110.652 108.800 -0.406 0.000 2.469 18 G HA2 -0.300 3.662 3.960 0.002 0.000 0.220 18 G HA3 -0.300 3.662 3.960 0.002 0.000 0.220 18 G C 1.317 176.078 174.900 -0.232 0.000 1.136 18 G CA 1.020 45.949 45.100 -0.286 0.000 0.759 18 G HN 0.684 nan 8.290 nan 0.000 0.562 19 E N -0.534 119.519 120.200 -0.245 0.000 2.118 19 E HA -0.186 4.165 4.350 0.002 0.000 0.195 19 E C 2.144 178.806 176.600 0.103 0.000 0.992 19 E CA 1.318 57.671 56.400 -0.077 0.000 0.804 19 E CB -0.240 29.442 29.700 -0.030 0.000 0.741 19 E HN 0.591 nan 8.360 nan 0.000 0.458 20 W N 1.213 122.491 121.300 -0.037 0.000 2.363 20 W HA -0.056 4.605 4.660 0.002 0.000 0.296 20 W C 2.094 178.586 176.519 -0.045 0.000 1.212 20 W CA 0.742 58.074 57.345 -0.022 0.000 1.260 20 W CB -0.777 28.679 29.460 -0.008 0.000 1.131 20 W HN 0.136 nan 8.180 nan 0.000 0.530 21 K N 0.488 120.944 120.400 0.093 0.000 2.063 21 K HA -0.136 4.185 4.320 0.002 0.000 0.208 21 K C 2.119 178.702 176.600 -0.027 0.000 1.048 21 K CA 2.030 58.282 56.287 -0.058 0.000 0.928 21 K CB -0.573 31.744 32.500 -0.306 0.000 0.713 21 K HN -0.081 nan 8.250 nan 0.000 0.442 22 S N 0.938 116.627 115.700 -0.017 0.000 2.370 22 S HA -0.117 4.354 4.470 0.002 0.000 0.226 22 S C 1.826 176.481 174.600 0.092 0.000 1.033 22 S CA 1.113 59.326 58.200 0.022 0.000 1.011 22 S CB -0.170 63.034 63.200 0.006 0.000 0.852 22 S HN 0.234 nan 8.310 nan 0.000 0.457 23 R N 0.966 121.531 120.500 0.109 0.000 2.081 23 R HA 0.048 4.389 4.340 0.002 0.000 0.235 23 R C 2.470 178.866 176.300 0.160 0.000 1.131 23 R CA 0.920 57.101 56.100 0.135 0.000 0.960 23 R CB -1.725 28.639 30.300 0.108 0.000 0.856 23 R HN 0.429 nan 8.270 nan 0.000 0.436 24 C N 0.246 119.614 119.300 0.113 0.000 2.429 24 C HA -0.027 4.434 4.460 0.002 0.000 0.277 24 C C 2.909 177.949 174.990 0.083 0.000 1.262 24 C CA 0.476 59.547 59.018 0.088 0.000 1.733 24 C CB -0.756 27.034 27.740 0.082 0.000 2.010 24 C HN 0.214 nan 8.230 nan 0.000 0.483 25 V N -0.025 119.935 119.914 0.077 0.000 2.332 25 V HA -0.262 3.860 4.120 0.002 0.000 0.248 25 V C 2.094 178.248 176.094 0.100 0.000 1.055 25 V CA 2.405 64.745 62.300 0.066 0.000 1.038 25 V CB -0.946 30.894 31.823 0.028 0.000 0.651 25 V HN 0.656 nan 8.190 nan 0.000 0.450 26 Y N 1.605 121.921 120.300 0.027 0.000 2.181 26 Y HA -0.224 4.327 4.550 0.002 0.000 0.288 26 Y C 2.396 178.315 175.900 0.032 0.000 1.146 26 Y CA 2.040 60.161 58.100 0.035 0.000 1.164 26 Y CB -0.417 38.057 38.460 0.022 0.000 0.982 26 Y HN 0.176 nan 8.280 nan 0.000 0.515 27 V N -0.716 119.137 119.914 -0.102 0.000 2.358 27 V HA -0.140 3.982 4.120 0.002 0.000 0.246 27 V C 2.447 178.464 176.094 -0.128 0.000 1.047 27 V CA 1.700 63.892 62.300 -0.180 0.000 1.035 27 V CB -1.967 29.829 31.823 -0.044 0.000 0.658 27 V HN 0.423 nan 8.190 nan 0.000 0.452 28 A N 0.767 123.571 122.820 -0.026 0.000 1.978 28 A HA -0.151 4.171 4.320 0.002 0.000 0.220 28 A C 2.324 179.919 177.584 0.019 0.000 1.170 28 A CA 2.631 54.694 52.037 0.043 0.000 0.636 28 A CB -1.205 17.915 19.000 0.200 0.000 0.810 28 A HN 0.606 nan 8.150 nan 0.000 0.448 29 T N -0.675 113.856 114.554 -0.039 0.000 2.809 29 T HA -0.063 4.288 4.350 0.002 0.000 0.260 29 T C 2.101 176.738 174.700 -0.104 0.000 1.039 29 T CA 0.947 63.023 62.100 -0.039 0.000 1.141 29 T CB -0.204 68.660 68.868 -0.007 0.000 0.869 29 T HN 0.359 nan 8.240 nan 0.000 0.437 30 R N 1.026 121.372 120.500 -0.257 0.000 2.103 30 R HA 0.012 4.353 4.340 0.002 0.000 0.242 30 R C 2.306 178.532 176.300 -0.124 0.000 1.142 30 R CA 1.054 57.008 56.100 -0.243 0.000 0.960 30 R CB -0.889 29.165 30.300 -0.411 0.000 0.858 30 R HN 0.420 nan 8.270 nan 0.000 0.439 31 L N -0.506 120.651 121.223 -0.110 0.000 2.478 31 L HA 0.065 4.406 4.340 0.002 0.000 0.223 31 L C 1.214 178.060 176.870 -0.040 0.000 1.140 31 L CA 0.685 55.485 54.840 -0.068 0.000 0.842 31 L CB -0.336 41.681 42.059 -0.071 0.000 0.953 31 L HN 0.407 nan 8.230 nan 0.000 0.452 32 G N 0.218 109.006 108.800 -0.021 0.000 2.176 32 G HA2 -0.294 3.668 3.960 0.002 0.000 0.252 32 G HA3 -0.294 3.668 3.960 0.002 0.000 0.252 32 G C 0.854 175.761 174.900 0.011 0.000 1.024 32 G CA 0.400 45.505 45.100 0.009 0.000 0.755 32 G HN 0.331 nan 8.290 nan 0.000 0.507 33 L N -0.710 120.512 121.223 -0.002 0.000 2.081 33 L HA -0.134 4.207 4.340 0.002 0.000 0.212 33 L C 3.250 180.112 176.870 -0.013 0.000 1.080 33 L CA 2.048 56.840 54.840 -0.081 0.000 0.754 33 L CB -0.765 41.167 42.059 -0.211 0.000 0.893 33 L HN 0.468 nan 8.230 nan 0.000 0.433 34 A N -0.102 122.845 122.820 0.211 0.000 1.933 34 A HA -0.211 4.110 4.320 0.002 0.000 0.218 34 A C 1.959 179.629 177.584 0.143 0.000 1.175 34 A CA 1.877 54.102 52.037 0.312 0.000 0.628 34 A CB -0.428 18.725 19.000 0.256 0.000 0.814 34 A HN 0.414 nan 8.150 nan 0.000 0.444 35 D N 0.270 120.726 120.400 0.093 0.000 2.084 35 D HA -0.109 4.532 4.640 0.002 0.000 0.196 35 D C 2.049 178.375 176.300 0.044 0.000 0.985 35 D CA 1.240 55.281 54.000 0.067 0.000 0.826 35 D CB -0.437 40.395 40.800 0.054 0.000 0.978 35 D HN 0.448 nan 8.370 nan 0.000 0.456 36 L N 0.789 122.022 121.223 0.018 0.000 2.013 36 L HA -0.195 4.146 4.340 0.002 0.000 0.212 36 L C 2.708 179.579 176.870 0.002 0.000 1.073 36 L CA 0.982 55.822 54.840 -0.000 0.000 0.753 36 L CB -0.471 41.571 42.059 -0.029 0.000 0.890 36 L HN -0.008 nan 8.230 nan 0.000 0.432 37 I N -0.404 120.157 120.570 -0.015 0.000 2.226 37 I HA -0.279 3.892 4.170 0.002 0.000 0.245 37 I C 2.635 178.779 176.117 0.044 0.000 1.100 37 I CA 1.186 62.484 61.300 -0.002 0.000 1.374 37 I CB -0.183 37.783 38.000 -0.057 0.000 1.057 37 I HN 0.256 nan 8.210 nan 0.000 0.413 38 E N 0.906 121.145 120.200 0.065 0.000 2.110 38 E HA -0.220 4.131 4.350 0.002 0.000 0.193 38 E C 2.225 178.866 176.600 0.068 0.000 0.988 38 E CA 1.580 58.032 56.400 0.088 0.000 0.804 38 E CB -0.195 29.578 29.700 0.121 0.000 0.745 38 E HN 0.457 nan 8.360 nan 0.000 0.458 39 S N -1.194 114.538 115.700 0.052 0.000 2.465 39 S HA -0.049 4.422 4.470 0.002 0.000 0.241 39 S C 1.678 176.297 174.600 0.032 0.000 1.000 39 S CA 1.257 59.480 58.200 0.038 0.000 0.964 39 S CB -0.413 62.805 63.200 0.030 0.000 0.763 39 S HN 0.577 nan 8.310 nan 0.000 0.512 40 G N 0.428 109.247 108.800 0.033 0.000 2.159 40 G HA2 -0.196 3.766 3.960 0.002 0.000 0.227 40 G HA3 -0.196 3.766 3.960 0.002 0.000 0.227 40 G C -0.003 174.911 174.900 0.022 0.000 0.986 40 G CA -0.026 45.090 45.100 0.028 0.000 0.651 40 G HN 0.601 nan 8.290 nan 0.000 0.523 41 I N 2.530 123.112 120.570 0.019 0.000 2.293 41 I HA 0.321 4.492 4.170 0.002 0.000 0.299 41 I C 0.377 176.511 176.117 0.027 0.000 1.153 41 I CA 0.287 61.596 61.300 0.015 0.000 1.302 41 I CB 0.538 38.541 38.000 0.005 0.000 1.460 41 I HN 0.257 nan 8.210 nan 0.000 0.552 42 D N 2.550 122.978 120.400 0.047 0.000 2.692 42 D HA 0.082 4.723 4.640 0.002 0.000 0.290 42 D C 0.047 176.416 176.300 0.115 0.000 1.455 42 D CA -0.319 53.740 54.000 0.098 0.000 0.796 42 D CB 0.114 40.951 40.800 0.062 0.000 1.131 42 D HN 0.344 nan 8.370 nan 0.000 0.467 43 S N -1.295 114.469 115.700 0.106 0.000 2.634 43 S HA 0.418 4.889 4.470 0.002 0.000 0.296 43 S C 0.416 175.127 174.600 0.184 0.000 1.104 43 S CA -0.623 57.633 58.200 0.094 0.000 0.920 43 S CB 2.345 65.556 63.200 0.018 0.000 1.111 43 S HN -0.210 nan 8.310 nan 0.000 0.493 44 D N 1.152 121.682 120.400 0.217 0.000 2.104 44 D HA -0.100 4.541 4.640 0.002 0.000 0.194 44 D C 1.569 177.920 176.300 0.084 0.000 0.994 44 D CA 1.780 55.891 54.000 0.184 0.000 0.830 44 D CB -0.270 40.654 40.800 0.206 0.000 0.959 44 D HN 0.698 nan 8.370 nan 0.000 0.452 45 E N -0.124 120.111 120.200 0.058 0.000 2.051 45 E HA -0.125 4.226 4.350 0.002 0.000 0.192 45 E C 2.287 178.899 176.600 0.021 0.000 0.991 45 E CA 1.808 58.225 56.400 0.029 0.000 0.799 45 E CB -0.576 29.133 29.700 0.015 0.000 0.748 45 E HN 0.440 nan 8.360 nan 0.000 0.449 46 T N -0.933 113.636 114.554 0.024 0.000 2.857 46 T HA -0.053 4.299 4.350 0.002 0.000 0.266 46 T C 2.000 176.704 174.700 0.007 0.000 1.048 46 T CA 0.704 62.812 62.100 0.014 0.000 1.139 46 T CB -0.394 68.483 68.868 0.014 0.000 0.874 46 T HN 0.025 nan 8.240 nan 0.000 0.455 47 L N 0.973 122.201 121.223 0.009 0.000 2.017 47 L HA 0.024 4.366 4.340 0.002 0.000 0.208 47 L C 3.348 180.205 176.870 -0.022 0.000 1.073 47 L CA 1.337 56.165 54.840 -0.021 0.000 0.745 47 L CB -0.761 41.269 42.059 -0.048 0.000 0.894 47 L HN 0.397 nan 8.230 nan 0.000 0.432 48 A N -0.144 122.671 122.820 -0.008 0.000 1.902 48 A HA -0.179 4.142 4.320 0.002 0.000 0.217 48 A C 2.509 180.089 177.584 -0.007 0.000 1.181 48 A CA 1.712 53.745 52.037 -0.007 0.000 0.623 48 A CB -0.722 18.280 19.000 0.005 0.000 0.818 48 A HN 0.417 nan 8.150 nan 0.000 0.443 49 A N -0.068 122.751 122.820 -0.003 0.000 1.877 49 A HA 0.124 4.446 4.320 0.002 0.000 0.216 49 A C 2.524 180.104 177.584 -0.006 0.000 1.186 49 A CA 2.242 54.277 52.037 -0.003 0.000 0.620 49 A CB -1.076 17.924 19.000 -0.000 0.000 0.822 49 A HN 1.086 nan 8.150 nan 0.000 0.443 50 A N -0.340 122.475 122.820 -0.008 0.000 1.902 50 A HA 0.001 4.322 4.320 0.002 0.000 0.217 50 A C 2.179 179.754 177.584 -0.014 0.000 1.181 50 A CA 2.267 54.298 52.037 -0.010 0.000 0.623 50 A CB -0.954 18.038 19.000 -0.012 0.000 0.818 50 A HN 1.241 nan 8.150 nan 0.000 0.443 51 V N -4.337 115.565 119.914 -0.020 0.000 3.650 51 V HA 0.541 4.662 4.120 0.002 0.000 0.271 51 V C 1.190 177.273 176.094 -0.018 0.000 1.281 51 V CA 0.710 62.996 62.300 -0.023 0.000 1.120 51 V CB -0.674 31.128 31.823 -0.036 0.000 0.856 51 V HN 1.653 nan 8.190 nan 0.000 0.443 52 G N 0.352 109.144 108.800 -0.014 0.000 2.248 52 G HA2 -0.203 3.759 3.960 0.002 0.000 0.252 52 G HA3 -0.203 3.759 3.960 0.002 0.000 0.252 52 G C 0.009 174.902 174.900 -0.011 0.000 1.085 52 G CA 0.591 45.684 45.100 -0.010 0.000 0.845 52 G HN 1.052 nan 8.290 nan 0.000 0.494 53 S N -1.411 114.282 115.700 -0.012 0.000 2.786 53 S HA 0.742 5.213 4.470 0.002 0.000 0.302 53 S C -0.406 174.191 174.600 -0.005 0.000 1.080 53 S CA 0.324 58.518 58.200 -0.010 0.000 0.925 53 S CB 1.763 64.953 63.200 -0.017 0.000 1.325 53 S HN 0.630 nan 8.310 nan 0.000 0.576 54 D N -0.691 119.708 120.400 -0.001 0.000 2.342 54 D HA 0.689 5.330 4.640 0.002 0.000 0.243 54 D C 0.687 176.996 176.300 0.014 0.000 1.019 54 D CA -0.100 53.902 54.000 0.004 0.000 0.864 54 D CB 1.701 42.503 40.800 0.004 0.000 1.315 54 D HN 0.505 nan 8.370 nan 0.000 0.468 55 A N 2.706 125.537 122.820 0.018 0.000 1.940 55 A HA -0.195 4.126 4.320 0.002 0.000 0.219 55 A C 1.830 179.453 177.584 0.063 0.000 1.176 55 A CA 1.524 53.583 52.037 0.037 0.000 0.631 55 A CB -0.647 18.368 19.000 0.024 0.000 0.814 55 A HN 0.785 nan 8.150 nan 0.000 0.446 56 E N -0.411 119.814 120.200 0.042 0.000 2.107 56 E HA -0.156 4.195 4.350 0.002 0.000 0.191 56 E C 2.248 178.903 176.600 0.091 0.000 0.982 56 E CA 0.725 57.161 56.400 0.060 0.000 0.809 56 E CB -0.070 29.642 29.700 0.020 0.000 0.756 56 E HN 0.613 nan 8.360 nan 0.000 0.459 57 R N 0.128 120.658 120.500 0.050 0.000 2.090 57 R HA -0.026 4.315 4.340 0.002 0.000 0.228 57 R C 2.437 178.753 176.300 0.027 0.000 1.110 57 R CA 0.734 56.854 56.100 0.033 0.000 0.973 57 R CB -0.064 30.242 30.300 0.010 0.000 