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 1yo6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSPGSVVVTG ANRGIGLGLV QQLVKDKNIR HIIATARDVE KATELKSIKD DATA SEQUENCE SRVHVLPLTV TCDKSLDTFV SKVGEIVGSD GLSLLINNAG VLLSYGTNTE DATA SEQUENCE PNRAVIAEQL DVNTTSVVLL TQKLLPLLKN AASKESGDQL SVSRAAVITI DATA SEQUENCE SSGLGSITDN TSGSAQFPVL AYRMSKAAIN MFGRTLAVDL KDDNVLVVNF DATA SEQUENCE CPGXXXXXXX XXXXXXXXEQ STAELISSFN KLDNSHNGRF FMRNLKPYEF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 S N 2.645 118.362 115.700 0.030 0.000 2.566 2 S HA 0.991 5.495 4.470 0.057 0.000 0.298 2 S C -2.955 171.668 174.600 0.039 0.000 1.083 2 S CA -1.257 56.964 58.200 0.036 0.000 0.978 2 S CB 1.977 65.195 63.200 0.030 0.000 1.073 2 S HN 0.614 nan 8.310 nan 0.000 0.491 3 P HA 0.241 nan 4.420 nan 0.000 0.282 3 P C 1.122 178.457 177.300 0.058 0.000 1.262 3 P CA -0.173 62.956 63.100 0.049 0.000 0.773 3 P CB 0.854 32.584 31.700 0.050 0.000 0.879 4 G N 3.586 112.423 108.800 0.062 0.000 2.476 4 G HA2 -0.160 3.834 3.960 0.057 0.000 0.218 4 G HA3 -0.160 3.834 3.960 0.057 0.000 0.218 4 G C 0.435 175.417 174.900 0.136 0.000 1.164 4 G CA 0.748 45.900 45.100 0.088 0.000 0.768 4 G HN 0.727 nan 8.290 nan 0.000 0.560 5 S N -1.572 114.199 115.700 0.119 0.000 2.541 5 S HA 0.699 5.203 4.470 0.057 0.000 0.280 5 S C -1.254 173.402 174.600 0.093 0.000 1.112 5 S CA -0.858 57.425 58.200 0.139 0.000 0.925 5 S CB 2.790 66.052 63.200 0.104 0.000 1.067 5 S HN 0.298 nan 8.310 nan 0.000 0.479 6 V N 1.832 121.811 119.914 0.108 0.000 2.709 6 V HA 0.647 4.801 4.120 0.057 0.000 0.308 6 V C -0.830 175.330 176.094 0.110 0.000 1.062 6 V CA -0.716 61.640 62.300 0.093 0.000 0.901 6 V CB 1.925 33.804 31.823 0.093 0.000 1.003 6 V HN 0.853 nan 8.190 nan 0.000 0.425 7 V N 4.633 124.612 119.914 0.109 0.000 2.448 7 V HA 0.552 4.706 4.120 0.057 0.000 0.295 7 V C -0.543 175.629 176.094 0.130 0.000 1.025 7 V CA -0.471 61.920 62.300 0.151 0.000 0.859 7 V CB 2.084 34.023 31.823 0.193 0.000 0.988 7 V HN 0.639 nan 8.190 nan 0.000 0.431 8 V N 4.377 124.367 119.914 0.127 0.000 2.407 8 V HA 0.458 4.613 4.120 0.057 0.000 0.291 8 V C 0.333 176.467 176.094 0.066 0.000 1.018 8 V CA -0.561 61.795 62.300 0.094 0.000 0.842 8 V CB 2.122 33.998 31.823 0.089 0.000 0.996 8 V HN 0.986 nan 8.190 nan 0.000 0.426 9 T N 0.773 115.348 114.554 0.034 0.000 2.909 9 T HA 0.566 4.950 4.350 0.057 0.000 0.289 9 T C 0.920 175.610 174.700 -0.017 0.000 1.005 9 T CA 0.248 62.329 62.100 -0.032 0.000 1.084 9 T CB 1.432 70.259 68.868 -0.068 0.000 0.975 9 T HN 1.897 nan 8.240 nan 0.000 0.509 10 G N 1.025 109.799 108.800 -0.043 0.000 2.372 10 G HA2 0.025 4.020 3.960 0.057 0.000 0.297 10 G HA3 0.025 4.020 3.960 0.057 0.000 0.297 10 G C 0.594 175.497 174.900 0.005 0.000 1.005 10 G CA -0.054 45.034 45.100 -0.020 0.000 1.173 10 G HN 1.555 nan 8.290 nan 0.000 0.511 11 A N 0.528 123.354 122.820 0.010 0.000 2.379 11 A HA 0.251 4.605 4.320 0.057 0.000 0.236 11 A C 1.927 179.522 177.584 0.019 0.000 1.272 11 A CA 0.807 52.858 52.037 0.024 0.000 0.886 11 A CB -0.155 18.866 19.000 0.037 0.000 0.962 11 A HN 0.827 nan 8.150 nan 0.000 0.504 12 N N 1.107 119.813 118.700 0.012 0.000 2.573 12 N HA -0.082 4.692 4.740 0.057 0.000 0.187 12 N C 0.479 175.995 175.510 0.009 0.000 1.107 12 N CA 0.894 53.949 53.050 0.010 0.000 0.918 12 N CB -0.139 38.351 38.487 0.005 0.000 0.966 12 N HN 0.797 nan 8.380 nan 0.000 0.448 13 R N -3.382 117.125 120.500 0.011 0.000 2.855 13 R HA 0.445 4.819 4.340 0.057 0.000 0.274 13 R C 0.309 176.617 176.300 0.014 0.000 0.997 13 R CA -0.365 55.741 56.100 0.010 0.000 0.856 13 R CB -0.129 30.175 30.300 0.006 0.000 1.378 13 R HN -0.082 nan 8.270 nan 0.000 0.462 14 G N 0.680 109.488 108.800 0.012 0.000 2.581 14 G HA2 -0.348 3.646 3.960 0.057 0.000 0.291 14 G HA3 -0.348 3.646 3.960 0.057 0.000 0.291 14 G C 0.644 175.558 174.900 0.023 0.000 1.277 14 G CA 0.673 45.783 45.100 0.017 0.000 0.959 14 G HN 0.603 nan 8.290 nan 0.000 0.554 15 I N 2.079 122.669 120.570 0.033 0.000 2.118 15 I HA -0.079 4.125 4.170 0.057 0.000 0.241 15 I C 3.207 179.348 176.117 0.041 0.000 1.070 15 I CA 2.802 64.125 61.300 0.039 0.000 1.327 15 I CB -1.165 36.871 38.000 0.062 0.000 1.034 15 I HN 0.813 nan 8.210 nan 0.000 0.405 16 G N 0.458 109.286 108.800 0.047 0.000 2.599 16 G HA2 -0.327 3.667 3.960 0.057 0.000 0.219 16 G HA3 -0.327 3.667 3.960 0.057 0.000 0.219 16 G C 1.700 176.624 174.900 0.039 0.000 1.193 16 G CA 1.365 46.494 45.100 0.048 0.000 0.778 16 G HN 0.380 nan 8.290 nan 0.000 0.589 17 L N 1.677 122.917 121.223 0.028 0.000 1.990 17 L HA 0.046 4.421 4.340 0.057 0.000 0.213 17 L C 2.887 179.767 176.870 0.018 0.000 1.072 17 L CA 2.801 57.654 54.840 0.022 0.000 0.755 17 L CB -1.211 40.857 42.059 0.015 0.000 0.889 17 L HN 0.204 nan 8.230 nan 0.000 0.432 18 G N -0.604 108.204 108.800 0.013 0.000 2.485 18 G HA2 -0.266 3.729 3.960 0.057 0.000 0.221 18 G HA3 -0.266 3.729 3.960 0.057 0.000 0.221 18 G C 1.575 176.474 174.900 -0.002 0.000 1.115 18 G CA 1.340 46.441 45.100 0.002 0.000 0.751 18 G HN 0.486 nan 8.290 nan 0.000 0.567 19 L N -0.159 121.073 121.223 0.014 0.000 2.095 19 L HA 0.016 4.390 4.340 0.057 0.000 0.204 19 L C 2.916 179.804 176.870 0.031 0.000 1.080 19 L CA 0.156 55.009 54.840 0.022 0.000 0.759 19 L CB -0.371 41.727 42.059 0.064 0.000 0.914 19 L HN 0.064 nan 8.230 nan 0.000 0.439 20 V N -0.184 119.752 119.914 0.037 0.000 2.407 20 V HA -0.285 3.870 4.120 0.057 0.000 0.248 20 V C 2.408 178.514 176.094 0.021 0.000 1.055 20 V CA 1.662 63.984 62.300 0.037 0.000 1.049 20 V CB -0.534 31.312 31.823 0.039 0.000 0.662 20 V HN 0.516 nan 8.190 nan 0.000 0.455 21 Q N -0.934 118.872 119.800 0.011 0.000 2.224 21 Q HA -0.174 4.200 4.340 0.057 0.000 0.203 21 Q C 2.298 178.296 176.000 -0.005 0.000 0.970 21 Q CA 1.000 56.804 55.803 0.002 0.000 0.865 21 Q CB -0.103 28.634 28.738 -0.002 0.000 0.922 21 Q HN 0.605 nan 8.270 nan 0.000 0.445 22 Q N -0.080 119.715 119.800 -0.009 0.000 2.204 22 Q HA -0.030 4.344 4.340 0.057 0.000 0.198 22 Q C 2.039 178.034 176.000 -0.009 0.000 0.946 22 Q CA 0.573 56.363 55.803 -0.021 0.000 0.859 22 Q CB 0.070 28.781 28.738 -0.045 0.000 0.946 22 Q HN 0.268 nan 8.270 nan 0.000 0.474 23 L N 0.837 122.065 121.223 0.009 0.000 2.056 23 L HA -0.120 4.255 4.340 0.057 0.000 0.207 23 L C 2.405 179.286 176.870 0.019 0.000 1.078 23 L CA 1.338 56.193 54.840 0.026 0.000 0.749 23 L CB -1.020 41.069 42.059 0.051 0.000 0.901 23 L HN 0.120 nan 8.230 nan 0.000 0.433 24 V N -3.677 116.245 119.914 0.014 0.000 3.026 24 V HA -0.221 3.933 4.120 0.057 0.000 0.265 24 V C 2.226 178.320 176.094 -0.001 0.000 1.121 24 V CA 1.309 63.612 62.300 0.006 0.000 1.142 24 V CB -1.074 30.750 31.823 0.001 0.000 0.730 24 V HN 0.415 nan 8.190 nan 0.000 0.503 25 K N 0.634 121.032 120.400 -0.003 0.000 2.155 25 K HA -0.031 4.324 4.320 0.057 0.000 0.203 25 K C 1.147 177.744 176.600 -0.005 0.000 1.052 25 K CA 0.920 57.203 56.287 -0.007 0.000 0.948 25 K CB -0.194 32.299 32.500 -0.012 0.000 0.728 25 K HN 0.504 nan 8.250 nan 0.000 0.448 26 D N 2.192 122.592 120.400 0.000 0.000 2.367 26 D HA -0.023 4.651 4.640 0.057 0.000 0.255 26 D C 0.030 176.331 176.300 0.002 0.000 1.300 26 D CA 0.262 54.265 54.000 0.004 0.000 0.959 26 D CB 0.545 41.353 40.800 0.013 0.000 1.064 26 D HN 0.043 nan 8.370 nan 0.000 0.509 27 K N 2.286 122.684 120.400 -0.003 0.000 2.585 27 K HA -0.071 4.283 4.320 0.057 0.000 0.194 27 K C 0.961 177.556 176.600 -0.008 0.000 1.037 27 K CA 0.418 56.701 56.287 -0.007 0.000 0.964 27 K CB 0.281 32.776 32.500 -0.009 0.000 0.787 27 K HN 0.299 nan 8.250 nan 0.000 0.488 28 N N 0.616 119.315 118.700 -0.001 0.000 2.373 28 N HA 0.076 4.850 4.740 0.057 0.000 0.181 28 N C 0.453 175.965 175.510 0.003 0.000 1.082 28 N CA 0.268 53.318 53.050 0.000 0.000 0.885 28 N CB 0.370 38.861 38.487 0.007 0.000 0.977 28 N HN 0.143 nan 8.380 nan 0.000 0.462 29 I N 1.439 122.014 120.570 0.008 0.000 2.692 29 I HA -0.004 4.201 4.170 0.057 0.000 0.284 29 I C 1.571 177.680 176.117 -0.014 0.000 1.159 29 I CA 0.086 61.396 61.300 0.017 0.000 1.423 29 I CB 0.969 38.988 38.000 0.033 0.000 1.380 29 I HN -0.077 nan 8.210 nan 0.000 0.580 30 R N 3.186 123.675 120.500 -0.019 0.000 2.105 30 R HA 0.127 4.501 4.340 0.057 0.000 0.214 30 R C -0.163 175.940 176.300 -0.328 0.000 1.091 30 R CA 0.542 56.542 56.100 -0.167 0.000 1.007 30 R CB 0.077 30.286 30.300 -0.151 0.000 0.912 30 R HN 0.602 