0.869 57 R HN 0.240 nan 8.270 nan 0.000 0.440 58 I N 0.277 120.863 120.570 0.026 0.000 2.226 58 I HA -0.268 3.903 4.170 0.002 0.000 0.245 58 I C 2.310 178.431 176.117 0.006 0.000 1.100 58 I CA 1.646 62.940 61.300 -0.009 0.000 1.374 58 I CB -1.122 36.870 38.000 -0.013 0.000 1.057 58 I HN 0.238 nan 8.210 nan 0.000 0.413 59 H N 1.586 120.662 119.070 0.010 0.000 2.319 59 H HA -0.160 4.397 4.556 0.002 0.000 0.297 59 H C 2.433 177.783 175.328 0.035 0.000 1.097 59 H CA 2.082 58.161 56.048 0.052 0.000 1.285 59 H CB 0.031 29.825 29.762 0.055 0.000 1.368 59 H HN 0.177 nan 8.280 nan 0.000 0.495 60 R N -0.663 119.870 120.500 0.054 0.000 2.092 60 R HA -0.060 4.281 4.340 0.002 0.000 0.231 60 R C 2.312 178.593 176.300 -0.032 0.000 1.119 60 R CA 1.157 57.263 56.100 0.010 0.000 0.970 60 R CB -0.312 30.025 30.300 0.062 0.000 0.864 60 R HN 0.297 nan 8.270 nan 0.000 0.440 61 L N 0.397 121.598 121.223 -0.037 0.000 2.056 61 L HA -0.110 4.231 4.340 0.002 0.000 0.207 61 L C 1.990 178.818 176.870 -0.070 0.000 1.078 61 L CA 1.774 56.592 54.840 -0.036 0.000 0.749 61 L CB -0.240 41.791 42.059 -0.045 0.000 0.901 61 L HN 0.105 nan 8.230 nan 0.000 0.433 62 M N -0.669 118.825 119.600 -0.177 0.000 2.132 62 M HA -0.167 4.314 4.480 0.002 0.000 0.263 62 M C 2.462 178.680 176.300 -0.137 0.000 1.065 62 M CA 1.510 56.639 55.300 -0.284 0.000 1.122 62 M CB -1.249 30.971 32.600 -0.634 0.000 1.365 62 M HN 0.323 nan 8.290 nan 0.000 0.411 63 R N 0.537 120.938 120.500 -0.165 0.000 2.096 63 R HA -0.200 4.141 4.340 0.002 0.000 0.240 63 R C 2.313 178.606 176.300 -0.011 0.000 1.139 63 R CA 1.682 57.718 56.100 -0.107 0.000 0.952 63 R CB -0.532 29.666 30.300 -0.169 0.000 0.854 63 R HN 0.371 nan 8.270 nan 0.000 0.436 64 L N 0.648 121.886 121.223 0.025 0.000 1.989 64 L HA -0.209 4.132 4.340 0.002 0.000 0.211 64 L C 2.183 179.172 176.870 0.199 0.000 1.071 64 L CA 1.562 56.477 54.840 0.126 0.000 0.749 64 L CB -0.246 41.902 42.059 0.148 0.000 0.890 64 L HN 0.301 nan 8.230 nan 0.000 0.431 65 L N -1.142 120.178 121.223 0.163 0.000 2.056 65 L HA -0.199 4.142 4.340 0.002 0.000 0.207 65 L C 2.471 179.459 176.870 0.196 0.000 1.078 65 L CA 0.883 55.852 54.840 0.214 0.000 0.749 65 L CB -0.498 41.728 42.059 0.278 0.000 0.901 65 L HN 0.148 nan 8.230 nan 0.000 0.433 66 V N 0.089 120.094 119.914 0.150 0.000 2.343 66 V HA -0.285 3.836 4.120 0.002 0.000 0.247 66 V C 2.748 178.876 176.094 0.056 0.000 1.051 66 V CA 1.757 64.133 62.300 0.127 0.000 1.036 66 V CB -0.803 31.100 31.823 0.134 0.000 0.654 66 V HN 0.483 nan 8.190 nan 0.000 0.451 67 A N -0.658 122.163 122.820 0.002 0.000 1.933 67 A HA -0.166 4.155 4.320 0.002 0.000 0.218 67 A C 1.799 179.237 177.584 -0.245 0.000 1.175 67 A CA 1.664 53.611 52.037 -0.150 0.000 0.628 67 A CB -0.651 18.203 19.000 -0.244 0.000 0.814 67 A HN 0.515 nan 8.150 nan 0.000 0.444 68 F N 0.006 119.963 119.950 0.013 0.000 2.731 68 F HA 0.199 4.728 4.527 0.002 0.000 0.304 68 F C 0.595 176.382 175.800 -0.021 0.000 1.133 68 F CA 0.613 58.610 58.000 -0.005 0.000 1.380 68 F CB -0.472 38.524 39.000 -0.007 0.000 1.079 68 F HN 0.364 nan 8.300 nan 0.000 0.550 69 E N -1.120 119.140 120.200 0.100 0.000 2.637 69 E HA -0.271 4.081 4.350 0.002 0.000 0.265 69 E C 1.197 177.794 176.600 -0.004 0.000 1.073 69 E CA 0.330 56.757 56.400 0.045 0.000 0.778 69 E CB -1.834 27.884 29.700 0.031 0.000 1.362 69 E HN 0.488 nan 8.360 nan 0.000 0.413 70 I N -0.857 119.704 120.570 -0.015 0.000 2.385 70 I HA 0.006 4.177 4.170 0.002 0.000 0.244 70 I C 1.026 176.915 176.117 -0.381 0.000 1.089 70 I CA 0.875 62.054 61.300 -0.202 0.000 1.410 70 I CB 0.153 38.032 38.000 -0.201 0.000 1.117 70 I HN -0.034 nan 8.210 nan 0.000 0.429 71 F N -0.074 119.862 119.950 -0.023 0.000 2.585 71 F HA 0.454 4.982 4.527 0.002 0.000 0.350 71 F C 0.272 176.081 175.800 0.015 0.000 1.074 71 F CA -0.675 57.305 58.000 -0.033 0.000 1.032 71 F CB 0.759 39.715 39.000 -0.073 0.000 1.330 71 F HN -0.075 nan 8.300 nan 0.000 0.495 72 Q N 0.028 119.993 119.800 0.276 0.000 2.687 72 Q HA 0.742 5.083 4.340 0.002 0.000 0.305 72 Q C -0.340 175.791 176.000 0.218 0.000 1.006 72 Q CA -0.874 55.041 55.803 0.187 0.000 0.763 72 Q CB 2.230 31.033 28.738 0.108 0.000 1.506 72 Q HN 1.088 nan 8.270 nan 0.000 0.459 73 G N 0.645 109.522 108.800 0.128 0.000 2.681 73 G HA2 0.004 3.965 3.960 0.002 0.000 0.220 73 G HA3 0.004 3.965 3.960 0.002 0.000 0.220 73 G C -1.286 173.604 174.900 -0.017 0.000 1.353 73 G CA 0.064 45.192 45.100 0.047 0.000 0.872 73 G HN 1.282 nan 8.290 nan 0.000 0.557 74 D N -3.875 116.349 120.400 -0.293 0.000 2.643 74 D HA 0.606 5.248 4.640 0.002 0.000 0.283 74 D C 0.770 176.566 176.300 -0.840 0.000 1.242 74 D CA 0.425 54.146 54.000 -0.466 0.000 0.863 74 D CB 0.845 41.548 40.800 -0.162 0.000 1.382 74 D HN 0.703 nan 8.370 nan 0.000 0.444 75 T N -1.412 112.742 114.554 -0.667 0.000 2.915 75 T HA -0.063 4.288 4.350 0.002 0.000 0.269 75 T C 1.339 175.882 174.700 -0.262 0.000 1.071 75 T CA 1.596 63.393 62.100 -0.506 0.000 1.132 75 T CB -0.168 68.657 68.868 -0.071 0.000 0.878 75 T HN 0.419 nan 8.240 nan 0.000 0.479 76 R N 0.596 120.983 120.500 -0.188 0.000 2.075 76 R HA 0.101 4.442 4.340 0.002 0.000 0.226 76 R C 1.782 178.019 176.300 -0.105 0.000 1.114 76 R CA 1.392 57.426 56.100 -0.109 0.000 0.972 76 R CB -0.113 30.143 30.300 -0.074 0.000 0.869 76 R HN 0.354 nan 8.270 nan 0.000 0.437 77 D N -0.226 120.099 120.400 -0.125 0.000 2.366 77 D HA 0.146 4.787 4.640 0.002 0.000 0.205 77 D C 0.639 176.875 176.300 -0.107 0.000 1.022 77 D CA 0.915 54.859 54.000 -0.092 0.000 0.868 77 D CB 0.877 41.634 40.800 -0.071 0.000 0.953 77 D HN 0.354 nan 8.370 nan 0.000 0.514 78 G N 0.440 109.125 108.800 -0.192 0.000 2.770 78 G HA2 -0.146 3.815 3.960 0.002 0.000 0.686 78 G HA3 -0.146 3.815 3.960 0.002 0.000 0.686 78 G C -1.092 173.684 174.900 -0.207 0.000 1.180 78 G CA -1.072 43.916 45.100 -0.187 0.000 0.767 78 G HN -0.016 nan 8.290 nan 0.000 0.646 79 Y N 0.139 120.419 120.300 -0.033 0.000 2.314 79 Y HA 0.634 5.186 4.550 0.002 0.000 0.334 79 Y C 1.097 176.988 175.900 -0.015 0.000 1.266 79 Y CA 0.834 58.909 58.100 -0.041 0.000 1.391 79 Y CB 1.412 39.797 38.460 -0.124 0.000 1.306 79 Y HN 1.235 nan 8.280 nan 0.000 0.558 80 A N 1.391 124.336 122.820 0.207 0.000 2.569 80 A HA 0.526 4.847 4.320 0.002 0.000 0.290 80 A C -1.016 176.676 177.584 0.180 0.000 1.136 80 A CA -1.163 50.960 52.037 0.144 0.000 0.710 80 A CB 1.128 20.189 19.000 0.100 0.000 1.303 80 A HN 0.705 nan 8.150 nan 0.000 0.413 81 N N 0.817 119.552 118.700 0.057 0.000 2.503 81 N HA 0.468 5.210 4.740 0.002 0.000 0.267 81 N C 0.140 175.565 175.510 -0.142 0.000 1.214 81 N CA 0.647 53.610 53.050 -0.145 0.000 0.959 81 N CB 1.195 39.235 38.487 -0.745 0.000 1.142 81 N HN 0.849 nan 8.380 nan 0.000 0.455 82 T N -2.370 112.079 114.554 -0.176 0.000 2.940 82 T HA 0.411 4.762 4.350 0.002 0.000 0.288 82 T C -1.975 172.716 174.700 -0.014 0.000 1.045 82 T CA -1.786 60.279 62.100 -0.059 0.000 1.018 82 T CB 1.857 70.689 68.868 -0.061 0.000 1.151 82 T HN 0.065 nan 8.240 nan 0.000 0.529 83 P HA -0.094 nan 4.420 nan 0.000 0.216 83 P C 1.551 178.842 177.300 -0.015 0.000 1.150 83 P CA 1.337 64.481 63.100 0.073 0.000 0.843 83 P CB -0.259 31.453 31.700 0.021 0.000 0.787 84 T N -0.696 113.802 114.554 -0.094 0.000 2.737 84 T HA -0.135 4.216 4.350 0.002 0.000 0.265 84 T C 1.973 176.540 174.700 -0.223 0.000 1.038 84 T CA 2.018 64.019 62.100 -0.165 0.000 1.144 84 T CB -0.939 67.827 68.868 -0.170 0.000 0.866 84 T HN 0.264 nan 8.240 nan 0.000 0.434 85 S N 1.194 116.694 115.700 -0.333 0.000 2.453 85 S HA -0.143 4.328 4.470 0.002 0.000 0.231 85 S C 1.824 176.275 174.600 -0.248 0.000 1.005 85 S CA 0.674 58.575 58.200 -0.499 0.000 0.949 85 S CB -0.657 61.903 63.200 -1.067 0.000 0.774 85 S HN 0.507 nan 8.310 nan 0.000 0.510 86 H N 1.667 120.674 119.070 -0.106 0.000 2.456 86 H HA 0.119 4.676 4.556 0.002 0.000 0.296 86 H C 1.885 177.201 175.328 -0.020 0.000 1.079 86 H CA 1.394 57.423 56.048 -0.031 0.000 1.322 86 H CB -0.273 29.479 29.762 -0.017 0.000 1.388 86 H HN 0.429 nan 8.280 nan 0.000 0.538 87 L N 0.383 121.638 121.223 0.052 0.000 2.362 87 L HA -0.114 4.227 4.340 0.002 0.000 0.219 87 L C 2.093 179.015 176.870 0.086 0.000 1.134 87 L CA 0.426 55.294 54.840 0.047 0.000 0.807 87 L CB -0.194 41.780 42.059 -0.142 0.000 0.927 87 L HN 0.186 nan 8.230 nan 0.000 0.447 88 L N -0.898 120.341 121.223 0.028 0.000 2.492 88 L HA 0.026 4.367 4.340 0.002 0.000 0.223 88 L C 1.148 178.064 176.870 0.077 0.000 1.132 88 L CA 0.029 54.896 54.840 0.045 0.000 0.850 88 L CB -0.332 41.721 42.059 -0.011 0.000 0.966 88 L HN 0.171 nan 8.230 nan 0.000 0.454 89 R N 0.725 121.281 120.500 0.094 0.000 2.694 89 R HA -0.009 4.332 4.340 0.002 0.000 0.268 89 R C 0.151 176.504 176.300 0.088 0.000 1.061 89 R CA -0.236 55.925 56.100 0.103 0.000 1.133 89 R CB 0.350 30.733 30.300 0.137 0.000 1.020 89 R HN -0.143 nan 8.270 nan 0.000 0.475 90 D N 2.848 123.293 120.400 0.074 0.000 2.608 90 D HA 0.130 4.772 4.640 0.002 0.000 0.224 90 D C -0.939 175.394 176.300 0.055 0.000 1.123 90 D CA -0.164 53.872 54.000 0.060 0.000 1.030 90 D CB -0.135 40.695 40.800 0.050 0.000 1.093 90 D HN 0.279 nan 8.370 nan 0.000 0.497 91 V N -0.146 119.803 119.914 0.059 0.000 3.078 91 V HA 0.585 4.706 4.120 0.002 0.000 0.311 91 V C -0.326 175.794 176.094 0.044 0.000 1.138 91 V CA -1.423 60.907 62.300 0.050 0.000 1.007 91 V CB 1.566 33.422 31.823 0.056 0.000 1.045 91 V HN 0.319 nan 8.190 nan 0.000 0.432 92 E N 1.821 122.041 120.200 0.033 0.000 2.529 92 E HA 0.430 4.781 4.350 0.002 0.000 0.259 92 E C 1.014 177.637 176.600 0.038 0.000 0.966 92 E CA 0.463 56.880 56.400 0.028 0.000 0.937 92 E CB 0.121 29.834 29.700 0.022 0.000 0.923 92 E HN 2.275 nan 8.360 nan 0.000 0.468 93 G N 2.510 111.328 108.800 0.029 0.000 2.162 93 G HA2 -0.361 3.600 3.960 0.002 0.000 0.260 93 G HA3 -0.361 3.600 3.960 0.002 0.000 0.260 93 G C 0.338 175.280 174.900 0.070 0.000 0.976 93 G CA 0.414 45.538 45.100 0.039 0.000 0.655 93 G HN 1.126 nan 8.290 nan 0.000 0.533 94 S N -1.121 114.629 115.700 0.082 0.000 2.661 94 S HA 0.721 5.192 4.470 0.002 0.000 0.265 94 S C 0.623 175.323 174.600 0.168 0.000 1.225 94 S CA -0.281 58.028 58.200 0.181 0.000 0.986 94 S CB 0.939 64.223 63.200 0.140 0.000 1.008 94 S HN 0.335 nan 8.310 nan 0.000 0.565 95 F N 0.153 120.096 119.950 -0.012 0.000 2.660 95 F HA 0.418 4.947 4.527 0.002 0.000 0.302 95 F C 2.164 177.955 175.800 -0.015 0.000 1.103 95 F CA -0.660 57.321 58.000 -0.032 0.000 1.340 95 F CB -0.433 38.540 39.000 -0.045 0.000 1.048 95 F HN 0.660 nan 8.300 nan 0.000 0.551 96 R N 0.790 121.376 120.500 0.145 0.000 2.080 96 R HA -0.165 4.176 4.340 0.002 0.000 0.236 96 R C 1.586 177.950 176.300 0.107 0.000 1.137 96 R CA 2.285 58.452 56.100 0.111 0.000 0.943 96 R CB -0.291 30.061 30.300 0.088 0.000 0.846 96 R HN 0.147 nan 8.270 nan 0.000 0.431 97 D N 0.299 120.744 120.400 0.075 0.000 2.178 97 D HA -0.214 4.427 4.640 0.002 0.000 0.201 97 D C 1.895 178.274 176.300 0.133 0.000 0.980 97 D CA 1.220 55.279 54.000 0.098 0.000 0.842 97 D CB -0.140 40.686 40.800 0.043 0.000 0.948 97 D HN 0.377 nan 8.370 