nan 8.270 nan 0.000 0.450 31 H N -0.701 118.407 119.070 0.063 0.000 2.589 31 H HA 0.444 5.037 4.556 0.062 0.000 0.351 31 H C -0.969 174.418 175.328 0.098 0.000 1.074 31 H CA -0.477 55.633 56.048 0.104 0.000 1.203 31 H CB 2.193 32.018 29.762 0.104 0.000 1.558 31 H HN -0.071 nan 8.280 nan 0.000 0.522 32 I N 4.455 125.163 120.570 0.229 0.000 2.466 32 I HA 0.270 4.474 4.170 0.057 0.000 0.279 32 I C -0.726 175.507 176.117 0.195 0.000 1.033 32 I CA -0.252 61.145 61.300 0.162 0.000 1.123 32 I CB 1.000 39.054 38.000 0.090 0.000 1.237 32 I HN 0.427 nan 8.210 nan 0.000 0.460 33 I N 5.641 126.330 120.570 0.197 0.000 2.312 33 I HA 0.583 4.787 4.170 0.057 0.000 0.290 33 I C 0.277 176.510 176.117 0.194 0.000 1.008 33 I CA -0.321 61.111 61.300 0.219 0.000 1.226 33 I CB 1.555 39.676 38.000 0.201 0.000 1.371 33 I HN 0.547 nan 8.210 nan 0.000 0.468 34 A N 4.612 127.536 122.820 0.173 0.000 2.343 34 A HA 0.765 5.120 4.320 0.057 0.000 0.316 34 A C -0.042 177.607 177.584 0.108 0.000 1.104 34 A CA -0.527 51.582 52.037 0.121 0.000 0.768 34 A CB 1.228 20.279 19.000 0.085 0.000 1.213 34 A HN 0.698 nan 8.150 nan 0.000 0.456 35 T N -0.636 113.945 114.554 0.045 0.000 2.943 35 T HA 0.862 5.246 4.350 0.057 0.000 0.284 35 T C -0.168 174.514 174.700 -0.030 0.000 1.015 35 T CA -0.075 62.010 62.100 -0.024 0.000 1.042 35 T CB 1.732 70.468 68.868 -0.220 0.000 1.055 35 T HN 1.978 nan 8.240 nan 0.000 0.500 36 A N 1.183 123.983 122.820 -0.033 0.000 2.572 36 A HA 0.682 5.036 4.320 0.057 0.000 0.295 36 A C 0.816 178.380 177.584 -0.033 0.000 1.072 36 A CA -0.951 51.072 52.037 -0.024 0.000 0.691 36 A CB 1.669 20.669 19.000 0.000 0.000 1.291 36 A HN 0.946 nan 8.150 nan 0.000 0.404 37 R N 0.095 120.577 120.500 -0.030 0.000 2.075 37 R HA -0.012 4.362 4.340 0.057 0.000 0.226 37 R C -0.538 175.754 176.300 -0.013 0.000 1.114 37 R CA 1.342 57.425 56.100 -0.029 0.000 0.972 37 R CB 0.234 30.518 30.300 -0.027 0.000 0.869 37 R HN 0.700 nan 8.270 nan 0.000 0.437 38 D N 1.098 121.494 120.400 -0.007 0.000 2.458 38 D HA 0.009 4.683 4.640 0.057 0.000 0.258 38 D C 0.818 177.122 176.300 0.005 0.000 1.134 38 D CA -0.105 53.895 54.000 -0.000 0.000 0.915 38 D CB 1.670 42.469 40.800 -0.001 0.000 1.028 38 D HN -0.008 nan 8.370 nan 0.000 0.508 39 V N 4.039 123.960 119.914 0.011 0.000 2.453 39 V HA -0.256 3.898 4.120 0.057 0.000 0.252 39 V C 1.826 177.930 176.094 0.016 0.000 1.068 39 V CA 2.085 64.396 62.300 0.018 0.000 1.070 39 V CB -0.023 31.817 31.823 0.027 0.000 0.664 39 V HN 0.490 nan 8.190 nan 0.000 0.461 40 E N -0.404 119.804 120.200 0.013 0.000 2.077 40 E HA -0.236 4.149 4.350 0.057 0.000 0.193 40 E C 2.190 178.795 176.600 0.008 0.000 0.989 40 E CA 1.500 57.906 56.400 0.011 0.000 0.800 40 E CB -0.168 29.537 29.700 0.009 0.000 0.746 40 E HN 0.614 nan 8.360 nan 0.000 0.452 41 K N 0.396 120.800 120.400 0.007 0.000 2.439 41 K HA 0.060 4.414 4.320 0.057 0.000 0.197 41 K C 0.968 177.572 176.600 0.005 0.000 1.041 41 K CA 0.460 56.750 56.287 0.005 0.000 0.970 41 K CB 0.282 32.784 32.500 0.003 0.000 0.773 41 K HN -0.034 nan 8.250 nan 0.000 0.479 42 A N 2.227 125.052 122.820 0.008 0.000 3.029 42 A HA 0.020 4.374 4.320 0.057 0.000 0.251 42 A C 1.509 179.098 177.584 0.010 0.000 1.749 42 A CA 0.039 52.081 52.037 0.009 0.000 1.386 42 A CB -1.001 18.007 19.000 0.013 0.000 1.043 42 A HN 0.361 nan 8.150 nan 0.000 0.638 43 T N -1.772 112.786 114.554 0.007 0.000 2.708 43 T HA -0.222 4.162 4.350 0.057 0.000 0.266 43 T C 1.507 176.210 174.700 0.006 0.000 1.037 43 T CA 1.544 63.647 62.100 0.006 0.000 1.146 43 T CB -0.306 68.564 68.868 0.004 0.000 0.865 43 T HN 0.635 nan 8.240 nan 0.000 0.435 44 E N 0.294 120.497 120.200 0.005 0.000 2.347 44 E HA 0.041 4.426 4.350 0.057 0.000 0.196 44 E C 2.029 178.633 176.600 0.007 0.000 1.008 44 E CA 0.269 56.672 56.400 0.005 0.000 0.852 44 E CB -0.129 29.573 29.700 0.004 0.000 0.783 44 E HN 0.566 nan 8.360 nan 0.000 0.505 45 L N 0.182 121.411 121.223 0.010 0.000 2.145 45 L HA -0.036 4.338 4.340 0.057 0.000 0.201 45 L C 2.062 178.939 176.870 0.012 0.000 1.075 45 L CA 0.843 55.691 54.840 0.013 0.000 0.773 45 L CB 0.001 42.071 42.059 0.019 0.000 0.936 45 L HN -0.003 nan 8.230 nan 0.000 0.451 46 K N -0.170 120.237 120.400 0.012 0.000 2.147 46 K HA -0.151 4.204 4.320 0.057 0.000 0.205 46 K C 2.147 178.749 176.600 0.005 0.000 1.049 46 K CA 1.503 57.797 56.287 0.011 0.000 0.936 46 K CB -0.179 32.328 32.500 0.012 0.000 0.722 46 K HN 0.427 nan 8.250 nan 0.000 0.446 47 S N 1.439 117.141 115.700 0.004 0.000 2.400 47 S HA -0.148 4.356 4.470 0.057 0.000 0.232 47 S C 1.010 175.609 174.600 -0.002 0.000 1.025 47 S CA 0.505 58.705 58.200 0.001 0.000 0.993 47 S CB -0.753 62.447 63.200 0.001 0.000 0.808 47 S HN 0.185 nan 8.310 nan 0.000 0.478 48 I N 2.573 123.142 120.570 -0.001 0.000 2.845 48 I HA -0.029 4.176 4.170 0.057 0.000 0.290 48 I C 0.268 176.378 176.117 -0.011 0.000 1.202 48 I CA 0.558 61.855 61.300 -0.005 0.000 1.406 48 I CB 0.020 38.019 38.000 -0.001 0.000 1.383 48 I HN 0.196 nan 8.210 nan 0.000 0.549 49 K N 6.119 126.511 120.400 -0.014 0.000 2.253 49 K HA 0.351 4.705 4.320 0.057 0.000 0.277 49 K C -0.694 175.890 176.600 -0.026 0.000 1.053 49 K CA -0.448 55.827 56.287 -0.019 0.000 0.892 49 K CB 0.957 33.448 32.500 -0.015 0.000 1.102 49 K HN 0.455 nan 8.250 nan 0.000 0.469 50 D N 1.433 121.810 120.400 -0.038 0.000 2.521 50 D HA -0.050 4.624 4.640 0.057 0.000 0.195 50 D C 0.724 176.979 176.300 -0.074 0.000 1.286 50 D CA -0.157 53.815 54.000 -0.047 0.000 0.854 50 D CB 1.253 42.029 40.800 -0.041 0.000 1.723 50 D HN 0.443 nan 8.370 nan 0.000 0.550 51 S N 3.787 119.446 115.700 -0.068 0.000 2.392 51 S HA -0.284 4.221 4.470 0.057 0.000 0.232 51 S C 1.464 175.984 174.600 -0.134 0.000 1.041 51 S CA 1.220 59.370 58.200 -0.083 0.000 1.026 51 S CB -0.317 62.848 63.200 -0.058 0.000 0.845 51 S HN 0.704 nan 8.310 nan 0.000 0.465 52 R N 0.689 121.114 120.500 -0.125 0.000 2.334 52 R HA 0.384 4.758 4.340 0.057 0.000 0.220 52 R C -0.438 175.768 176.300 -0.157 0.000 0.917 52 R CA -0.125 55.890 56.100 -0.141 0.000 1.073 52 R CB -0.312 29.921 30.300 -0.111 0.000 1.056 52 R HN 0.314 nan 8.270 nan 0.000 0.506 53 V N 2.827 122.620 119.914 -0.201 0.000 2.439 53 V HA 0.204 4.358 4.120 0.057 0.000 0.282 53 V C -0.265 175.659 176.094 -0.283 0.000 1.039 53 V CA -0.515 61.702 62.300 -0.138 0.000 0.913 53 V CB 1.322 33.111 31.823 -0.058 0.000 0.983 53 V HN 0.319 nan 8.190 nan 0.000 0.460 54 H N 3.497 122.610 119.070 0.071 0.000 2.505 54 H HA 0.431 5.023 4.556 0.060 0.000 0.338 54 H C -0.926 174.451 175.328 0.082 0.000 1.057 54 H CA -0.462 55.630 56.048 0.073 0.000 1.202 54 H CB 2.159 31.969 29.762 0.079 0.000 1.466 54 H HN 0.373 nan 8.280 nan 0.000 0.499 55 V N 6.348 126.363 119.914 0.169 0.000 2.277 55 V HA 0.209 4.363 4.120 0.057 0.000 0.269 55 V C 0.337 176.516 176.094 0.141 0.000 1.036 55 V CA -0.386 61.991 62.300 0.129 0.000 0.821 55 V CB 0.424 32.293 31.823 0.076 0.000 1.052 55 V HN 0.478 nan 8.190 nan 0.000 0.462 56 L N 7.250 128.580 121.223 0.177 0.000 2.322 56 L HA 0.584 4.958 4.340 0.057 0.000 0.279 56 L C -2.132 174.817 176.870 0.132 0.000 1.036 56 L CA -1.915 53.037 54.840 0.188 0.000 0.807 56 L CB 2.493 44.736 42.059 0.306 0.000 1.226 56 L HN 0.352 nan 8.230 nan 0.000 0.433 57 P HA 0.270 nan 4.420 nan 0.000 0.280 57 P C -1.199 176.110 177.300 0.016 0.000 1.244 57 P CA -0.331 62.797 63.100 0.045 0.000 0.784 57 P CB 1.894 33.621 31.700 0.045 0.000 0.913 58 L N 2.374 123.555 121.223 -0.070 0.000 2.588 58 L HA 0.440 4.814 4.340 0.057 0.000 0.263 58 L C -1.027 175.768 176.870 -0.126 0.000 0.935 58 L CA -0.048 54.700 54.840 -0.154 0.000 0.891 58 L CB 2.226 44.010 42.059 -0.459 0.000 1.318 58 L HN 0.385 nan 8.230 nan 0.000 0.409 59 T N 4.183 118.685 114.554 -0.087 0.000 3.155 59 T HA 0.293 4.677 4.350 0.057 0.000 0.384 59 T C 1.485 176.145 174.700 -0.068 0.000 1.351 59 T CA 0.081 62.142 62.100 -0.066 0.000 1.198 59 T CB 0.182 69.028 68.868 -0.037 0.000 1.106 59 T HN 1.153 nan 8.240 nan 0.000 0.564 60 V N 3.260 123.121 119.914 -0.088 0.000 2.409 60 V HA -0.233 3.922 4.120 0.057 0.000 0.261 60 V C 2.160 178.221 176.094 -0.055 0.000 1.099 60 V CA 2.718 64.970 62.300 -0.079 0.000 1.100 60 V CB -2.058 29.720 31.823 -0.075 0.000 0.677 60 V HN 0.912 nan 8.190 nan 0.000 0.460 61 T N -3.745 110.782 114.554 -0.045 0.000 3.113 61 T HA 0.132 4.517 4.350 0.057 0.000 0.256 61 T