nan 0.000 0.472 98 M N 0.730 120.343 119.600 0.023 0.000 2.086 98 M HA -0.154 4.327 4.480 0.002 0.000 0.261 98 M C 2.144 178.465 176.300 0.036 0.000 1.067 98 M CA 1.081 56.349 55.300 -0.053 0.000 1.116 98 M CB 0.057 32.490 32.600 -0.278 0.000 1.348 98 M HN -0.152 nan 8.290 nan 0.000 0.407 99 V N 1.147 121.125 119.914 0.107 0.000 2.287 99 V HA -0.312 3.809 4.120 0.002 0.000 0.248 99 V C 2.376 178.682 176.094 0.354 0.000 1.053 99 V CA 1.734 64.154 62.300 0.200 0.000 1.027 99 V CB -0.758 31.171 31.823 0.178 0.000 0.646 99 V HN 0.510 nan 8.190 nan 0.000 0.447 100 L N -1.507 119.922 121.223 0.344 0.000 2.027 100 L HA -0.171 4.171 4.340 0.002 0.000 0.206 100 L C 2.387 179.507 176.870 0.416 0.000 1.074 100 L CA 1.831 56.934 54.840 0.437 0.000 0.745 100 L CB -0.619 41.622 42.059 0.303 0.000 0.898 100 L HN 0.317 nan 8.230 nan 0.000 0.433 101 F N -0.370 119.746 119.950 0.276 0.000 2.102 101 F HA -0.272 4.256 4.527 0.001 0.000 0.298 101 F C 2.419 178.386 175.800 0.278 0.000 1.105 101 F CA 1.505 59.657 58.000 0.253 0.000 1.239 101 F CB -0.263 38.910 39.000 0.288 0.000 0.991 101 F HN -0.052 nan 8.300 nan 0.000 0.474 102 Y N 0.170 120.702 120.300 0.387 0.000 2.224 102 Y HA -0.033 4.518 4.550 0.002 0.000 0.289 102 Y C 2.659 178.672 175.900 0.188 0.000 1.146 102 Y CA 1.050 59.386 58.100 0.394 0.000 1.182 102 Y CB -1.407 37.294 38.460 0.400 0.000 0.983 102 Y HN 0.088 nan 8.280 nan 0.000 0.524 103 G N -1.303 107.615 108.800 0.198 0.000 2.848 103 G HA2 -0.010 3.951 3.960 0.002 0.000 0.208 103 G HA3 -0.010 3.951 3.960 0.002 0.000 0.208 103 G C 1.144 175.723 174.900 -0.536 0.000 1.152 103 G CA 0.429 45.336 45.100 -0.322 0.000 0.789 103 G HN 0.391 nan 8.290 nan 0.000 0.531 104 E N -0.433 119.655 120.200 -0.186 0.000 2.694 104 E HA 0.139 4.490 4.350 0.002 0.000 0.224 104 E C 1.948 178.526 176.600 -0.037 0.000 1.068 104 E CA -0.217 56.111 56.400 -0.121 0.000 1.043 104 E CB 0.194 29.856 29.700 -0.063 0.000 2.367 104 E HN 0.067 nan 8.360 nan 0.000 0.565 105 E N 0.731 120.753 120.200 -0.297 0.000 2.049 105 E HA -0.172 4.179 4.350 0.002 0.000 0.198 105 E C 1.625 178.311 176.600 0.143 0.000 1.007 105 E CA 1.452 57.701 56.400 -0.251 0.000 0.809 105 E CB -0.119 28.969 29.700 -1.020 0.000 0.749 105 E HN 0.141 nan 8.360 nan 0.000 0.450 106 F N -0.788 119.246 119.950 0.140 0.000 2.558 106 F HA 0.035 4.564 4.527 0.003 0.000 0.298 106 F C 2.144 178.121 175.800 0.295 0.000 1.119 106 F CA 0.881 59.042 58.000 0.269 0.000 1.451 106 F CB -0.843 38.280 39.000 0.204 0.000 1.091 106 F HN 0.174 nan 8.300 nan 0.000 0.563 107 H N 0.327 119.552 119.070 0.257 0.000 2.321 107 H HA -0.050 4.507 4.556 0.002 0.000 0.300 107 H C 2.238 177.647 175.328 0.135 0.000 1.087 107 H CA 1.846 57.977 56.048 0.138 0.000 1.319 107 H CB -0.125 29.619 29.762 -0.031 0.000 1.379 107 H HN 0.071 nan 8.280 nan 0.000 0.501 108 A N 0.780 123.657 122.820 0.096 0.000 1.933 108 A HA -0.069 4.252 4.320 0.002 0.000 0.218 108 A C 2.581 180.103 177.584 -0.103 0.000 1.175 108 A CA 1.692 53.678 52.037 -0.086 0.000 0.628 108 A CB -1.294 17.620 19.000 -0.144 0.000 0.814 108 A HN 0.635 nan 8.150 nan 0.000 0.444 109 A N -1.885 120.998 122.820 0.106 0.000 1.930 109 A HA -0.114 4.207 4.320 0.002 0.000 0.217 109 A C 1.830 179.370 177.584 -0.074 0.000 1.175 109 A CA 1.198 53.266 52.037 0.051 0.000 0.627 109 A CB -0.736 18.458 19.000 0.323 0.000 0.815 109 A HN 0.730 nan 8.150 nan 0.000 0.443 110 W N 0.158 121.434 121.300 -0.039 0.000 3.047 110 W HA 0.078 4.739 4.660 0.002 0.000 0.250 110 W C 2.158 178.602 176.519 -0.125 0.000 1.314 110 W CA 1.077 58.380 57.345 -0.069 0.000 1.540 110 W CB -0.147 29.282 29.460 -0.052 0.000 1.127 110 W HN 0.231 nan 8.180 nan 0.000 0.679 111 T N 1.229 115.778 114.554 -0.009 0.000 2.643 111 T HA -0.120 4.232 4.350 0.002 0.000 0.264 111 T C -0.896 173.774 174.700 -0.050 0.000 1.045 111 T CA 1.165 63.219 62.100 -0.078 0.000 1.155 111 T CB -1.451 67.319 68.868 -0.164 0.000 0.863 111 T HN -0.071 nan 8.240 nan 0.000 0.420 112 P HA 0.461 nan 4.420 nan 0.000 0.220 112 P C 0.410 177.667 177.300 -0.072 0.000 1.793 112 P CA 0.084 63.137 63.100 -0.078 0.000 0.917 112 P CB -0.197 31.437 31.700 -0.109 0.000 1.755 113 A N -0.305 122.492 122.820 -0.039 0.000 1.933 113 A HA -0.189 4.132 4.320 0.002 0.000 0.218 113 A C 2.364 179.948 177.584 0.000 0.000 1.175 113 A CA 1.415 53.421 52.037 -0.052 0.000 0.628 113 A CB -1.480 17.579 19.000 0.098 0.000 0.814 113 A HN 0.413 nan 8.150 nan 0.000 0.444 114 C N -0.890 118.420 119.300 0.016 0.000 2.413 114 C HA -0.110 4.351 4.460 0.002 0.000 0.278 114 C C 2.666 177.660 174.990 0.006 0.000 1.224 114 C CA 1.545 60.572 59.018 0.015 0.000 1.732 114 C CB -0.992 26.756 27.740 0.012 0.000 2.050 114 C HN 0.662 nan 8.230 nan 0.000 0.463 115 E N 0.298 120.495 120.200 -0.006 0.000 2.118 115 E HA -0.144 4.208 4.350 0.002 0.000 0.195 115 E C 2.283 178.891 176.600 0.014 0.000 0.992 115 E CA 1.463 57.860 56.400 -0.005 0.000 0.804 115 E CB -0.408 29.281 29.700 -0.019 0.000 0.741 115 E HN 0.715 nan 8.360 nan 0.000 0.458 116 A N 0.682 123.513 122.820 0.017 0.000 1.877 116 A HA -0.146 4.175 4.320 0.002 0.000 0.216 116 A C 2.385 180.114 177.584 0.243 0.000 1.186 116 A CA 1.160 53.252 52.037 0.091 0.000 0.620 116 A CB -0.648 18.336 19.000 -0.025 0.000 0.822 116 A HN 0.242 nan 8.150 nan 0.000 0.443 117 L N -0.681 120.623 121.223 0.136 0.000 2.156 117 L HA -0.086 4.256 4.340 0.002 0.000 0.208 117 L C 2.523 179.362 176.870 -0.053 0.000 1.095 117 L CA 0.569 55.405 54.840 -0.007 0.000 0.770 117 L CB -0.341 41.698 42.059 -0.033 0.000 0.914 117 L HN 0.372 nan 8.230 nan 0.000 0.439 118 L N -0.707 120.510 121.223 -0.010 0.000 2.005 118 L HA -0.187 4.154 4.340 0.002 0.000 0.207 118 L C 2.820 179.687 176.870 -0.006 0.000 1.072 118 L CA 1.836 56.666 54.840 -0.016 0.000 0.744 118 L CB -0.595 41.459 42.059 -0.007 0.000 0.895 118 L HN 0.394 nan 8.230 nan 0.000 0.433 119 S N -0.971 114.742 115.700 0.022 0.000 2.436 119 S HA 0.030 4.501 4.470 0.002 0.000 0.228 119 S C 1.654 176.288 174.600 0.057 0.000 1.014 119 S CA 0.653 58.872 58.200 0.031 0.000 0.950 119 S CB 0.255 63.472 63.200 0.029 0.000 0.784 119 S HN 0.586 nan 8.310 nan 0.000 0.504 120 G N 0.524 109.396 108.800 0.121 0.000 2.176 120 G HA2 -0.225 3.737 3.960 0.002 0.000 0.253 120 G HA3 -0.225 3.737 3.960 0.002 0.000 0.253 120 G C 0.148 175.214 174.900 0.278 0.000 0.979 120 G CA 0.330 45.562 45.100 0.221 0.000 0.641 120 G HN 0.659 nan 8.290 nan 0.000 0.530 121 T N 3.410 118.054 114.554 0.151 0.000 2.761 121 T HA 0.495 4.847 4.350 0.002 0.000 0.296 121 T C -2.013 172.630 174.700 -0.095 0.000 0.934 121 T CA -0.699 61.423 62.100 0.035 0.000 1.091 121 T CB 1.693 70.566 68.868 0.008 0.000 0.896 121 T HN 0.089 nan 8.240 nan 0.000 0.515 122 P HA 0.038 nan 4.420 nan 0.000 0.266 122 P C 1.218 178.308 177.300 -0.349 0.000 1.186 122 P CA 0.107 62.833 63.100 -0.624 0.000 0.767 122 P CB 0.384 31.788 31.700 -0.493 0.000 0.820 123 G N 1.647 110.190 108.800 -0.428 0.000 2.432 123 G HA2 -0.288 3.673 3.960 0.002 0.000 0.219 123 G HA3 -0.288 3.673 3.960 0.002 0.000 0.219 123 G C 1.286 176.073 174.900 -0.187 0.000 1.135 123 G CA 0.206 45.133 45.100 -0.290 0.000 0.767 123 G HN 0.457 nan 8.290 nan 0.000 0.550 124 F N 1.427 121.233 119.950 -0.239 0.000 2.091 124 F HA -0.131 4.397 4.527 0.002 0.000 0.299 124 F C 2.561 178.383 175.800 0.037 0.000 1.103 124 F CA 2.257 60.241 58.000 -0.028 0.000 1.228 124 F CB -0.106 38.869 39.000 -0.041 0.000 0.984 124 F HN 0.333 nan 8.300 nan 0.000 0.477 125 E N 0.112 120.380 120.200 0.114 0.000 2.107 125 E HA -0.175 4.177 4.350 0.002 0.000 0.191 125 E C 2.261 178.834 176.600 -0.046 0.000 0.982 125 E CA 1.179 57.633 56.400 0.090 0.000 0.809 125 E CB -0.258 29.493 29.700 0.085 0.000 0.756 125 E HN 0.533 nan 8.360 nan 0.000 0.459 126 L N 0.358 121.520 121.223 -0.102 0.000 2.083 126 L HA -0.139 4.202 4.340 0.002 0.000 0.209 126 L C 2.620 179.365 176.870 -0.209 0.000 1.083 126 L CA 1.142 55.905 54.840 -0.128 0.000 0.752 126 L CB -0.400 41.585 42.059 -0.124 0.000 0.899 126 L HN 0.236 nan 8.230 nan 0.000 0.433 127 A N -0.918 121.706 122.820 -0.326 0.000 1.930 127 A HA -0.066 4.255 4.320 0.002 0.000 0.215 127 A C 1.721 178.845 177.584 -0.767 0.000 1.176 127 A CA 1.218 52.914 52.037 -0.569 0.000 0.632 127 A CB -0.293 18.285 19.000 -0.703 0.000 0.819 127 A HN 0.371 nan 8.150 nan 0.000 0.445 128 F N -1.777 117.918 119.950 -0.426 0.000 2.728 128 F HA 0.381 4.908 4.527 0.001 0.000 0.314 128 F C 1.718 177.446 175.800 -0.120 0.000 1.094 128 F CA 0.430 58.228 58.000 -0.336 0.000 1.217 128 F CB 0.594 39.221 39.000 -0.621 0.000 1.056 128 F HN 0.330 nan 8.300 nan 0.000 0.577 129 G N 1.289 110.107 108.800 0.031 0.000 2.143 129 G HA2 -0.245 3.716 3.960 0.002 0.000 0.248 129 G HA3 -0.245 3.716 3.960 0.002 0.000 0.248 129 G C -0.031 174.931 174.900 0.104 0.000 0.991 129 G CA 0.435 45.567 45.100 0.053 0.000 0.689 129 G HN 0.486 nan 8.290 nan 0.000 0.522 130 E N -0.237 120.062 120.200 0.165 0.000 2.416 130 E HA 0.444 4.795 4.350 0.002 0.000 0.280 130 E C -0.932 175.828 176.600 0.266 0.000 1.055 130 E CA -0.775 55.737 56.400 0.186 0.000 0.825 130 E CB 0.662 30.476 29.700 0.190 0.000 1.312 130 E HN 0.206 nan 8.360 nan 0.000 0.452 131 D N 0.927 121.451 120.400 0.207 0.000 2.357 131 D HA -0.029 4.613 4.640 0.002 0.000 0.242 131 D C 0.589 177.000 176.300 0.185 0.000 1.153 131 D CA -0.475 53.650 54.000 0.208 0.000 0.918 131 D CB 0.969 41.855 40.800 0.142 0.000 1.181 131 D HN 0.413 nan 8.370 nan 0.000 0.435 132 F N 1.250 121.048 119.950 -0.254 0.000 2.063 132 F HA -0.312 4.217 4.527 0.003 0.000 0.298 132 F C 1.803 177.279 175.800 -0.539 0.000 1.105 132 F CA 1.621 59.119 58.000 -0.836 0.000 1.215 132 F CB -0.562 37.707 39.000 -1.218 0.000 0.972 132 F HN 0.385 nan 8.300 nan 0.000 0.483 133 Y N -0.303 119.901 120.300 -0.161 0.000 2.293 133 Y HA -0.151 4.400 4.550 0.002 0.000 0.291 133 Y C 2.774 178.588 175.900 -0.142 0.000 1.137 133 Y CA 1.358 59.340 58.100 -0.197 0.000 1.202 133 Y CB -1.203 37.233 38.460 -0.039 0.000 0.990 133 Y HN -0.000 nan 8.280 nan 0.000 0.537 134 S N -0.631 115.105 115.700 0.060 0.000 2.359 134 S HA -0.277 4.194 4.470 0.002 0.000 0.224 134 S C 1.833 176.446 174.600 0.022 0.000 1.035 134 S CA 1.588 59.819 58.200 0.053 0.000 1.018 134 S CB -0.821 62.434 63.200 0.093 0.000 0.876 134 S HN 0.593 nan 8.310 nan 0.000 0.448 135 Y N 2.411 122.642 120.300 -0.115 0.000 2.114 135 Y HA -0.199 4.352 4.550 0.003 0.000 0.282 135 Y C 1.919 177.678 175.900 -0.235 0.000 1.165 135 Y CA 1.529 59.547 58.100 -0.136 0.000 1.148 135 Y CB -0.483 37.945 38.460 -0.054 0.000 0.972 135 Y HN 0.147 nan 8.280 nan 0.000 0.504 136 L N -0.088 120.967 121.223 -0.279 0.000 2.127 136 L HA -0.261 4.080 4.340 0.002 0.000 0.211 136 L C 2.331 179.085 176.870 -0.194 0.000 1.089 136 L CA 1.322 55.986 54.840 -0.293 0.000 0.757 136 L CB -0.578 41.287 42.059 -0.323 0.000 0.899 136 L HN 0.148 nan 8.230 nan 0.000 0.434 137 K N -0.037 120.282 120.400 -0.135 0.000 2.137 137 K HA -0.072 4.249 4.320 0.002 0.000 0.202 137 K C 2.042 178.576 176.600 -0.109 0.000 1.052 137 K CA 0.972 57.207 56.287 -0.086 0.000 0.961 137 K CB -0.275 32.203 32.500 -0.037 0.000 0.741 137 K HN 0.327 nan 8.250 nan 0.000 0.452 138 R N 0.465 120.882 120.500 -0.138 0.000 2.051 138 R HA 0.003 4.344 4.340 0.002 0.000 0.225 138 R C 0.676 176.858 176.300 -0.196 0.000 1.155 138 R CA 0.989 57.012 56.100 -0.129 0.000 0.945 138 R CB -0.672 29.576 30.300 -0.087 0.000 0.840 138 R HN 0.130 nan 8.270 nan 0.000 0.432 139 C N 3.716 122.787 119.300 -0.381 0.000 2.651 139 C HA 0.327 4.788 4.460 0.002 0.000 0.410 139 C C -2.166 172.644 174.990 -0.300 0.000 1.372 139 C CA -2.088 56.665 59.018 -0.441 0.000 1.707 139 C CB 0.003 27.139 27.740 -1.007 0.000 2.501 139 C HN 0.425 nan 8.230 nan 0.000 0.598 140 P HA 0.179 nan 4.420 nan 0.000 0.262 140 P C 0.277 177.533 177.300 -0.074 0.000 1.199 140 P CA 1.207 64.251 63.100 -0.092 0.000 0.763 140 P CB 0.390 32.058 31.700 -0.054 0.000 0.790 141 D N 2.311 122.682 120.400 -0.047 0.000 2.704 141 D HA -0.223 4.418 4.640 0.002 0.000 0.186 141 D C 1.221 177.540 176.300 0.031 0.000 0.957 141 D CA 1.633 55.633 54.000 0.000 0.000 1.011 141 D CB -1.490 39.322 40.800 0.020 0.000 1.064 141 D HN 0.289 nan 8.370 nan 0.000 0.453 142 A N 0.297 123.101 122.820 -0.028 0.000 1.898 142 A HA 0.258 4.580 4.320 0.002 0.000 0.216 142 A C 2.468 180.137 177.584 0.141 0.000 1.181 142 A CA 2.403 54.480 52.037 0.067 0.000 0.620 142 A CB -1.033 17.849 19.000 -0.197 0.000 0.819 142 A HN 0.510 nan 8.150 nan 0.000 0.442 143 G N -0.415 108.403 108.800 0.029 0.000 2.446 143 G HA2 -0.292 3.669 3.960 0.002 0.000 0.217 143 G HA3 -0.292 3.669 3.960 0.002 0.000 0.217 143 G C 1.758 176.714 174.900 0.094 0.000 1.168 143 G CA 1.108 46.244 45.100 0.059 0.000 0.771 143 G HN 0.562 nan 8.290 nan 0.000 0.551 144 R N 0.352 120.891 120.500 0.065 0.000 2.083 144 R HA -0.039 4.302 4.340 0.002 0.000 0.237 144 R C 2.738 179.080 176.300 0.071 0.000 1.137 144 R CA 1.326 57.459 56.100 0.054 0.000 0.951 144 R CB -0.304 30.020 30.300 0.041 0.000 0.851 144 R HN 0.277 nan 8.270 nan 0.000 0.434 145 R N -0.702 119.878 120.500 0.133 0.000 2.096 145 R HA -0.153 4.188 4.340 0.002 0.000 0.235 145 R C 2.204 178.565 176.300 0.103 0.000 1.127 145 R CA 1.498 57.712 56.100 0.190 0.000 0.968 145 R CB -0.401 30.108 30.300 0.348 0.000 0.861 145 R HN 0.241 nan 8.270 nan 0.000 0.440 146 F N 1.434 121.298 119.950 -0.144 0.000 2.186 146 F HA -0.065 4.463 4.527 0.001 0.000 0.299 146 F C 1.864 177.535 175.800 -0.216 0.000 1.090 146 F CA 1.102 58.827 58.000 -0.457 0.000 1.307 146 F CB -0.206 38.536 39.000 -0.429 0.000 1.019 146 F HN -0.107 nan 8.300 nan 0.000 0.489 147 L N -0.815 120.294 121.223 -0.190 0.000 2.046 147 L HA -0.240 4.101 4.340 0.002 0.000 0.208 147 L C 2.376 179.105 176.870 -0.234 0.000 1.077 147 L CA 0.529 55.235 54.840 -0.223 0.000 0.747 147 L CB -0.762 41.255 42.059 -0.070 0.000 0.896 147 L HN 0.160 nan 8.230 nan 0.000 0.432 148 L N -0.036 121.097 121.223 -0.150 0.000 2.046 148 L HA -0.159 4.182 4.340 0.002 0.000 0.208 148 L C 2.806 179.563 176.870 -0.189 0.000 1.077 148 L CA 2.051 56.819 54.840 -0.120 0.000 0.747 148 L CB -1.463 40.576 42.059 -0.033 0.000 0.896 148 L HN 0.182 nan 8.230 nan 0.000 0.432 149 A N -1.297 121.381 122.820 -0.237 0.000 1.908 149 A HA -0.229 4.093 4.320 0.002 0.000 0.218 149 A C 2.201 179.554 177.584 -0.386 0.000 1.181 149 A CA 1.841 53.721 52.037 -0.261 0.000 0.627 149 A CB -0.414 18.442 19.000 -0.240 0.000 0.818 149 A HN 0.329 nan 8.150 nan 0.000 0.445 150 M N -0.231 119.041 119.600 -0.547 0.000 2.296 150 M HA -0.058 4.423 4.480 0.002 0.000 0.265 150 M C 1.708 177.777 176.300 -0.385 0.000 1.064 150 M CA 1.073 56.075 55.300 -0.496 0.000 1.109 150 M CB -0.951 31.304 32.600 -0.576 0.000 1.396 150 M HN 0.337 nan 8.290 nan 0.000 0.430 151 K N 0.280 120.486 120.400 -0.325 0.000 2.218 151 K HA -0.125 4.196 4.320 0.002 0.000 0.205 151 K C 1.938 178.301 176.600 -0.394 0.000 1.046 151 K CA 1.435 57.554 56.287 -0.279 0.000 0.933 151 K CB -0.605 31.779 32.500 -0.194 0.000 0.728 151 K HN 0.352 nan 8.250 nan 0.000 0.454 152 A N 1.121 123.609 122.820 -0.554 0.000 1.958 152 A HA -0.176 4.146 4.320 0.002 0.000 0.221 152 A C 2.222 179.416 177.584 -0.650 0.000 1.178 152 A CA 1.999 53.471 52.037 -0.940 0.000 0.642 152 A CB -0.502 17.781 19.000 -1.195 0.000 0.816 152 A HN 0.219 nan 8.150 nan 0.000 0.453 153 S N 0.105 115.499 115.700 -0.511 0.000 2.660 153 S HA -0.018 4.454 4.470 0.002 0.000 0.223 153 S C 1.149 175.346 174.600 -0.673 0.000 0.963 153 S CA 0.192 58.076 58.200 -0.527 0.000 0.932 153 S CB -0.517 62.344 63.200 -0.565 0.000 0.775 153 S HN 0.618 nan 8.310 nan 0.000 0.531 154 N N 1.579 119.967 118.700 -0.520 0.000 2.635 154 N HA 0.006 4.747 4.740 0.002 0.000 0.191 154 N C 1.192 176.458 175.510 -0.407 0.000 1.155 154 N CA 0.203 52.947 53.050 -0.509 0.000 0.927 154 N CB -0.295 37.932 38.487 -0.432 0.000 0.976 154 N HN 0.279 nan 8.380 nan 0.000 0.448 155 L N 0.686 121.773 121.223 -0.226 0.000 1.976 155 L HA -0.079 4.262 4.340 0.002 0.000 0.209 155 L C 2.148 178.983 176.870 -0.059 0.000 1.071 155 L CA 1.569 56.389 54.840 -0.033 0.000 0.746 155 L CB -1.023 41.065 42.059 0.048 0.000 0.890 155 L HN 0.151 nan 8.230 nan 0.000 0.432 156 A N -1.329 121.389 122.820 -0.170 0.000 1.902 156 A HA -0.211 4.110 4.320 0.002 0.000 0.217 156 A C 2.098 179.708 177.584 0.042 0.000 1.181 156 A CA 1.652 53.634 52.037 -0.092 0.000 0.623 156 A CB -0.882 18.020 19.000 -0.163 0.000 0.818 156 A HN 0.393 nan 8.150 nan 0.000 0.443 157 F N -0.166 119.689 119.950 -0.160 0.000 2.234 157 F HA -0.076 4.452 4.527 0.002 0.000 0.299 157 F C 2.350 178.062 175.800 -0.146 0.000 1.087 157 F CA 0.876 58.760 58.000 -0.192 0.000 1.340 157 F CB -1.100 37.727 39.000 -0.288 0.000 1.031 157 F HN 0.360 nan 8.300 nan 0.000 0.500 158 H N 0.041 119.188 119.070 0.129 0.000 2.491 158 H HA -0.044 4.513 4.556 0.002 0.000 0.290 158 H C 1.911 177.265 175.328 0.043 0.000 1.050 158 H CA 1.039 57.120 56.048 0.054 0.000 1.309 158 H CB -0.027 29.755 29.762 0.034 0.000 1.392 158 H HN 0.251 nan 8.280 nan 0.000 0.554 159 E N 0.428 120.722 120.200 0.157 0.000 2.170 159 E HA -0.022 4.329 4.350 0.002 0.000 0.191 159 E C 2.537 179.199 176.600 0.103 0.000 0.981 159 E CA -0.004 56.462 56.400 0.109 0.000 0.830 159 E CB -0.032 29.716 29.700 0.081 0.000 0.775 159 E HN 0.447 nan 8.360 nan 0.000 0.470 160 I N 2.058 122.694 120.570 0.110 0.000 2.113 160 I HA -0.248 3.924 4.170 0.002 0.000 0.242 160 I C -0.615 175.626 176.117 0.207 0.000 1.064 160 I CA 1.573 62.950 61.300 0.128 0.000 1.320 160 I CB -1.306 36.749 38.000 0.091 0.000 1.028 160 I HN 0.088 nan 8.210 nan 0.000 0.406 161 P HA -0.057 nan 4.420 nan 0.000 0.237 161 P C 1.085 178.489 177.300 0.174 0.000 1.178 161 P CA 1.110 64.357 63.100 0.245 0.000 0.766 161 P CB -0.092 31.610 31.700 0.003 0.000 0.876 162 R N -0.678 119.891 120.500 0.116 0.000 2.173 162 R HA 0.191 4.533 4.340 0.002 0.000 0.208 162 R C 2.206 178.545 176.300 0.065 0.000 1.035 162 R CA 0.604 56.751 56.100 0.078 0.000 1.004 162 R CB -0.419 29.917 30.300 0.061 0.000 0.917 162 R HN 0.235 nan 8.270 nan 0.000 0.462 163 L N 0.183 121.448 121.223 0.070 0.000 2.298 163 L HA 0.162 4.504 4.340 0.002 0.000 0.209 163 L C 0.675 177.552 176.870 0.012 0.000 1.084 163 L CA 0.436 55.300 54.840 0.040 0.000 0.816 163 L CB 0.246 42.329 42.059 0.040 0.000 0.967 163 L HN 0.019 nan 8.230 nan 0.000 0.460 164 L N -0.161 121.074 121.223 0.019 0.000 2.346 164 L HA 0.324 4.665 4.340 0.002 0.000 0.274 164 L C -0.967 175.806 176.870 -0.162 0.000 1.007 164 L CA -0.713 54.047 54.840 -0.132 0.000 0.818 164 L CB 2.114 44.018 42.059 -0.259 0.000 1.284 164 L HN -0.141 nan 8.230 nan 0.000 0.424 165 D N 1.673 121.929 120.400 -0.240 0.000 2.380 165 D HA 0.195 4.836 4.640 0.002 0.000 0.230 165 D C 0.107 176.257 176.300 -0.251 0.000 1.154 165 D CA 0.007 53.924 54.000 -0.140 0.000 0.859 165 D CB 0.625 41.377 40.800 -0.081 0.000 1.045 165 D HN 0.214 nan 8.370 nan 0.000 0.495 166 F N 1.842 121.795 119.950 0.005 0.000 2.727 166 F HA 0.245 4.773 4.527 0.003 0.000 0.302 166 F C 1.232 177.060 175.800 0.047 0.000 1.097 166 F CA -0.389 57.629 58.000 0.029 0.000 1.330 166 F CB 0.094 39.103 39.000 0.016 0.000 1.084 166 F HN 0.034 nan 8.300 nan 0.000 0.578 167 R N 0.728 121.321 120.500 0.156 0.000 2.480 167 R HA 0.189 4.530 4.340 0.002 0.000 0.303 167 R C 1.369 177.723 176.300 0.090 0.000 0.985 167 R CA 0.826 56.992 56.100 0.110 0.000 1.051 167 R CB -0.421 29.919 30.300 0.068 0.000 0.935 167 R HN 0.416 nan 8.270 nan 0.000 0.410 168 G N 2.760 111.615 108.800 0.092 0.000 2.187 168 G HA2 -0.357 3.604 3.960 0.002 0.000 0.261 168 G HA3 -0.357 3.604 3.960 0.002 0.000 0.261 168 G C 0.113 175.059 174.900 0.077 0.000 1.000 168 G CA 0.264 45.405 45.100 0.069 0.000 0.718 168 G HN 0.559 nan 8.290 nan 0.000 0.519 169 R N -0.071 120.504 120.500 0.125 0.000 2.643 169 R HA 0.622 4.963 4.340 0.002 0.000 0.272 169 R C 0.295 176.692 176.300 0.162 0.000 0.995 169 R CA 0.092 56.272 56.100 0.133 0.000 1.032 169 R CB 1.366 31.746 30.300 0.132 0.000 1.126 169 R HN 0.405 nan 8.270 nan 0.000 0.505 170 S N 1.670 117.432 115.700 0.103 0.000 2.475 170 S HA 0.611 5.082 4.470 0.002 0.000 0.298 170 S C -0.458 174.194 174.600 0.086 0.000 1.119 170 S CA -0.869 57.344 58.200 0.021 0.000 1.085 170 S CB 0.702 63.867 63.200 -0.058 0.000 1.028 170 S HN 0.489 nan 8.310 nan 0.000 0.489 171 F N -0.094 119.843 119.950 -0.021 0.000 2.598 171 F HA 0.895 5.423 4.527 0.002 0.000 0.327 171 F C -1.325 174.350 175.800 -0.208 0.000 1.057 171 F CA -1.514 56.441 58.000 -0.074 0.000 0.957 171 F CB 1.127 40.188 39.000 0.101 0.000 1.278 171 F HN 0.364 nan 8.300 nan 0.000 0.484 172 V N 1.539 121.390 119.914 -0.105 0.000 2.407 172 V HA 0.270 4.391 4.120 0.002 0.000 0.291 172 V C -1.285 174.825 176.094 0.027 0.000 1.018 172 V CA -0.508 61.666 62.300 -0.210 0.000 0.842 172 V CB 1.285 32.752 31.823 -0.593 0.000 0.996 172 V HN 0.800 nan 8.190 nan 0.000 0.426 173 D N 4.301 124.766 120.400 0.108 0.000 2.428 173 D HA 0.262 4.904 4.640 0.002 0.000 0.221 173 D C -0.103 176.216 176.300 0.033 0.000 1.123 173 D CA -0.136 53.913 54.000 0.082 0.000 0.869 173 D CB 1.601 42.459 40.800 0.097 0.000 1.032 173 D HN 0.479 nan 8.370 nan 0.000 0.506 174 V N 1.904 121.845 119.914 0.045 0.000 2.488 174 V HA 0.652 4.773 4.120 0.002 0.000 0.277 174 V C 1.027 177.138 176.094 0.028 0.000 1.046 174 V CA 0.191 62.523 62.300 0.054 0.000 0.986 174 V CB 0.693 32.578 31.823 0.104 0.000 0.989 174 V HN 0.738 nan 8.190 nan 0.000 0.475 175 G N 3.808 112.620 108.800 0.019 0.000 2.333 175 G HA2 -0.145 3.816 3.960 0.002 0.000 0.296 175 G HA3 -0.145 3.816 3.960 0.002 0.000 0.296 175 G C 0.808 175.709 174.900 0.001 0.000 1.059 175 G CA 0.337 45.442 45.100 0.008 0.000 1.050 175 G HN 1.937 nan 8.290 nan 0.000 0.508 176 G N -0.402 108.395 108.800 -0.005 0.000 2.598 176 G HA2 0.443 4.404 3.960 0.002 0.000 0.215 176 G HA3 0.443 4.404 3.960 0.002 0.000 0.215 176 G C 1.873 176.767 174.900 -0.010 0.000 1.131 176 G CA 1.508 46.597 45.100 -0.018 0.000 0.785 176 G HN 2.133 nan 8.290 nan 0.000 0.539 177 G N 0.351 109.153 108.800 0.004 