C 0.813 175.495 174.700 -0.031 0.000 1.131 61 T CA 0.519 62.596 62.100 -0.038 0.000 1.074 61 T CB -0.827 68.021 68.868 -0.033 0.000 0.944 61 T HN 0.728 nan 8.240 nan 0.000 0.516 62 C N 2.638 121.922 119.300 -0.027 0.000 2.264 62 C HA 0.416 4.911 4.460 0.057 0.000 0.324 62 C C 1.259 176.243 174.990 -0.010 0.000 1.267 62 C CA -0.857 58.151 59.018 -0.017 0.000 1.618 62 C CB -0.023 27.709 27.740 -0.013 0.000 2.278 62 C HN 0.387 nan 8.230 nan 0.000 0.499 63 D N 2.739 123.135 120.400 -0.008 0.000 2.218 63 D HA -0.097 4.578 4.640 0.057 0.000 0.204 63 D C 1.665 177.972 176.300 0.011 0.000 0.976 63 D CA 1.241 55.240 54.000 -0.001 0.000 0.853 63 D CB 0.177 40.974 40.800 -0.006 0.000 0.939 63 D HN 0.616 nan 8.370 nan 0.000 0.481 64 K N 0.585 120.990 120.400 0.010 0.000 2.103 64 K HA -0.002 4.352 4.320 0.057 0.000 0.204 64 K C 2.151 178.770 176.600 0.030 0.000 1.052 64 K CA 0.296 56.593 56.287 0.017 0.000 0.945 64 K CB -0.549 31.957 32.500 0.011 0.000 0.722 64 K HN -0.003 nan 8.250 nan 0.000 0.443 65 S N 0.878 116.593 115.700 0.025 0.000 2.423 65 S HA 0.003 4.507 4.470 0.057 0.000 0.231 65 S C 1.956 176.598 174.600 0.070 0.000 1.014 65 S CA 0.490 58.712 58.200 0.037 0.000 0.965 65 S CB -0.019 63.185 63.200 0.006 0.000 0.785 65 S HN 0.169 nan 8.310 nan 0.000 0.495 66 L N 0.946 122.203 121.223 0.057 0.000 1.988 66 L HA -0.087 4.287 4.340 0.057 0.000 0.207 66 L C 2.363 179.322 176.870 0.150 0.000 1.071 66 L CA 1.621 56.520 54.840 0.098 0.000 0.744 66 L CB -0.659 41.430 42.059 0.051 0.000 0.893 66 L HN 0.271 nan 8.230 nan 0.000 0.433 67 D N -0.542 119.907 120.400 0.083 0.000 2.092 67 D HA -0.188 4.486 4.640 0.057 0.000 0.193 67 D C 2.049 178.385 176.300 0.059 0.000 0.994 67 D CA 1.862 55.897 54.000 0.058 0.000 0.828 67 D CB -0.543 40.275 40.800 0.029 0.000 0.963 67 D HN 0.223 nan 8.370 nan 0.000 0.450 68 T N 0.866 115.460 114.554 0.067 0.000 2.624 68 T HA -0.234 4.151 4.350 0.057 0.000 0.268 68 T C 1.697 176.442 174.700 0.075 0.000 1.041 68 T CA 1.362 63.498 62.100 0.059 0.000 1.159 68 T CB -0.620 68.288 68.868 0.067 0.000 0.863 68 T HN 0.144 nan 8.240 nan 0.000 0.434 69 F N 1.877 121.820 119.950 -0.011 0.000 2.069 69 F HA -0.158 4.383 4.527 0.023 0.000 0.298 69 F C 2.291 178.080 175.800 -0.019 0.000 1.113 69 F CA 0.965 58.958 58.000 -0.012 0.000 1.214 69 F CB -0.835 38.162 39.000 -0.005 0.000 0.978 69 F HN -0.059 nan 8.300 nan 0.000 0.474 70 V N -0.380 119.447 119.914 -0.144 0.000 2.469 70 V HA -0.313 3.841 4.120 0.057 0.000 0.251 70 V C 2.550 178.508 176.094 -0.226 0.000 1.064 70 V CA 2.045 64.208 62.300 -0.229 0.000 1.066 70 V CB -1.054 30.754 31.823 -0.025 0.000 0.667 70 V HN 0.406 nan 8.190 nan 0.000 0.461 71 S N -0.760 114.853 115.700 -0.145 0.000 2.355 71 S HA -0.173 4.331 4.470 0.057 0.000 0.222 71 S C 2.020 176.520 174.600 -0.167 0.000 1.031 71 S CA 1.374 59.502 58.200 -0.121 0.000 0.993 71 S CB -0.193 62.967 63.200 -0.067 0.000 0.859 71 S HN 0.593 nan 8.310 nan 0.000 0.453 72 K N 0.665 120.943 120.400 -0.202 0.000 2.097 72 K HA -0.029 4.325 4.320 0.057 0.000 0.205 72 K C 2.155 178.571 176.600 -0.306 0.000 1.050 72 K CA 1.249 57.406 56.287 -0.217 0.000 0.938 72 K CB -0.529 31.871 32.500 -0.166 0.000 0.718 72 K HN 0.316 nan 8.250 nan 0.000 0.442 73 V N 0.719 120.365 119.914 -0.448 0.000 2.515 73 V HA -0.098 4.056 4.120 0.057 0.000 0.250 73 V C 1.889 177.804 176.094 -0.299 0.000 1.058 73 V CA 2.312 64.356 62.300 -0.426 0.000 1.064 73 V CB -0.526 30.952 31.823 -0.574 0.000 0.675 73 V HN 0.377 nan 8.190 nan 0.000 0.461 74 G N -0.886 107.766 108.800 -0.248 0.000 2.403 74 G HA2 -0.230 3.764 3.960 0.057 0.000 0.216 74 G HA3 -0.230 3.764 3.960 0.057 0.000 0.216 74 G C 1.480 176.278 174.900 -0.170 0.000 1.154 74 G CA 0.752 45.745 45.100 -0.179 0.000 0.784 74 G HN 0.616 nan 8.290 nan 0.000 0.538 75 E N -0.118 119.978 120.200 -0.173 0.000 2.153 75 E HA -0.048 4.337 4.350 0.057 0.000 0.194 75 E C 2.345 178.839 176.600 -0.177 0.000 0.988 75 E CA 0.553 56.865 56.400 -0.146 0.000 0.811 75 E CB -0.106 29.515 29.700 -0.131 0.000 0.746 75 E HN 0.530 nan 8.360 nan 0.000 0.466 76 I N 0.250 120.665 120.570 -0.258 0.000 2.400 76 I HA -0.153 4.051 4.170 0.057 0.000 0.248 