0.000 2.622 177 G HA2 -0.362 3.599 3.960 0.002 0.000 0.307 177 G HA3 -0.362 3.599 3.960 0.002 0.000 0.307 177 G C 1.744 176.651 174.900 0.011 0.000 1.226 177 G CA 1.948 47.058 45.100 0.017 0.000 0.997 177 G HN 1.382 nan 8.290 nan 0.000 0.551 178 S N 0.546 116.257 115.700 0.017 0.000 2.481 178 S HA 0.364 4.835 4.470 0.002 0.000 0.231 178 S C 2.249 176.847 174.600 -0.005 0.000 0.996 178 S CA 1.478 59.682 58.200 0.008 0.000 0.942 178 S CB 0.085 63.290 63.200 0.008 0.000 0.768 178 S HN 2.852 nan 8.310 nan 0.000 0.520 179 G N 0.849 109.640 108.800 -0.015 0.000 2.134 179 G HA2 -0.193 3.769 3.960 0.002 0.000 0.209 179 G HA3 -0.193 3.769 3.960 0.002 0.000 0.209 179 G C 0.559 175.423 174.900 -0.060 0.000 0.993 179 G CA 0.261 45.339 45.100 -0.037 0.000 0.669 179 G HN 0.402 nan 8.290 nan 0.000 0.519 180 E N -0.482 119.695 120.200 -0.038 0.000 2.110 180 E HA -0.062 4.289 4.350 0.002 0.000 0.193 180 E C 2.559 179.057 176.600 -0.170 0.000 0.988 180 E CA 1.335 57.729 56.400 -0.010 0.000 0.804 180 E CB -0.102 29.685 29.700 0.145 0.000 0.745 180 E HN 0.615 nan 8.360 nan 0.000 0.458 181 L N 1.062 121.958 121.223 -0.544 0.000 2.027 181 L HA -0.095 4.246 4.340 0.002 0.000 0.206 181 L C 2.170 178.730 176.870 -0.515 0.000 1.074 181 L CA 1.866 56.138 54.840 -0.947 0.000 0.745 181 L CB -0.986 40.254 42.059 -1.365 0.000 0.898 181 L HN -0.008 nan 8.230 nan 0.000 0.433 182 T N -0.089 114.281 114.554 -0.306 0.000 2.684 182 T HA -0.274 4.077 4.350 0.002 0.000 0.267 182 T C 1.869 176.531 174.700 -0.063 0.000 1.036 182 T CA 1.969 64.021 62.100 -0.080 0.000 1.148 182 T CB -0.240 68.683 68.868 0.092 0.000 0.863 182 T HN 0.367 nan 8.240 nan 0.000 0.436 183 K N 0.956 121.314 120.400 -0.070 0.000 2.009 183 K HA -0.110 4.211 4.320 0.002 0.000 0.210 183 K C 2.515 179.091 176.600 -0.040 0.000 1.049 183 K CA 1.440 57.707 56.287 -0.034 0.000 0.929 183 K CB -0.392 32.099 32.500 -0.015 0.000 0.714 183 K HN 0.276 nan 8.250 nan 0.000 0.440 184 A N 1.230 124.008 122.820 -0.069 0.000 1.908 184 A HA -0.156 4.165 4.320 0.002 0.000 0.218 184 A C 2.122 179.645 177.584 -0.101 0.000 1.181 184 A CA 1.691 53.728 52.037 0.001 0.000 0.627 184 A CB -0.613 18.372 19.000 -0.024 0.000 0.818 184 A HN 0.387 nan 8.150 nan 0.000 0.445 185 I N -0.456 119.926 120.570 -0.314 0.000 2.142 185 I HA -0.264 3.908 4.170 0.002 0.000 0.240 185 I C 2.361 178.316 176.117 -0.270 0.000 1.078 185 I CA 1.287 62.266 61.300 -0.535 0.000 1.343 185 I CB -0.336 36.937 38.000 -1.211 0.000 1.046 185 I HN 0.278 nan 8.210 nan 0.000 0.405 186 L N -0.088 121.066 121.223 -0.116 0.000 2.201 186 L HA -0.211 4.131 4.340 0.002 0.000 0.212 186 L C 2.579 179.444 176.870 -0.009 0.000 1.105 186 L CA 1.214 56.056 54.840 0.003 0.000 0.775 186 L CB -0.511 41.584 42.059 0.059 0.000 0.913 186 L HN 0.352 nan 8.230 nan 0.000 0.440 187 Q N -0.396 119.394 119.800 -0.017 0.000 2.123 187 Q HA -0.120 4.221 4.340 0.002 0.000 0.199 187 Q C 2.413 178.406 176.000 -0.013 0.000 0.966 187 Q CA 1.435 57.235 55.803 -0.005 0.000 0.845 187 Q CB -0.128 28.617 28.738 0.011 0.000 0.907 187 Q HN 0.545 nan 8.270 nan 0.000 0.439 188 A N 0.549 123.356 122.820 -0.022 0.000 1.970 188 A HA -0.069 4.253 4.320 0.002 0.000 0.216 188 A C 0.780 178.365 177.584 0.002 0.000 1.170 188 A CA 0.780 52.808 52.037 -0.015 0.000 0.645 188 A CB 0.300 19.292 19.000 -0.014 0.000 0.816 188 A HN 0.121 nan 8.150 nan 0.000 0.447 189 E N -0.634 119.567 120.200 0.002 0.000 2.518 189 E HA 0.295 4.646 4.350 0.002 0.000 0.240 189 E C -2.140 174.486 176.600 0.042 0.000 0.996 189 E CA -2.322 54.102 56.400 0.040 0.000 0.768 189 E CB 1.475 31.226 29.700 0.085 0.000 1.329 189 E HN 0.102 nan 8.360 nan 0.000 0.408 190 P HA -0.160 nan 4.420 nan 0.000 0.221 190 P C 0.736 178.058 177.300 0.038 0.000 1.145 190 P CA 0.936 64.053 63.100 0.029 0.000 0.795 190 P CB 0.307 32.018 31.700 0.019 0.000 0.775 191 S N -1.530 114.201 115.700 0.051 0.000 2.603 191 S HA 0.307 4.778 4.470 0.002 0.000 0.220 191 S C 1.134 175.781 174.600 0.078 0.000 0.967 191 S CA -0.215 58.017 58.200 0.054 0.000 0.920 191 S CB -0.622 62.610 63.200 0.053 0.000 0.773 191 S HN 0.179 nan 8.310 nan 0.000 0.529 192 A N 2.336 125.224 122.820 0.113 0.000 2.351 192 A HA 0.663 4.984 4.320 0.002 0.000 0.257 192 A C 0.409 178.058 177.584 0.110 0.000 1.087 192 A CA -0.950 51.199 52.037 0.186 0.000 0.798 192 A CB 0.391 19.553 19.000 0.270 0.000 1.033 192 A HN 0.721 nan 8.150 nan 0.000 0.488 193 R N 0.800 121.327 120.500 0.044 0.000 2.686 193 R HA 0.738 5.079 4.340 0.002 0.000 0.283 193 R C -0.139 175.811 176.300 -0.583 0.000 0.978 193 R CA -0.374 55.630 56.100 -0.159 0.000 0.897 193 R CB 1.743 31.968 30.300 -0.126 0.000 1.192 193 R HN 0.871 nan 8.270 nan 0.000 0.457 194 G N 0.788 109.080 108.800 -0.846 0.000 2.605 194 G HA2 0.597 4.558 3.960 0.002 0.000 0.296 194 G HA3 0.597 4.558 3.960 0.002 0.000 0.296 194 G C -1.453 173.011 174.900 -0.727 0.000 1.304 194 G CA -0.874 43.273 45.100 -1.589 0.000 0.941 194 G HN 0.344 nan 8.290 nan 0.000 0.475 195 V N 1.444 120.993 119.914 -0.608 0.000 2.588 195 V HA 0.580 4.701 4.120 0.002 0.000 0.304 195 V C -0.145 175.840 176.094 -0.180 0.000 1.042 195 V CA -0.662 61.466 62.300 -0.287 0.000 0.877 195 V CB 1.760 33.457 31.823 -0.210 0.000 0.996 195 V HN 0.817 nan 8.190 nan 0.000 0.425 196 M N 5.187 124.727 119.600 -0.101 0.000 2.294 196 M HA 0.644 5.126 4.480 0.002 0.000 0.335 196 M C -1.733 174.548 176.300 -0.031 0.000 1.079 196 M CA -0.842 54.435 55.300 -0.039 0.000 0.982 196 M CB 1.652 34.240 32.600 -0.021 0.000 1.651 196 M HN 0.639 nan 8.290 nan 0.000 0.437 197 L N 5.227 126.442 121.223 -0.012 0.000 2.307 197 L HA 0.655 4.996 4.340 0.002 0.000 0.284 197 L C -1.143 175.728 176.870 0.001 0.000 1.023 197 L CA 0.387 55.226 54.840 -0.002 0.000 0.810 197 L CB 1.379 43.448 42.059 0.016 0.000 1.231 197 L HN 0.758 nan 8.230 nan 0.000 0.423 198 D N 1.736 122.136 120.400 -0.001 0.000 2.643 198 D HA 0.376 5.017 4.640 0.002 0.000 0.283 198 D C -0.916 175.383 176.300 -0.002 0.000 1.242 198 D CA -0.640 53.359 54.000 -0.001 0.000 0.863 198 D CB 1.732 42.529 40.800 -0.004 0.000 1.382 198 D HN 0.237 nan 8.370 nan 0.000 0.444 199 R N 1.065 121.563 120.500 -0.003 0.000 2.585 199 R HA 0.112 4.453 4.340 0.002 0.000 0.275 199 R C -0.198 176.100 176.300 -0.004 0.000 1.018 199 R CA 0.284 56.382 56.100 -0.004 0.000 1.072 199 R CB -0.346 29.951 30.300 -0.007 0.000 0.953 199 R HN 0.391 nan 8.270 nan 0.000 0.419 200 E N 0.326 120.525 120.200 -0.003 0.000 2.452 200 E HA 0.119 4.470 4.350 0.002 0.000 0.261 200 E C 0.978 177.577 176.600 -0.003 0.000 0.987 200 E CA 1.148 57.546 56.400 -0.003 0.000 0.926 200 E CB 0.289 29.988 29.700 -0.002 0.000 0.934 200 E HN 0.751 nan 8.360 nan 0.000 0.452 201 G N 2.305 111.103 108.800 -0.004 0.000 2.184 201 G HA2 -0.342 3.619 3.960 0.002 0.000 0.264 201 G HA3 -0.342 3.619 3.960 0.002 0.000 0.264 201 G C 0.979 175.878 174.900 -0.003 0.000 0.975 201 G CA 0.528 45.626 45.100 -0.003 0.000 0.642 201 G HN 0.489 nan 8.290 nan 0.000 0.536 202 S N -0.396 115.302 115.700 -0.003 0.000 2.540 202 S HA 0.335 4.807 4.470 0.002 0.000 0.218 202 S C 1.966 176.565 174.600 -0.002 0.000 0.977 202 S CA 0.214 58.413 58.200 -0.002 0.000 0.918 202 S CB 0.074 63.272 63.200 -0.004 0.000 0.806 202 S HN 0.421 nan 8.310 nan 0.000 0.496 203 L N 0.921 122.141 121.223 -0.004 0.000 2.552 203 L HA 0.106 4.448 4.340 0.002 0.000 0.227 203 L C 2.461 179.328 176.870 -0.005 0.000 1.146 203 L CA 0.410 55.247 54.840 -0.006 0.000 0.858 203 L CB -0.646 41.408 42.059 -0.009 0.000 0.969 203 L HN 0.373 nan 8.230 nan 0.000 0.451 204 G N 0.223 109.021 108.800 -0.003 0.000 2.446 204 G HA2 -0.230 3.731 3.960 0.002 0.000 0.217 204 G HA3 -0.230 3.731 3.960 0.002 0.000 0.217 204 G C 1.558 176.457 174.900 -0.001 0.000 1.168 204 G CA 1.035 46.133 45.100 -0.002 0.000 0.771 204 G HN 0.181 nan 8.290 nan 0.000 0.551 205 V N 1.532 121.446 119.914 0.001 0.000 2.295 205 V HA -0.145 3.976 4.120 0.002 0.000 0.246 205 V C 3.335 179.429 176.094 -0.000 0.000 1.049 205 V CA 2.140 64.442 62.300 0.003 0.000 1.024 205 V CB -0.916 30.912 31.823 0.010 0.000 0.648 205 V HN 0.494 nan 8.190 nan 0.000 0.447 206 A N -0.260 122.559 122.820 -0.002 0.000 1.930 206 A HA -0.243 4.079 4.320 0.002 0.000 0.217 206 A C 2.380 179.959 177.584 -0.009 0.000 1.175 206 A CA 1.945 53.978 52.037 -0.006 0.000 0.627 206 A CB -0.569 18.426 19.000 -0.009 0.000 0.815 206 A HN 0.481 nan 8.150 nan 0.000 0.443 207 R N -0.212 120.283 120.500 -0.009 0.000 2.091 207 R HA -0.189 4.152 4.340 0.002 0.000 0.238 207 R C 2.047 178.343 176.300 -0.008 0.000 1.136 207 R CA 1.937 58.031 56.100 -0.010 0.000 0.959 207 R CB -0.286 30.009 30.300 -0.009 0.000 0.856 207 R HN 0.722 nan 8.270 nan 0.000 0.437 208 D N -0.437 119.959 120.400 -0.005 0.000 2.120 208 D HA -0.166 4.476 4.640 0.002 0.000 0.202 208 D C 1.394 177.692 176.300 -0.004 0.000 0.972 208 D CA 1.043 55.041 54.000 -0.004 0.000 0.837 208 D CB -0.170 40.629 40.800 -0.002 0.000 0.989 208 D HN 0.136 nan 8.370 nan 0.000 0.469 209 N N 0.084 118.782 118.700 -0.004 0.000 2.309 209 N HA -0.080 4.661 4.740 0.002 0.000 0.182 209 N C 1.443 176.950 175.510 -0.005 0.000 1.018 209 N CA 0.653 53.700 53.050 -0.004 0.000 0.876 209 N CB -0.125 38.359 38.487 -0.005 0.000 0.972 209 N HN 0.253 nan 8.380 nan 0.000 0.434 210 L N 0.091 121.310 121.223 -0.007 0.000 2.818 210 L HA 0.209 4.551 4.340 0.002 0.000 0.243 210 L C 1.637 178.501 176.870 -0.010 0.000 1.185 210 L CA -0.110 54.725 54.840 -0.009 0.000 0.988 210 L CB 0.008 42.059 42.059 -0.013 0.000 1.292 210 L HN 0.131 nan 8.230 nan 0.000 0.519 211 S N -1.150 114.545 115.700 -0.007 0.000 2.365 211 S HA -0.219 4.252 4.470 0.002 0.000 0.225 211 S C 2.066 176.661 174.600 -0.008 0.000 1.039 211 S CA 1.764 59.959 58.200 -0.008 0.000 1.033 211 S CB -0.403 62.794 63.200 -0.006 0.000 0.887 211 S HN 0.397 nan 8.310 nan 0.000 0.447 212 S N 1.910 117.607 115.700 -0.006 0.000 2.368 212 S HA 0.098 4.570 4.470 0.002 0.000 0.224 212 S C 1.784 176.379 174.600 -0.008 0.000 1.029 212 S CA 0.940 59.136 58.200 -0.006 0.000 0.988 212 S CB -0.474 62.724 63.200 -0.003 0.000 0.838 212 S HN 0.257 nan 8.310 nan 0.000 0.462 213 L N 1.308 122.525 121.223 -0.009 0.000 2.141 213 L HA 0.062 4.404 4.340 0.002 0.000 0.209 213 L C 2.073 178.931 176.870 -0.021 0.000 1.094 213 L CA 1.340 56.173 54.840 -0.013 0.000 0.763 213 L CB -1.471 40.582 42.059 -0.010 0.000 0.908 213 L HN 0.316 nan 8.230 nan 0.000 0.437 214 L N -0.797 120.413 121.223 -0.021 0.000 2.056 214 L HA -0.160 4.181 4.340 0.002 0.000 0.207 214 L C 2.657 179.513 176.870 -0.022 0.000 1.078 214 L CA 1.152 55.977 54.840 -0.026 0.000 0.749 214 L CB -0.605 41.440 42.059 -0.023 0.000 0.901 214 L HN 0.220 nan 8.230 nan 0.000 0.433 215 A N -0.012 122.798 122.820 -0.016 0.000 1.972 215 A HA -0.131 4.190 4.320 0.002 0.000 0.219 215 A C 2.213 179.789 177.584 -0.014 0.000 1.169 215 A CA 1.714 53.742 52.037 -0.014 0.000 0.635 215 A CB -1.032 17.962 19.000 -0.010 0.000 0.810 215 A HN 0.459 nan 8.150 nan 0.000 0.446 216 G N -1.610 107.181 108.800 -0.015 0.000 2.985 216 G HA2 0.275 