76 I C 2.415 178.247 176.117 -0.476 0.000 1.109 76 I CA 0.649 61.745 61.300 -0.340 0.000 1.425 76 I CB 0.032 37.754 38.000 -0.463 0.000 1.094 76 I HN 0.129 nan 8.210 nan 0.000 0.425 77 V N -1.024 118.631 119.914 -0.432 0.000 2.951 77 V HA 0.356 4.511 4.120 0.057 0.000 0.255 77 V C 1.340 177.300 176.094 -0.223 0.000 1.088 77 V CA 0.531 62.571 62.300 -0.433 0.000 1.109 77 V CB -1.207 30.451 31.823 -0.276 0.000 0.724 77 V HN 0.527 nan 8.190 nan 0.000 0.471 78 G N 1.501 110.203 108.800 -0.164 0.000 2.564 78 G HA2 -0.367 3.627 3.960 0.057 0.000 0.273 78 G HA3 -0.367 3.627 3.960 0.057 0.000 0.273 78 G C 0.957 175.816 174.900 -0.067 0.000 1.242 78 G CA 1.453 46.498 45.100 -0.092 0.000 0.951 78 G HN 1.665 nan 8.290 nan 0.000 0.564 79 S N -0.311 115.365 115.700 -0.040 0.000 2.555 79 S HA 0.033 4.537 4.470 0.057 0.000 0.230 79 S C 1.407 175.994 174.600 -0.021 0.000 0.978 79 S CA 1.737 59.921 58.200 -0.027 0.000 0.934 79 S CB 0.069 63.260 63.200 -0.016 0.000 0.766 79 S HN 0.564 nan 8.310 nan 0.000 0.533 80 D N 1.711 122.097 120.400 -0.023 0.000 2.317 80 D HA 0.201 4.875 4.640 0.057 0.000 0.211 80 D C 1.299 177.588 176.300 -0.018 0.000 0.966 80 D CA 0.989 54.984 54.000 -0.008 0.000 0.876 80 D CB -0.129 40.679 40.800 0.013 0.000 0.927 80 D HN 0.642 nan 8.370 nan 0.000 0.519 81 G N 1.090 109.865 108.800 -0.041 0.000 2.860 81 G HA2 -0.271 3.723 3.960 0.057 0.000 0.553 81 G HA3 -0.271 3.723 3.960 0.057 0.000 0.553 81 G C -0.579 174.294 174.900 -0.044 0.000 1.439 81 G CA -0.577 44.498 45.100 -0.042 0.000 0.879 81 G HN 0.283 nan 8.290 nan 0.000 0.545 82 L N 1.264 122.464 121.223 -0.038 0.000 2.257 82 L HA 0.502 4.876 4.340 0.057 0.000 0.290 82 L C 1.807 178.677 176.870 0.000 0.000 1.044 82 L CA 0.042 54.867 54.840 -0.025 0.000 0.810 82 L CB 1.257 43.299 42.059 -0.027 0.000 1.193 82 L HN 1.013 nan 8.230 nan 0.000 0.425 83 S N 5.080 120.789 115.700 0.015 0.000 2.478 83 S HA 0.138 4.642 4.470 0.057 0.000 0.222 83 S C 0.431 175.041 174.600 0.016 0.000 1.008 83 S CA -0.033 58.178 58.200 0.019 0.000 0.928 83 S CB 0.295 63.513 63.200 0.030 0.000 0.781 83 S HN 0.573 nan 8.310 nan 0.000 0.518 84 L N 1.682 122.918 121.223 0.021 0.000 2.482 84 L HA 0.546 4.920 4.340 0.057 0.000 0.269 84 L C -1.949 174.935 176.870 0.024 0.000 0.967 84 L CA -0.976 53.870 54.840 0.009 0.000 0.851 84 L CB 2.031 44.096 42.059 0.010 0.000 1.242 84 L HN 0.262 nan 8.230 nan 0.000 0.404 85 L N 7.156 128.389 121.223 0.017 0.000 2.295 85 L HA 0.522 4.897 4.340 0.057 0.000 0.281 85 L C -1.028 175.860 176.870 0.030 0.000 1.018 85 L CA -0.053 54.815 54.840 0.047 0.000 0.841 85 L CB 1.282 43.379 42.059 0.064 0.000 1.218 85 L HN 0.504 nan 8.230 nan 0.000 0.424 86 I N 5.380 125.976 120.570 0.042 0.000 2.354 86 I HA 0.378 4.582 4.170 0.057 0.000 0.286 86 I C -0.883 175.278 176.117 0.073 0.000 1.007 86 I CA -0.270 61.053 61.300 0.037 0.000 1.167 86 I CB 1.118 39.135 38.000 0.029 0.000 1.320 86 I HN 0.627 nan 8.210 nan 0.000 0.458 87 N N 6.460 125.210 118.700 0.083 0.000 2.415 87 N HA 0.045 4.819 4.740 0.057 0.000 0.250 87 N C 0.439 176.001 175.510 0.086 0.000 1.127 87 N CA 0.175 53.274 53.050 0.082 0.000 0.945 87 N CB 0.667 39.212 38.487 0.096 0.000 1.196 87 N HN 0.687 nan 8.380 nan 0.000 0.499 88 N N 1.739 120.481 118.700 0.070 0.000 2.516 88 N HA 0.045 4.820 4.740 0.057 0.000 0.197 88 N C 0.082 175.624 175.510 0.054 0.000 1.064 88 N CA -0.190 52.905 53.050 0.076 0.000 0.866 88 N CB 0.231 38.764 38.487 0.076 0.000 1.255 88 N HN 0.433 nan 8.380 nan 0.000 0.447 89 A N 0.137 122.971 122.820 0.024 0.000 2.563 89 A HA 0.470 4.824 4.320 0.057 0.000 0.256 89 A C 0.635 178.230 177.584 0.019 0.000 1.056 89 A CA 0.904 52.945 52.037 0.006 0.000 0.775 89 A CB -0.919 18.061 19.000 -0.034 0.000 0.973 89 A HN 0.524 nan 8.150 nan 0.000 0.516 90 G N -0.391 108.430 108.800 0.035 0.000 2.606 90 G HA2 0.641 4.635 3.960 0.057 0.000 0.300 90 G HA3 0.641 4.635 3.960 0.057 0.000 0.300 90 G C -1.301 173.642 174.900 0.072 0.000 1.360 90 G CA 0.193 45.325 45.100 0.055 0.000 0.783 90 G HN 1.745 nan 8.290 nan 0.000 0.484 91 V N -0.686 119.298 119.914 0.117 0.000 3.204 91 V HA 0.723 4.878 4.120 0.057 0.000 0.298 91 V C -1.655 174.555 