4.236 3.960 0.002 0.000 0.209 216 G HA3 0.275 4.236 3.960 0.002 0.000 0.209 216 G C 0.329 175.217 174.900 -0.020 0.000 1.165 216 G CA 0.536 45.627 45.100 -0.014 0.000 0.776 216 G HN 0.603 nan 8.290 nan 0.000 0.541 217 E N -0.787 119.397 120.200 -0.026 0.000 2.791 217 E HA -0.209 4.142 4.350 0.002 0.000 0.271 217 E C 1.262 177.835 176.600 -0.045 0.000 1.044 217 E CA 0.188 56.567 56.400 -0.035 0.000 0.814 217 E CB -0.683 29.000 29.700 -0.029 0.000 1.400 217 E HN 0.388 nan 8.360 nan 0.000 0.423 218 R N 0.078 120.552 120.500 -0.044 0.000 2.240 218 R HA 0.134 4.476 4.340 0.002 0.000 0.203 218 R C 0.944 177.183 176.300 -0.101 0.000 1.011 218 R CA 0.615 56.683 56.100 -0.054 0.000 1.007 218 R CB 0.587 30.870 30.300 -0.028 0.000 0.911 218 R HN 0.162 nan 8.270 nan 0.000 0.468 219 V N 0.439 120.294 119.914 -0.099 0.000 3.087 219 V HA 0.446 4.568 4.120 0.002 0.000 0.306 219 V C -1.354 174.676 176.094 -0.107 0.000 1.187 219 V CA -0.679 61.539 62.300 -0.137 0.000 0.999 219 V CB 2.551 34.312 31.823 -0.103 0.000 1.049 219 V HN 0.319 nan 8.190 nan 0.000 0.431 220 S N 5.654 121.279 115.700 -0.124 0.000 2.570 220 S HA 0.810 5.281 4.470 0.002 0.000 0.286 220 S C -1.178 173.374 174.600 -0.081 0.000 1.099 220 S CA -0.862 57.286 58.200 -0.087 0.000 0.913 220 S CB 1.754 64.906 63.200 -0.081 0.000 1.085 220 S HN 0.748 nan 8.310 nan 0.000 0.480 221 L N 1.855 123.045 121.223 -0.055 0.000 2.309 221 L HA 0.743 5.084 4.340 0.002 0.000 0.282 221 L C -0.950 175.899 176.870 -0.036 0.000 1.036 221 L CA -1.064 53.750 54.840 -0.044 0.000 0.806 221 L CB 1.687 43.727 42.059 -0.031 0.000 1.220 221 L HN 0.492 nan 8.230 nan 0.000 0.429 222 V N 1.114 121.009 119.914 -0.031 0.000 2.540 222 V HA 0.580 4.702 4.120 0.002 0.000 0.302 222 V C 0.401 176.488 176.094 -0.011 0.000 1.035 222 V CA -0.611 61.677 62.300 -0.020 0.000 0.873 222 V CB 1.832 33.644 31.823 -0.018 0.000 0.992 222 V HN 0.875 nan 8.190 nan 0.000 0.428 223 G N 1.899 110.694 108.800 -0.008 0.000 2.325 223 G HA2 0.715 4.676 3.960 0.002 0.000 0.298 223 G HA3 0.715 4.676 3.960 0.002 0.000 0.298 223 G C -0.044 174.856 174.900 0.000 0.000 1.134 223 G CA 0.126 45.223 45.100 -0.004 0.000 0.876 223 G HN 1.290 nan 8.290 nan 0.000 0.452 224 G N 0.814 109.616 108.800 0.003 0.000 2.368 224 G HA2 0.396 4.357 3.960 0.002 0.000 0.293 224 G HA3 0.396 4.357 3.960 0.002 0.000 0.293 224 G C -2.036 172.869 174.900 0.008 0.000 1.467 224 G CA -0.759 44.346 45.100 0.007 0.000 0.804 224 G HN 0.608 nan 8.290 nan 0.000 0.535 225 D N 0.745 121.151 120.400 0.010 0.000 2.359 225 D HA 0.301 4.942 4.640 0.002 0.000 0.230 225 D C 1.925 178.235 176.300 0.017 0.000 1.118 225 D CA -0.647 53.359 54.000 0.010 0.000 0.844 225 D CB 1.244 42.048 40.800 0.007 0.000 1.059 225 D HN 0.513 nan 8.370 nan 0.000 0.493 226 M N 2.337 121.949 119.600 0.020 0.000 2.267 226 M HA -0.132 4.349 4.480 0.002 0.000 0.263 226 M C 0.502 176.818 176.300 0.027 0.000 1.063 226 M CA 1.149 56.467 55.300 0.031 0.000 1.090 226 M CB -0.124 32.496 32.600 0.033 0.000 1.392 226 M HN 0.222 nan 8.290 nan 0.000 0.422 227 L N 0.587 121.822 121.223 0.019 0.000 2.395 227 L HA 0.006 4.347 4.340 0.002 0.000 0.218 227 L C 2.345 179.224 176.870 0.015 0.000 1.130 227 L CA 1.611 56.461 54.840 0.016 0.000 0.826 227 L CB -0.751 41.315 42.059 0.012 0.000 0.941 227 L HN 0.472 nan 8.230 nan 0.000 0.451 228 Q N -1.463 118.347 119.800 0.015 0.000 2.324 228 Q HA 0.165 4.506 4.340 0.002 0.000 0.207 228 Q C 0.239 176.249 176.000 0.017 0.000 0.928 228 Q CA 0.403 56.214 55.803 0.014 0.000 0.890 228 Q CB 0.896 29.641 28.738 0.011 0.000 1.001 228 Q HN 0.327 nan 8.270 nan 0.000 0.517 229 E N -0.414 119.800 120.200 0.023 0.000 2.388 229 E HA 0.324 4.676 4.350 0.002 0.000 0.280 229 E C -1.855 174.774 176.600 0.047 0.000 1.019 229 E CA -0.565 55.853 56.400 0.030 0.000 0.806 229 E CB 2.350 32.065 29.700 0.026 0.000 1.246 229 E HN -0.005 nan 8.360 nan 0.000 0.443 230 V N -0.221 119.734 119.914 0.068 0.000 2.864 230 V HA 0.736 4.857 4.120 0.002 0.000 0.314 230 V C -2.623 173.553 176.094 0.135 0.000 1.073 230 V CA -2.273 60.100 62.300 0.122 0.000 0.956 230 V CB 1.197 33.139 31.823 0.199 0.000 1.023 230 V HN 0.536 nan 8.190 nan 0.000 0.435 231 P HA 0.217 nan 4.420 nan 0.000 0.265 231 P C -0.095 177.310 177.300 0.175 0.000 1.193 231 P CA 0.434 63.591 63.100 0.094 0.000 0.765 231 P CB 0.431 32.146 31.700 0.025 0.000 0.823 232 S N 1.951 117.726 115.700 0.126 0.000 2.687 232 S HA 0.390 4.861 4.470 0.002 0.000 0.283 232 S C 0.562 175.257 174.600 0.158 0.000 1.170 232 S CA -0.390 57.906 58.200 0.160 0.000 1.008 232 S CB 0.644 63.895 63.200 0.086 0.000 1.026 232 S HN 0.503 nan 8.310 nan 0.000 0.541 233 N N -0.672 118.140 118.700 0.187 0.000 2.776 233 N HA -0.114 4.627 4.740 0.002 0.000 0.250 233 N C 0.095 175.686 175.510 0.136 0.000 1.112 233 N CA 1.049 54.181 53.050 0.136 0.000 0.733 233 N CB -1.583 36.946 38.487 0.069 0.000 1.097 233 N HN 1.107 nan 8.380 nan 0.000 0.558 234 G N -0.597 108.331 108.800 0.214 0.000 2.503 234 G HA2 0.243 4.205 3.960 0.002 0.000 0.257 234 G HA3 0.243 4.205 3.960 0.002 0.000 0.257 234 G C 0.624 175.645 174.900 0.201 0.000 1.214 234 G CA 0.074 45.202 45.100 0.047 0.000 0.839 234 G HN 0.289 nan 8.290 nan 0.000 0.559 235 D N 0.034 120.503 120.400 0.114 0.000 2.271 235 D HA 0.037 4.678 4.640 0.002 0.000 0.206 235 D C 0.723 177.117 176.300 0.156 0.000 0.967 235 D CA 1.034 55.112 54.000 0.131 0.000 0.867 235 D CB 0.727 41.572 40.800 0.076 0.000 0.960 235 D HN 0.233 nan 8.370 nan 0.000 0.509 236 I N 0.328 120.979 120.570 0.135 0.000 2.534 236 I HA 0.178 4.350 4.170 0.002 0.000 0.288 236 I C -1.408 174.768 176.117 0.099 0.000 1.077 236 I CA -0.801 60.585 61.300 0.144 0.000 1.051 236 I CB 2.202 40.244 38.000 0.069 0.000 1.234 236 I HN -0.268 nan 8.210 nan 0.000 0.425 237 Y N 6.350 126.699 120.300 0.082 0.000 2.334 237 Y HA 0.500 5.051 4.550 0.002 0.000 0.336 237 Y C -0.330 175.591 175.900 0.035 0.000 0.960 237 Y CA -0.549 57.595 58.100 0.073 0.000 1.164 237 Y CB 1.409 39.893 38.460 0.040 0.000 1.155 237 Y HN 0.307 nan 8.280 nan 0.000 0.478 238 L N 5.491 126.779 121.223 0.107 0.000 2.265 238 L HA 0.337 4.678 4.340 0.002 0.000 0.288 238 L C -0.924 175.968 176.870 0.036 0.000 1.058 238 L CA -0.593 54.273 54.840 0.043 0.000 0.809 238 L CB 0.467 42.510 42.059 -0.027 0.000 1.179 238 L HN 0.406 nan 8.230 nan 0.000 0.429 239 L N 3.434 124.668 121.223 0.020 0.000 2.335 239 L HA 0.285 4.626 4.340 0.002 0.000 0.268 239 L C 0.325 177.202 176.870 0.012 0.000 1.037 239 L CA 0.384 55.233 54.840 0.015 0.000 0.895 239 L CB 1.086 43.147 42.059 0.002 0.000 1.266 239 L HN 0.498 nan 8.230 nan 0.000 0.439 240 S N 3.899 119.605 115.700 0.010 0.000 2.420 240 S HA 0.456 4.928 4.470 0.002 0.000 0.313 240 S C 0.651 175.288 174.600 0.063 0.000 1.079 240 S CA -0.430 57.793 58.200 0.039 0.000 1.104 240 S CB -0.054 63.146 63.200 -0.000 0.000 0.969 240 S HN 0.605 nan 8.310 nan 0.000 0.471 241 R N 3.161 123.703 120.500 0.071 0.000 3.531 241 R HA -0.142 4.199 4.340 0.002 0.000 0.280 241 R C 0.192 176.519 176.300 0.044 0.000 1.130 241 R CA 1.067 57.209 56.100 0.069 0.000 0.757 241 R CB -2.382 27.973 30.300 0.091 0.000 1.218 241 R HN 0.774 nan 8.270 nan 0.000 0.454 242 I N -1.006 119.584 120.570 0.032 0.000 3.443 242 I HA -0.062 4.109 4.170 0.002 0.000 0.277 242 I C 2.195 178.322 176.117 0.016 0.000 1.169 242 I CA -0.188 61.123 61.300 0.019 0.000 1.419 242 I CB -0.098 37.912 38.000 0.017 0.000 1.331 242 I HN 0.020 nan 8.210 nan 0.000 0.458 243 I N 1.755 122.336 120.570 0.019 0.000 2.208 243 I HA -0.218 3.954 4.170 0.002 0.000 0.245 243 I C 2.681 178.812 176.117 0.023 0.000 1.097 243 I CA 2.021 63.332 61.300 0.018 0.000 1.363 243 I CB -1.865 36.145 38.000 0.016 0.000 1.051 243 I HN 0.253 nan 8.210 nan 0.000 0.413 244 G N 0.846 109.666 108.800 0.033 0.000 2.475 244 G HA2 -0.240 3.721 3.960 0.002 0.000 0.220 244 G HA3 -0.240 3.721 3.960 0.002 0.000 0.220 244 G C 1.114 176.019 174.900 0.008 0.000 1.125 244 G CA 0.935 46.053 45.100 0.029 0.000 0.755 244 G HN 0.424 nan 8.290 nan 0.000 0.565 245 D N -0.266 120.136 120.400 0.004 0.000 2.349 245 D HA 0.115 4.756 4.640 0.002 0.000 0.215 245 D C 0.888 177.188 176.300 -0.001 0.000 1.016 245 D CA 0.126 54.122 54.000 -0.005 0.000 0.870 245 D CB 0.583 41.371 40.800 -0.020 0.000 0.917 245 D HN 0.253 nan 8.370 nan 0.000 0.524 246 L N 2.026 123.252 121.223 0.006 0.000 2.317 246 L HA 0.206 4.548 4.340 0.002 0.000 0.281 246 L C 0.250 177.127 176.870 0.011 0.000 1.024 246 L CA -1.096 53.748 54.840 0.007 0.000 0.810 246 L CB 1.599 43.663 42.059 0.009 0.000 1.240 246 L HN -0.139 nan 8.230 nan 0.000 0.427 247 D N 0.400 120.807 120.400 0.011 0.000 2.414 247 D HA -0.012 4.629 4.640 0.002 0.000 0.251 247 D C 0.850 177.159 176.300 0.015 0.000 1.252 247 D CA -0.498 53.510 54.000 0.013 0.000 0.999 247 D CB 0.704 41.511 40.800 0.011 0.000 1.093 247 D HN 0.567 nan 8.370 nan 0.000 0.515 248 E N 0.200 120.410 120.200 0.016 0.000 2.049 248 E HA -0.278 4.073 4.350 0.002 0.000 0.198 248 E C 1.908 178.520 176.600 0.018 0.000 1.007 248 E CA 2.449 58.860 56.400 0.018 0.000 0.809 248 E CB -0.780 28.930 29.700 0.017 0.000 0.749 248 E HN 0.518 nan 8.360 nan 0.000 0.450 249 A N 0.698 123.528 122.820 0.016 0.000 1.877 249 A HA -0.005 4.316 4.320 0.002 0.000 0.216 249 A C 2.488 180.081 177.584 0.016 0.000 1.186 249 A CA 2.326 54.372 52.037 0.015 0.000 0.620 249 A CB -1.142 17.865 19.000 0.012 0.000 0.822 249 A HN 0.453 nan 8.150 nan 0.000 0.443 250 A N -0.701 122.127 122.820 0.014 0.000 1.930 250 A HA -0.004 4.317 4.320 0.002 0.000 0.217 250 A C 2.395 179.989 177.584 0.017 0.000 1.175 250 A CA 1.848 53.893 52.037 0.014 0.000 0.627 250 A CB -0.779 18.227 19.000 0.010 0.000 0.815 250 A HN 0.442 nan 8.150 nan 0.000 0.443 251 S N 0.063 115.774 115.700 0.018 0.000 2.383 251 S HA -0.124 4.347 4.470 0.002 0.000 0.229 251 S C 1.760 176.379 174.600 0.031 0.000 1.030 251 S CA 1.562 59.775 58.200 0.021 0.000 1.002 251 S CB -0.423 62.789 63.200 0.021 0.000 0.829 251 S HN 0.531 nan 8.310 nan 0.000 0.467 252 L N 0.527 121.769 121.223 0.033 0.000 2.156 252 L HA 0.026 4.368 4.340 0.002 0.000 0.208 252 L C 2.689 179.582 176.870 0.038 0.000 1.095 252 L CA 0.840 55.705 54.840 0.042 0.000 0.770 252 L CB -0.357 41.722 42.059 0.034 0.000 0.914 252 L HN 0.203 nan 8.230 nan 0.000 0.439 253 R N 0.267 120.784 120.500 0.027 0.000 2.073 253 R HA -0.210 4.131 4.340 0.002 0.000 0.234 253 R C 2.319 178.635 176.300 0.028 0.000 1.134 253 R CA 1.580 57.694 56.100 0.023 0.000 0.952 253 R CB -0.294 30.016 30.300 0.017 0.000 0.850 253 R HN 0.159 nan 8.270 nan 0.000 0.433 254 L N 1.070 122.310 121.223 0.028 0.000 2.012 254 L HA -0.155 4.186 4.340 0.002 0.000 0.210 254 L C 1.939 178.831 176.870 0.037 0.000 1.073 254 L CA 1.740 56.597 54.840 0.028 0.000 0.748 254 L CB -0.512 41.561 42.059 0.023 0.000 0.891 254 L HN 0.234 nan 8.230 nan 0.000 0.431 255 L N -0.770 120.486 121.223 0.056 0.000 2.093 255 L HA -0.093 4.248 4.340 0.002 0.000 0.208 255 L C 2.497 179.484 176.870 0.195 0.000 1.085 255 L CA 1.135 56.047 54.840 0.120 0.000 0.755 255 L CB -1.281 40.874 42.059 0.159 0.000 0.904 255 L HN 0.478 nan 8.230 nan 0.000 0.435 256 G N -0.280 108.584 108.800 0.105 0.000 2.402 256 G HA2 -0.244 3.717 3.960 0.002 0.000 0.216 256 G HA3 -0.244 3.717 3.960 0.002 0.000 0.216 256 G C 1.341 176.253 174.900 0.020 0.000 1.162 256 G CA 0.557 45.688 45.100 0.052 0.000 0.777 256 G HN 0.302 nan 8.290 nan 0.000 0.539 257 N N 0.432 119.142 118.700 0.016 0.000 2.061 257 N HA -0.131 4.610 4.740 0.002 0.000 0.193 257 N C 2.161 177.635 175.510 -0.060 0.000 1.030 257 N CA 1.514 54.560 53.050 -0.007 0.000 0.856 257 N CB -0.862 37.631 38.487 0.010 0.000 1.023 257 N HN 0.335 nan 8.380 nan 0.000 0.424 258 C N 0.424 119.673 119.300 -0.086 0.000 2.446 258 C HA 0.028 4.490 4.460 0.002 0.000 0.277 258 C C 2.668 177.530 174.990 -0.212 0.000 1.275 258 C CA 0.036 58.859 59.018 -0.325 0.000 1.727 258 C CB -0.917 26.653 27.740 -0.283 0.000 2.010 258 C HN 0.467 nan 8.230 nan 0.000 0.486 259 R N 1.030 121.563 120.500 0.054 0.000 2.081 259 R HA -0.120 4.221 4.340 0.002 0.000 0.235 259 R C 1.908 178.152 176.300 -0.093 0.000 1.131 259 R CA 1.419 57.524 56.100 0.007 0.000 0.960 259 R CB -0.126 30.067 30.300 -0.179 0.000 0.856 259 R HN 0.474 nan 8.270 nan 0.000 0.436 260 E N -0.312 119.841 120.200 -0.079 0.000 2.285 260 E HA -0.040 4.311 4.350 0.002 0.000 0.194 260 E C 1.436 178.002 176.600 -0.058 0.000 0.997 260 E CA 0.927 57.288 56.400 -0.066 0.000 0.845 260 E CB 0.245 29.917 29.700 -0.046 0.000 0.782 260 E HN 0.433 nan 8.360 nan 0.000 0.491 261 A N 1.306 124.070 122.820 -0.094 0.000 2.044 261 A HA 0.127 4.448 4.320 0.002 0.000 0.213 261 A C 1.494 179.075 177.584 -0.005 0.000 1.169 261 A CA -0.018 51.992 52.037 -0.045 0.000 0.724 261 A CB -0.368 18.617 19.000 -0.024 0.000 0.840 261 A HN 0.293 nan 8.150 nan 0.000 0.463 262 M N -0.692 118.838 119.600 -0.116 0.000 2.232 262 M HA 0.603 5.084 4.480 0.002 0.000 0.321 262 M C 0.394 176.751 176.300 0.094 0.000 1.101 262 M CA -0.157 55.176 55.300 0.055 0.000 1.181 262 M CB 0.276 32.858 32.600 -0.030 0.000 1.432 262 M HN 0.153 nan 8.290 nan 0.000 0.457 263 A N 1.689 124.597 122.820 0.146 0.000 2.429 263 A HA 0.496 4.817 4.320 0.002 0.000 0.242 263 A C 0.737 178.359 177.584 0.063 0.000 1.088 263 A CA 0.015 52.106 52.037 0.090 0.000 0.784 263 A CB -0.674 18.380 19.000 0.090 0.000 1.038 263 A HN 1.094 nan 8.150 nan 0.000 0.501 264 G N -0.356 108.468 108.800 0.039 0.000 2.305 264 G HA2 0.372 4.333 3.960 0.002 0.000 0.243 264 G HA3 0.372 4.333 3.960 0.002 0.000 0.243 264 G C -0.033 174.888 174.900 0.034 0.000 1.288 264 G CA 0.755 45.870 45.100 0.025 0.000 0.901 264 G HN 0.902 nan 8.290 nan 0.000 0.516 265 D N -0.036 120.383 120.400 0.031 0.000 3.077 265 D HA -0.137 4.504 4.640 0.002 0.000 0.212 265 D C 1.292 177.629 176.300 0.060 0.000 1.125 265 D CA 1.547 55.569 54.000 0.037 0.000 0.970 265 D CB -1.325 39.491 40.800 0.026 0.000 1.110 265 D HN 0.896 nan 8.370 nan 0.000 0.419 266 G N -0.319 108.533 108.800 0.087 0.000 2.636 266 G HA2 0.443 4.404 3.960 0.002 0.000 0.246 266 G HA3 0.443 4.404 3.960 0.002 0.000 0.246 266 G C 0.187 175.178 174.900 0.151 0.000 1.216 266 G CA -0.345 44.836 45.100 0.134 0.000 0.854 266 G HN 0.131 nan 8.290 nan 0.000 0.572 267 R N -1.101 119.495 120.500 0.160 0.000 2.807 267 R HA 0.539 4.880 4.340 0.002 0.000 0.276 267 R C -1.125 175.250 176.300 0.125 0.000 0.979 267 R CA -0.779 55.400 56.100 0.133 0.000 0.928 267 R CB 2.637 32.969 30.300 0.053 0.000 1.191 267 R HN 0.336 nan 8.270 nan 0.000 0.471 268 V N 2.588 122.492 119.914 -0.018 0.000 2.483 268 V HA 0.424 4.545 4.120 0.002 0.000 0.295 268 V C -0.600 175.423 176.094 -0.117 0.000 1.035 268 V CA -0.616 61.599 62.300 -0.140 0.000 0.896 268 V CB 1.960 33.430 31.823 -0.589 0.000 0.986 268 V HN 0.425 nan 8.190 nan 0.000 0.447 269 V N 5.475 125.357 119.914 -0.053 0.000 2.409 269 V HA 0.397 4.519 4.120 0.002 0.000 0.290 269 V C -0.288 175.787 176.094 -0.033 0.000 1.017 269 V CA -0.603 61.675 62.300 -0.036 0.000 0.841 269 V CB 1.793 33.614 31.823 -0.002 0.000 1.003 269 V HN 0.567 nan 8.190 nan 0.000 0.426 270 V N 6.739 126.627 119.914 -0.043 0.000 2.407 270 V HA 0.504 4.625 4.120 0.002 0.000 0.278 270 V C -0.143 175.953 176.094 0.002 0.000 1.037 270 V CA -0.231 62.054 62.300 -0.025 0.000 0.900 270 V CB 1.612 33.412 31.823 -0.038 0.000 0.983 270 V HN 0.703 nan 8.190 nan 0.000 0.459 271 I N 5.095 125.678 120.570 0.022 0.000 2.410 271 I HA 0.632 4.804 4.170 0.002 0.000 0.286 271 I C -0.247 175.902 176.117 0.053 0.000 1.009 271 I CA -0.029 61.299 61.300 0.048 0.000 1.111 271 I CB 1.476 39.527 38.000 0.086 0.000 1.262 271 I HN 0.663 nan 8.210 nan 0.000 0.443 272 E N 4.511 124.731 120.200 0.034 0.000 2.389 272 E HA 0.313 4.665 4.350 0.002 0.000 0.281 272 E C -1.249 175.351 176.600 0.001 0.000 1.072 272 E CA -0.933 55.489 56.400 0.036 0.000 0.845 272 E CB 1.804 31.537 29.700 0.054 0.000 1.239 272 E HN 0.433 nan 8.360 nan 0.000 0.434 273 R N 1.265 121.758 120.500 -0.012 0.000 2.347 273 R HA 0.271 4.612 4.340 0.002 0.000 0.304 273 R C -0.382 175.840 176.300 -0.129 0.000 1.072 273 R CA 0.218 56.238 56.100 -0.133 0.000 0.980 273 R CB 1.430 31.555 30.300 -0.290 0.000 0.986 273 R HN 0.331 nan 8.270 nan 0.000 0.448 274 T N 3.309 117.798 114.554 -0.109 0.000 2.907 274 T HA 0.492 4.843 4.350 0.002 0.000 0.292 274 T C -0.567 174.089 174.700 -0.074 0.000 1.043 274 T CA -0.737 61.328 62.100 -0.058 0.000 1.003 274 T CB 0.907 69.773 68.868 -0.003 0.000 1.084 274 T HN 0.248 nan 8.240 nan 0.000 0.483 275 I N 3.316 123.868 120.570 -0.030 0.000 2.354 275 I HA 0.325 4.496 4.170 0.002 0.000 0.292 275 I C 0.739 176.861 176.117 0.008 0.000 0.989 275 I CA -0.695 60.598 61.300 -0.013 0.000 1.188 275 I CB 1.119 39.131 38.000 0.020 0.000 1.342 275 I HN 0.573 nan 8.210 nan 0.000 0.457 276 S N 4.674 120.378 115.700 0.007 0.000 2.544 276 S HA 0.110 4.582 4.470 0.002 0.000 0.290 276 S C 1.488 176.098 174.600 0.016 0.000 1.276 276 S CA 0.017 58.224 58.200 0.012 0.000 1.075 276 S CB 0.995 64.201 63.200 0.011 0.000 0.849 276 S HN 0.799 nan 8.310 nan 0.000 0.494 277 A N 3.686 126.516 122.820 0.017 0.000 1.940 277 A HA -0.018 4.304 4.320 0.002 0.000 0.219 277 A C 1.289 178.882 177.584 0.015 0.000 1.176 277 A CA 1.373 53.420 52.037 0.018 0.000 0.631 277 A CB -0.389 18.621 19.000 0.017 0.000 0.814 277 A HN 0.869 nan 8.150 nan 0.000 0.446 278 S N -1.929 113.779 115.700 0.013 0.000 2.566 278 S HA 0.536 5.008 4.470 0.002 0.000 0.298 278 S C -0.431 174.175 174.600 0.011 0.000 1.083 278 S CA -0.437 57.770 58.200 0.011 0.000 0.978 278 S CB 1.559 64.765 63.200 0.009 0.000 1.073 278 S HN 0.270 nan 8.310 nan 0.000 0.491 279 E N 0.659 120.865 120.200 0.010 0.000 2.228 279 E HA -0.104 4.248 4.350 0.002 0.000 0.213 279 E C -2.171 174.437 176.600 0.012 0.000 1.282 279 E CA 0.502 56.908 56.400 0.010 0.000 0.707 279 E CB -1.997 27.708 29.700 0.008 0.000 1.150 279 E HN 0.700 nan 8.360 nan 0.000 0.362 280 P HA 0.033 nan 4.420 nan 0.000 0.269 280 P C 0.194 177.506 177.300 0.020 0.000 1.209 280 P CA -0.006 63.105 63.100 0.018 0.000 0.776 280 P CB 0.896 32.610 31.700 0.024 0.000 0.876 281 S N 2.893 118.607 115.700 0.023 0.000 2.549 281 S HA 0.111 4.582 4.470 0.002 0.000 0.286 281 S C -1.321 173.297 174.600 0.030 0.000 1.314 281 S CA -1.064 57.152 58.200 0.027 0.000 1.062 281 S CB -0.234 62.988 63.200 0.036 0.000 0.865 281 S HN 0.246 nan 8.310 nan 0.000 0.498 282 P HA -0.139 nan 4.420 nan 0.000 0.216 282 P C 1.626 178.929 177.300 0.005 0.000 1.153 282 P CA 1.293 64.396 63.100 0.005 0.000 0.858 282 P CB 0.061 31.755 31.700 -0.012 0.000 0.789 283 M N -0.500 119.113 119.600 0.021 0.000 2.213 283 M HA -0.104 4.377 4.480 0.002 0.000 0.263 283 M C 2.172 178.567 176.300 0.157 0.000 1.062 283 M CA 2.106 57.427 55.300 0.036 0.000 1.105 283 M CB -1.914 30.740 32.600 0.090 0.000 1.385 283 M HN 0.052 nan 8.290 nan 0.000 0.417 284 S N 0.554 116.350 115.700 0.162 0.000 2.368 284 S HA -0.080 4.391 4.470 0.002 0.000 0.224 284 S C 1.893 176.589 174.600 0.160 0.000 1.029 284 S CA 1.472 59.782 58.200 0.184 0.000 0.988 284 S CB -1.326 61.913 63.200 0.065 0.000 0.838 284 S HN 0.390 nan 8.310 nan 0.000 0.462 285 V N -0.335 119.641 119.914 0.104 0.000 2.548 285 V HA 0.064 4.185 4.120 0.002 0.000 0.249 285 V C 2.347 178.513 176.094 0.119 0.000 1.055 285 V CA 1.165 63.529 62.300 0.107 0.000 1.065 285 V CB -1.204 30.660 31.823 0.069 0.000 0.681 285 V HN 0.395 nan 8.190 nan 0.000 0.462 286 L N 0.312 121.563 121.223 0.046 0.000 2.017 286 L HA 0.010 4.351 4.340 0.002 0.000 0.208 286 L C 2.268 179.168 176.870 0.051 0.000 1.073 286 L CA 1.935 56.755 54.840 -0.035 0.000 0.745 286 L CB -1.018 40.901 42.059 -0.234 0.000 0.894 286 L HN 0.434 nan 8.230 nan 0.000 0.432 287 W N 0.142 121.526 121.300 0.140 0.000 2.325 287 W HA -0.287 4.374 4.660 0.002 0.000 0.299 287 W C 2.482 179.193 176.519 0.321 0.000 1.215 287 W CA 1.290 58.767 57.345 0.220 0.000 1.244 287 W CB -0.470 29.082 29.460 0.152 0.000 1.140 287 W HN 0.341 nan 8.180 nan 0.000 0.523 288 D N -0.304 120.393 120.400 0.495 0.000 2.117 288 D HA -0.172 4.470 4.640 0.002 0.000 0.198 288 D C 1.935 178.432 176.300 0.329 0.000 0.982 288 D CA 1.558 55.859 54.000 0.501 0.000 0.828 288 D CB -0.178 40.855 40.800 0.390 0.000 0.967 288 D HN -0.064 nan 8.370 nan 0.000 0.464 289 V N -0.197 119.902 119.914 0.307 0.000 2.427 289 V HA -0.199 3.922 4.120 0.002 0.000 0.248 289 V C 2.245 178.537 176.094 0.330 0.000 1.051 289 V CA 1.965 64.451 62.300 0.311 0.000 1.048 289 V CB -0.787 31.244 31.823 0.348 0.000 0.666 289 V HN 0.390 nan 8.190 nan 0.000 0.456 290 H N -0.015 119.265 119.070 0.348 0.000 2.387 290 H HA -0.175 4.382 4.556 0.002 0.000 0.299 290 H C 1.898 177.228 175.328 0.003 0.000 1.099 290 H CA 2.006 58.224 56.048 0.282 0.000 1.315 290 H CB -0.160 29.739 29.762 0.229 0.000 1.380 290 H HN 0.288 nan 8.280 nan 0.000 0.513 291 L N -0.429 120.770 121.223 -0.041 0.000 2.083 291 L HA -0.080 4.261 4.340 0.002 0.000 0.209 291 L C 2.150 178.877 176.870 -0.239 0.000 1.083 291 L CA 1.645 56.369 54.840 -0.193 0.000 0.752 291 L CB -1.088 40.904 42.059 -0.112 0.000 0.899 291 L HN 0.374 nan 8.230 nan 0.000 0.433 292 F N -0.427 119.398 119.950 -0.209 0.000 2.075 292 F HA -0.271 4.258 4.527 0.003 0.000 0.297 292 F C 2.384 177.998 175.800 -0.309 0.000 1.113 292 F CA 2.109 59.983 58.000 -0.210 0.000 1.218 292 F CB -0.446 38.463 39.000 -0.152 0.000 0.984 292 F HN 0.196 nan 8.300 nan 0.000 0.472 293 M N 0.722 119.869 119.600 -0.756 0.000 2.213 293 M HA -0.037 4.445 4.480 0.002 0.000 0.263 293 M C 2.063 177.873 176.300 -0.817 0.000 1.062 293 M CA 1.899 56.602 55.300 -0.994 0.000 1.105 293 M CB -0.906 30.943 32.600 -1.251 0.000 1.385 293 M HN 0.269 nan 8.290 nan 0.000 0.417 294 A N -1.506 120.817 122.820 -0.829 0.000 1.878 294 A HA -0.014 4.307 4.320 0.002 0.000 0.213 294 A C 1.788 179.013 177.584 -0.598 0.000 1.192 294 A CA 1.207 52.773 52.037 -0.784 0.000 0.619 294 A CB -0.541 17.718 19.000 -1.236 0.000 0.837 294 A HN 0.819 nan 8.150 nan 0.000 0.446 295 C N -5.138 113.855 119.300 -0.512 0.000 3.692 295 C HA 0.702 5.163 4.460 0.002 0.000 0.277 