176.094 0.193 0.000 1.328 91 V CA -0.813 61.553 62.300 0.109 0.000 1.035 91 V CB 2.113 33.969 31.823 0.056 0.000 1.095 91 V HN 0.964 nan 8.190 nan 0.000 0.442 92 L N 5.576 126.839 121.223 0.066 0.000 2.316 92 L HA 0.647 5.021 4.340 0.057 0.000 0.280 92 L C -1.419 175.449 176.870 -0.003 0.000 1.006 92 L CA -0.503 54.317 54.840 -0.033 0.000 0.836 92 L CB 1.104 42.961 42.059 -0.337 0.000 1.221 92 L HN 0.620 nan 8.230 nan 0.000 0.418 93 L N 3.969 125.233 121.223 0.069 0.000 2.296 93 L HA 0.354 4.729 4.340 0.057 0.000 0.286 93 L C 0.507 177.431 176.870 0.090 0.000 1.023 93 L CA -0.399 54.478 54.840 0.062 0.000 0.812 93 L CB 1.838 43.936 42.059 0.066 0.000 1.223 93 L HN 0.576 nan 8.230 nan 0.000 0.421 94 S N 3.081 118.823 115.700 0.071 0.000 2.515 94 S HA 0.183 4.687 4.470 0.057 0.000 0.285 94 S C -1.024 173.698 174.600 0.204 0.000 1.265 94 S CA 0.370 58.623 58.200 0.089 0.000 1.079 94 S CB -0.260 62.965 63.200 0.042 0.000 0.877 94 S HN 0.424 nan 8.310 nan 0.000 0.493 95 Y N 2.540 122.862 120.300 0.037 0.000 2.226 95 Y HA 0.440 5.026 4.550 0.059 0.000 0.314 95 Y C -0.115 175.816 175.900 0.053 0.000 1.268 95 Y CA -0.187 57.938 58.100 0.041 0.000 1.271 95 Y CB 0.278 38.762 38.460 0.041 0.000 1.294 95 Y HN 0.792 nan 8.280 nan 0.000 0.392 96 G N 1.053 109.717 108.800 -0.227 0.000 2.788 96 G HA2 0.411 4.405 3.960 0.057 0.000 0.293 96 G HA3 0.411 4.405 3.960 0.057 0.000 0.293 96 G C 0.692 175.484 174.900 -0.181 0.000 1.305 96 G CA -0.212 44.832 45.100 -0.093 0.000 1.005 96 G HN 0.711 nan 8.290 nan 0.000 0.496 97 T N -1.599 112.924 114.554 -0.052 0.000 2.833 97 T HA -0.150 4.234 4.350 0.057 0.000 0.269 97 T C 1.532 176.181 174.700 -0.085 0.000 1.054 97 T CA 1.552 63.630 62.100 -0.038 0.000 1.135 97 T CB -0.148 68.722 68.868 0.004 0.000 0.869 97 T HN 0.327 nan 8.240 nan 0.000 0.466 98 N N 1.181 119.824 118.700 -0.096 0.000 2.463 98 N HA 0.043 4.817 4.740 0.057 0.000 0.181 98 N C 0.407 175.836 175.510 -0.136 0.000 1.078 98 N CA 0.367 53.364 53.050 -0.088 0.000 0.902 98 N CB -0.335 38.117 38.487 -0.059 0.000 0.970 98 N HN 0.446 nan 8.380 nan 0.000 0.451 99 T N 1.585 115.989 114.554 -0.249 0.000 2.937 99 T HA -0.053 4.331 4.350 0.057 0.000 0.316 99 T C 0.544 175.100 174.700 -0.241 0.000 1.079 99 T CA -0.012 61.897 62.100 -0.319 0.000 1.131 99 T CB 0.853 69.322 68.868 -0.666 0.000 1.000 99 T HN 0.088 nan 8.240 nan 0.000 0.549 100 E N 3.808 123.928 120.200 -0.132 0.000 2.406 100 E HA 0.112 4.496 4.350 0.057 0.000 0.258 100 E C -2.254 174.349 176.600 0.004 0.000 1.043 100 E CA -1.492 54.880 56.400 -0.046 0.000 0.929 100 E CB 0.028 29.719 29.700 -0.015 0.000 0.969 100 E HN 0.228 nan 8.360 nan 0.000 0.462 101 P HA -0.118 nan 4.420 nan 0.000 0.255 101 P C -1.049 176.359 177.300 0.179 0.000 1.151 101 P CA 0.637 63.825 63.100 0.146 0.000 0.767 101 P CB 0.246 31.999 31.700 0.088 0.000 0.736 102 N N 3.066 121.947 118.700 0.301 0.000 2.558 102 N HA 0.102 4.876 4.740 0.057 0.000 0.285 102 N C 0.733 176.267 175.510 0.040 0.000 1.112 102 N CA -0.508 52.650 53.050 0.179 0.000 0.857 102 N CB 0.964 39.593 38.487 0.237 0.000 1.376 102 N HN 0.163 nan 8.380 nan 0.000 0.526 103 R N 2.793 123.297 120.500 0.006 0.000 2.073 103 R HA -0.095 4.279 4.340 0.057 0.000 0.234 103 R C 1.752 178.005 176.300 -0.078 0.000 1.134 103 R CA 2.106 58.178 56.100 -0.047 0.000 0.952 103 R CB -0.104 30.183 30.300 -0.022 0.000 0.850 103 R HN 0.610 nan 8.270 nan 0.000 0.433 104 A N 0.278 123.072 122.820 -0.044 0.000 1.917 104 A HA -0.161 4.193 4.320 0.057 0.000 0.219 104 A C 2.289 179.831 177.584 -0.069 0.000 1.182 104 A CA 1.893 53.903 52.037 -0.044 0.000 0.633 104 A CB -0.691 18.298 19.000 -0.017 0.000 0.819 104 A HN 0.259 nan 8.150 nan 0.000 0.448 105 V N 0.125 119.990 119.914 -0.082 0.000 2.261 105 V HA -0.273 3.881 4.120 0.057 0.000 0.246 105 V C 2.439 178.405 176.094 -0.213 0.000 1.047 105 V CA 2.090 64.327 62.300 -0.105 0.000 1.015 105 V CB -0.680 31.125 31.823 -0.029 0.000 0.642 105 V HN 0.596 nan 8.190 nan 0.000 0.446 106 I N 0.617 120.949 120.570 -0.396 0.000 2.194 106 I HA -0.291 3.913 4.170 0.057 0.000 0.246 106 I C 2.634 178.638 176.117 -0.189 0.000 1.093 106 I CA 1.665 62.739 61.300 -0.377 0.000 