295 C C 1.125 176.006 174.990 -0.182 0.000 2.095 295 C CA -0.276 58.574 59.018 -0.281 0.000 1.666 295 C CB -0.475 27.162 27.740 -0.173 0.000 3.354 295 C HN 2.043 nan 8.230 nan 0.000 0.474 296 A N 0.431 123.077 122.820 -0.291 0.000 2.826 296 A HA 0.123 4.444 4.320 0.002 0.000 0.274 296 A C 1.016 178.613 177.584 0.022 0.000 1.443 296 A CA 1.295 53.298 52.037 -0.057 0.000 0.833 296 A CB -2.055 16.953 19.000 0.014 0.000 1.023 296 A HN 2.077 nan 8.150 nan 0.000 0.600 297 G N -1.509 107.258 108.800 -0.054 0.000 2.667 297 G HA2 0.489 4.451 3.960 0.002 0.000 0.250 297 G HA3 0.489 4.451 3.960 0.002 0.000 0.250 297 G C -0.012 174.848 174.900 -0.067 0.000 1.212 297 G CA 0.169 45.229 45.100 -0.066 0.000 0.874 297 G HN 0.813 nan 8.290 nan 0.000 0.561 298 R N -1.240 119.189 120.500 -0.118 0.000 2.651 298 R HA 0.426 4.767 4.340 0.002 0.000 0.278 298 R C -1.026 175.170 176.300 -0.173 0.000 1.010 298 R CA -0.671 55.372 56.100 -0.096 0.000 0.896 298 R CB 1.499 31.790 30.300 -0.015 0.000 1.211 298 R HN 0.772 nan 8.270 nan 0.000 0.456 299 H N 1.059 120.164 119.070 0.058 0.000 2.472 299 H HA 0.448 5.005 4.556 0.002 0.000 0.335 299 H C 0.021 175.373 175.328 0.039 0.000 1.136 299 H CA -0.602 55.477 56.048 0.051 0.000 1.264 299 H CB 1.324 31.124 29.762 0.063 0.000 1.486 299 H HN 0.163 nan 8.280 nan 0.000 0.517 300 R N 0.555 121.165 120.500 0.182 0.000 2.577 300 R HA 0.182 4.523 4.340 0.002 0.000 0.269 300 R C 0.080 176.434 176.300 0.091 0.000 1.084 300 R CA -0.514 55.650 56.100 0.106 0.000 1.163 300 R CB 0.769 31.114 30.300 0.074 0.000 1.100 300 R HN 0.733 nan 8.270 nan 0.000 0.547 301 T N -1.822 112.768 114.554 0.060 0.000 2.882 301 T HA 0.059 4.410 4.350 0.002 0.000 0.287 301 T C 1.230 175.949 174.700 0.031 0.000 1.014 301 T CA -0.715 61.410 62.100 0.041 0.000 1.049 301 T CB 1.323 70.211 68.868 0.034 0.000 1.001 301 T HN 0.469 nan 8.240 nan 0.000 0.525 302 T N 1.608 116.174 114.554 0.021 0.000 2.684 302 T HA -0.113 4.238 4.350 0.002 0.000 0.267 302 T C 1.774 176.485 174.700 0.018 0.000 1.036 302 T CA 1.885 63.995 62.100 0.016 0.000 1.148 302 T CB -0.455 68.419 68.868 0.010 0.000 0.863 302 T HN 0.795 nan 8.240 nan 0.000 0.436 303 E N 1.625 121.836 120.200 0.019 0.000 2.049 303 E HA -0.174 4.177 4.350 0.002 0.000 0.198 303 E C 2.159 178.773 176.600 0.022 0.000 1.007 303 E CA 1.383 57.795 56.400 0.020 0.000 0.809 303 E CB -0.361 29.349 29.700 0.018 0.000 0.749 303 E HN 0.580 nan 8.360 nan 0.000 0.450 304 E N 0.075 120.290 120.200 0.025 0.000 2.118 304 E HA -0.157 4.194 4.350 0.002 0.000 0.195 304 E C 2.007 178.623 176.600 0.027 0.000 0.992 304 E CA 1.234 57.650 56.400 0.027 0.000 0.804 304 E CB 0.041 29.760 29.700 0.031 0.000 0.741 304 E HN 0.086 nan 8.360 nan 0.000 0.458 305 V N 0.151 120.080 119.914 0.026 0.000 2.346 305 V HA -0.191 3.931 4.120 0.002 0.000 0.244 305 V C 2.246 178.351 176.094 0.019 0.000 1.037 305 V CA 1.040 63.352 62.300 0.021 0.000 1.029 305 V CB -0.268 31.566 31.823 0.018 0.000 0.663 305 V HN 0.128 nan 8.190 nan 0.000 0.454 306 V N 0.628 120.554 119.914 0.020 0.000 2.255 306 V HA -0.297 3.825 4.120 0.002 0.000 0.247 306 V C 2.346 178.460 176.094 0.033 0.000 1.051 306 V CA 2.407 64.721 62.300 0.024 0.000 1.018 306 V CB -0.749 31.087 31.823 0.022 0.000 0.641 306 V HN 0.569 nan 8.190 nan 0.000 0.445 307 D N -0.214 120.204 120.400 0.030 0.000 2.144 307 D HA -0.156 4.485 4.640 0.002 0.000 0.199 307 D C 1.986 178.309 176.300 0.039 0.000 0.984 307 D CA 1.204 55.224 54.000 0.033 0.000 0.834 307 D CB -0.342 40.474 40.800 0.026 0.000 0.955 307 D HN 0.368 nan 8.370 nan 0.000 0.465 308 L N 0.872 122.117 121.223 0.037 0.000 2.046 308 L HA -0.122 4.219 4.340 0.002 0.000 0.208 308 L C 2.196 179.103 176.870 0.063 0.000 1.077 308 L CA 1.338 56.203 54.840 0.042 0.000 0.747 308 L CB -0.680 41.398 42.059 0.032 0.000 0.896 308 L HN -0.008 nan 8.230 nan 0.000 0.432 309 L N -0.493 120.766 121.223 0.059 0.000 2.013 309 L HA -0.203 4.138 4.340 0.002 0.000 0.212 309 L C 2.554 179.534 176.870 0.184 0.000 1.073 309 L CA 1.511 56.413 54.840 0.104 0.000 0.753 309 L CB -1.529 40.562 42.059 0.053 0.000 0.890 309 L HN 0.495 nan 8.230 nan 0.000 0.432 310 G N -0.157 108.712 108.800 0.115 0.000 2.446 310 G HA2 -0.253 3.708 3.960 0.002 0.000 0.217 310 G HA3 -0.253 3.708 3.960 0.002 0.000 0.217 310 G C 1.670 176.612 174.900 0.071 0.000 1.168 310 G CA 0.571 45.725 45.100 0.089 0.000 0.771 310 G HN 0.339 nan 8.290 nan 0.000 0.551 311 R N 0.186 120.724 120.500 0.064 0.000 2.237 311 R HA 0.007 4.348 4.340 0.002 0.000 0.219 311 R C 2.451 178.786 176.300 0.058 0.000 1.080 311 R CA 0.706 56.835 56.100 0.047 0.000 0.995 311 R CB -0.157 30.166 30.300 0.038 0.000 0.875 311 R HN 0.340 nan 8.270 nan 0.000 0.462 312 G N -0.464 108.404 108.800 0.114 0.000 3.042 312 G HA2 0.232 4.193 3.960 0.002 0.000 0.212 312 G HA3 0.232 4.193 3.960 0.002 0.000 0.212 312 G C 0.723 175.679 174.900 0.094 0.000 1.166 312 G CA 0.295 45.487 45.100 0.154 0.000 0.767 312 G HN 0.405 nan 8.290 nan 0.000 0.546 313 G N -1.004 107.801 108.800 0.010 0.000 2.130 313 G HA2 -0.216 3.745 3.960 0.002 0.000 0.216 313 G HA3 -0.216 3.745 3.960 0.002 0.000 0.216 313 G C -0.133 174.542 174.900 -0.375 0.000 0.999 313 G CA -0.336 44.642 45.100 -0.202 0.000 0.686 313 G HN 0.287 nan 8.290 nan 0.000 0.515 314 F N 0.363 120.307 119.950 -0.010 0.000 2.546 314 F HA 0.778 5.306 4.527 0.002 0.000 0.320 314 F C 0.440 176.237 175.800 -0.004 0.000 1.076 314 F CA -0.420 57.575 58.000 -0.009 0.000 0.928 314 F CB 2.306 41.301 39.000 -0.007 0.000 1.189 314 F HN 0.322 nan 8.300 nan 0.000 0.465 315 A N 2.174 125.104 122.820 0.183 0.000 2.271 315 A HA 0.672 4.994 4.320 0.002 0.000 0.317 315 A C -0.883 176.767 177.584 0.110 0.000 1.245 315 A CA -0.687 51.414 52.037 0.107 0.000 0.857 315 A CB 0.536 19.571 19.000 0.059 0.000 1.175 315 A HN 0.541 nan 8.150 nan 0.000 0.512 316 V N 3.079 123.041 119.914 0.078 0.000 2.585 316 V HA 0.039 4.160 4.120 0.002 0.000 0.296 316 V C 0.952 177.069 176.094 0.038 0.000 1.035 316 V CA 0.763 63.093 62.300 0.050 0.000 1.084 316 V CB 0.652 32.495 31.823 0.033 0.000 0.953 316 V HN 1.098 nan 8.190 nan 0.000 0.483 317 E N 3.541 123.759 120.200 0.030 0.000 2.399 317 E HA 0.252 4.604 4.350 0.002 0.000 0.205 317 E C 0.193 176.800 176.600 0.011 0.000 0.906 317 E CA 0.051 56.463 56.400 0.021 0.000 0.998 317 E CB 0.764 30.477 29.700 0.021 0.000 1.002 317 E HN 0.594 nan 8.360 nan 0.000 0.501 318 R N 0.527 121.032 120.500 0.008 0.000 2.604 318 R HA 0.522 4.863 4.340 0.002 0.000 0.270 318 R C -1.185 175.117 176.300 0.004 0.000 1.052 318 R CA -0.454 55.648 56.100 0.004 0.000 0.902 318 R CB 2.102 32.401 30.300 -0.001 0.000 1.233 318 R HN -0.092 nan 8.270 nan 0.000 0.455 319 I N 2.461 123.034 120.570 0.005 0.000 2.447 319 I HA 0.412 4.583 4.170 0.002 0.000 0.287 319 I C -0.792 175.328 176.117 0.006 0.000 1.023 319 I CA -1.059 60.243 61.300 0.005 0.000 1.083 319 I CB 2.199 40.203 38.000 0.006 0.000 1.245 319 I HN 0.186 nan 8.210 nan 0.000 0.434 320 V N 4.455 124.373 119.914 0.006 0.000 2.540 320 V HA 0.299 4.420 4.120 0.002 0.000 0.302 320 V C -0.677 175.422 176.094 0.008 0.000 1.035 320 V CA -0.785 61.520 62.300 0.009 0.000 0.873 320 V CB 2.194 34.024 31.823 0.012 0.000 0.992 320 V HN 0.564 nan 8.190 nan 0.000 0.428 321 D N 5.123 125.528 120.400 0.008 0.000 2.338 321 D HA 0.361 5.002 4.640 0.002 0.000 0.255 321 D C -0.020 176.286 176.300 0.009 0.000 1.237 321 D CA 0.327 54.331 54.000 0.007 0.000 0.883 321 D CB 0.937 41.742 40.800 0.009 0.000 1.087 321 D HN 0.299 nan 8.370 nan 0.000 0.485 322 L N 3.344 124.569 121.223 0.004 0.000 2.431 322 L HA 0.398 4.739 4.340 0.002 0.000 0.260 322 L C -1.881 174.986 176.870 -0.005 0.000 1.098 322 L CA -2.057 52.785 54.840 0.004 0.000 0.800 322 L CB 0.326 42.386 42.059 0.003 0.000 1.210 322 L HN 0.067 nan 8.230 nan 0.000 0.465 323 P HA -0.056 nan 4.420 nan 0.000 0.267 323 P C 0.204 177.486 177.300 -0.030 0.000 1.195 323 P CA 0.176 63.277 63.100 0.002 0.000 0.773 323 P CB 0.237 31.946 31.700 0.015 0.000 0.837 324 M N 0.291 119.897 119.600 0.010 0.000 2.461 324 M HA -0.268 4.214 4.480 0.002 0.000 0.203 324 M C -0.264 175.973 176.300 -0.105 0.000 0.428 324 M CA 0.889 56.184 55.300 -0.010 0.000 0.509 324 M CB -1.172 31.369 32.600 -0.099 0.000 1.851 324 M HN 0.561 nan 8.290 nan 0.000 0.834 325 E N -1.531 118.659 120.200 -0.016 0.000 2.513 325 E HA -0.139 4.212 4.350 0.002 0.000 0.257 325 E C -0.318 176.222 176.600 -0.100 0.000 1.098 325 E CA 1.364 57.752 56.400 -0.019 0.000 0.752 325 E CB -1.788 27.964 29.700 0.086 0.000 1.324 325 E HN 0.655 nan 8.360 nan 0.000 0.403 326 T N 0.271 114.769 114.554 -0.093 0.000 2.888 326 T HA 0.608 4.959 4.350 0.002 0.000 0.284 326 T C 0.388 175.063 174.700 -0.042 0.000 1.017 326 T CA -0.638 61.407 62.100 -0.091 0.000 1.022 326 T CB 1.891 70.695 68.868 -0.108 0.000 1.013 326 T HN 0.032 nan 8.240 nan 0.000 0.465 327 R N 1.581 122.065 120.500 -0.027 0.000 2.668 327 R HA 0.627 4.969 4.340 0.002 0.000 0.279 327 R C -0.592 175.711 176.300 0.006 0.000 0.976 327 R CA -0.656 55.439 56.100 -0.008 0.000 0.978 327 R CB 1.516 31.812 30.300 -0.008 0.000 1.133 327 R HN 0.533 nan 8.270 nan 0.000 0.484 328 M N 4.242 123.848 119.600 0.010 0.000 2.125 328 M HA 0.451 4.932 4.480 0.002 0.000 0.321 328 M C -1.549 174.754 176.300 0.003 0.000 0.983 328 M CA -0.398 54.910 55.300 0.013 0.000 0.934 328 M CB 0.892 33.506 32.600 0.023 0.000 1.542 328 M HN 0.524 nan 8.290 nan 0.000 0.424 329 I N 5.827 126.394 120.570 -0.004 0.000 2.355 329 I HA 0.368 4.539 4.170 0.002 0.000 0.288 329 I C -0.760 175.342 176.117 -0.025 0.000 0.999 329 I CA -0.909 60.384 61.300 -0.012 0.000 1.163 329 I CB 1.633 39.625 38.000 -0.014 0.000 1.316 329 I HN 0.358 nan 8.210 nan 0.000 0.454 330 V N 5.661 125.564 119.914 -0.018 0.000 2.407 330 V HA 0.744 4.866 4.120 0.002 0.000 0.278 330 V C 0.310 176.397 176.094 -0.011 0.000 1.037 330 V CA -0.399 61.887 62.300 -0.023 0.000 0.900 330 V CB 1.347 33.158 31.823 -0.019 0.000 0.983 330 V HN 0.827 nan 8.190 nan 0.000 0.459 331 A N 3.967 126.775 122.820 -0.020 0.000 2.393 331 A HA 0.947 5.268 4.320 0.002 0.000 0.306 331 A C -0.171 177.515 177.584 0.171 0.000 1.050 331 A CA -0.235 51.833 52.037 0.051 0.000 0.724 331 A CB 1.648 20.636 19.000 -0.019 0.000 1.248 331 A HN 1.209 nan 8.150 nan 0.000 0.424 332 A N 1.590 124.544 122.820 0.223 0.000 2.261 332 A HA 0.773 5.094 4.320 0.002 0.000 0.323 332 A C 0.487 178.233 177.584 0.269 0.000 1.107 332 A CA -0.730 51.450 52.037 0.238 0.000 0.883 332 A CB 0.525 19.589 19.000 0.106 0.000 1.251 332 A HN 0.895 nan 8.150 nan 0.000 0.502 333 R N 0.067 120.607 120.500 0.067 0.000 2.570 333 R HA 0.348 4.689 4.340 0.002 0.000 0.277 333 R C 0.529 176.760 176.300 -0.115 0.000 1.039 333 R CA 0.455 56.431 56.100 -0.206 0.000 1.065 333 R CB 0.400 30.575 30.300 -0.207 0.000 0.964 333 R HN 0.851 nan 8.270 nan 0.000 0.428 334 A N 0.000 122.722 122.820 -0.164 0.000 2.254 334 A HA 0.000 4.321 4.320 0.002 0.000 0.244 334 A CA 0.000 51.989 52.037 -0.081 0.000 0.836 334 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486