1.355 106 I CB -0.638 37.111 38.000 -0.417 0.000 1.046 106 I HN 0.304 nan 8.210 nan 0.000 0.413 107 A N -0.170 122.562 122.820 -0.147 0.000 1.972 107 A HA -0.239 4.115 4.320 0.057 0.000 0.219 107 A C 2.324 179.862 177.584 -0.077 0.000 1.169 107 A CA 1.752 53.731 52.037 -0.096 0.000 0.635 107 A CB -0.509 18.445 19.000 -0.075 0.000 0.810 107 A HN 0.488 nan 8.150 nan 0.000 0.446 108 E N -1.169 118.987 120.200 -0.073 0.000 2.076 108 E HA -0.187 4.197 4.350 0.057 0.000 0.190 108 E C 2.218 178.793 176.600 -0.041 0.000 0.979 108 E CA 0.979 57.350 56.400 -0.048 0.000 0.807 108 E CB -0.057 29.623 29.700 -0.034 0.000 0.761 108 E HN 0.581 nan 8.360 nan 0.000 0.454 109 Q N 0.936 120.708 119.800 -0.045 0.000 2.045 109 Q HA -0.164 4.211 4.340 0.057 0.000 0.206 109 Q C 2.096 178.071 176.000 -0.042 0.000 0.991 109 Q CA 1.678 57.470 55.803 -0.018 0.000 0.851 109 Q CB -0.330 28.401 28.738 -0.011 0.000 0.911 109 Q HN 0.317 nan 8.270 nan 0.000 0.418 110 L N -0.131 121.051 121.223 -0.069 0.000 2.093 110 L HA -0.115 4.260 4.340 0.057 0.000 0.208 110 L C 2.117 178.940 176.870 -0.078 0.000 1.085 110 L CA 1.353 56.144 54.840 -0.081 0.000 0.755 110 L CB -0.555 41.453 42.059 -0.086 0.000 0.904 110 L HN 0.268 nan 8.230 nan 0.000 0.435 111 D N -0.128 120.231 120.400 -0.068 0.000 2.178 111 D HA -0.144 4.530 4.640 0.057 0.000 0.201 111 D C 2.043 178.306 176.300 -0.061 0.000 0.980 111 D CA 0.902 54.863 54.000 -0.065 0.000 0.842 111 D CB 0.294 41.061 40.800 -0.055 0.000 0.948 111 D HN 0.021 nan 8.370 nan 0.000 0.472 112 V N 0.158 120.042 119.914 -0.048 0.000 2.426 112 V HA -0.037 4.117 4.120 0.057 0.000 0.242 112 V C 1.766 177.834 176.094 -0.044 0.000 1.036 112 V CA 1.226 63.504 62.300 -0.038 0.000 1.044 112 V CB -0.382 31.431 31.823 -0.015 0.000 0.688 112 V HN 0.164 nan 8.190 nan 0.000 0.462 113 N N -0.488 118.182 118.700 -0.050 0.000 2.446 113 N HA -0.020 4.754 4.740 0.057 0.000 0.179 113 N C 1.425 176.879 175.510 -0.093 0.000 1.054 113 N CA 1.131 54.140 53.050 -0.068 0.000 0.905 113 N CB 0.238 38.664 38.487 -0.101 0.000 0.973 113 N HN 0.485 nan 8.380 nan 0.000 0.448 114 T N -1.555 112.936 114.554 -0.106 0.000 3.479 114 T HA -0.019 4.365 4.350 0.057 0.000 0.197 114 T C 1.803 176.398 174.700 -0.175 0.000 0.912 114 T CA 0.851 62.870 62.100 -0.136 0.000 1.281 114 T CB -0.929 67.862 68.868 -0.128 0.000 1.588 114 T HN 0.107 nan 8.240 nan 0.000 0.389 115 T N 1.910 116.371 114.554 -0.156 0.000 2.685 115 T HA -0.187 4.197 4.350 0.057 0.000 0.268 115 T C 2.098 176.706 174.700 -0.153 0.000 1.034 115 T CA 2.453 64.455 62.100 -0.164 0.000 1.149 115 T CB -0.822 67.975 68.868 -0.118 0.000 0.860 115 T HN 0.214 nan 8.240 nan 0.000 0.449 116 S N 0.122 115.753 115.700 -0.114 0.000 2.368 116 S HA -0.059 4.445 4.470 0.057 0.000 0.225 116 S C 2.121 176.661 174.600 -0.100 0.000 1.030 116 S CA 1.365 59.510 58.200 -0.092 0.000 0.999 116 S CB -0.466 62.692 63.200 -0.069 0.000 0.844 116 S HN 0.474 nan 8.310 nan 0.000 0.459 117 V N 1.187 121.033 119.914 -0.113 0.000 2.427 117 V HA -0.101 4.054 4.120 0.057 0.000 0.248 117 V C 2.273 178.264 176.094 -0.171 0.000 1.051 117 V CA 1.182 63.429 62.300 -0.088 0.000 1.048 117 V CB -0.723 31.074 31.823 -0.042 0.000 0.666 117 V HN 0.315 nan 8.190 nan 0.000 0.456 118 V N -0.422 119.246 119.914 -0.409 0.000 2.261 118 V HA -0.249 3.905 4.120 0.057 0.000 0.246 118 V C 2.427 178.346 176.094 -0.291 0.000 1.047 118 V CA 1.792 63.656 62.300 -0.726 0.000 1.015 118 V CB -0.568 30.778 31.823 -0.794 0.000 0.642 118 V HN 0.374 nan 8.190 nan 0.000 0.446 119 L N -0.732 120.379 121.223 -0.187 0.000 1.990 119 L HA -0.193 4.181 4.340 0.057 0.000 0.213 119 L C 2.307 179.163 176.870 -0.025 0.000 1.072 119 L CA 1.945 56.733 54.840 -0.087 0.000 0.755 119 L CB -1.234 40.782 42.059 -0.072 0.000 0.889 119 L HN 0.347 nan 8.230 nan 0.000 0.432 120 L N -1.148 120.068 121.223 -0.011 0.000 2.042 120 L HA -0.217 4.157 4.340 0.057 0.000 0.210 120 L C 2.341 179.263 176.870 0.087 0.000 1.076 120 L CA 2.266 57.137 54.840 0.051 0.000 0.749 120 L CB -1.094 40.991 42.059 0.043 0.000 0.893 120 L HN 0.320 nan 8.230 nan 0.000 0.432 121 T N -0.640 113.972 114.554 0.095 0.000 2.708 121 T HA -0.213 4.171 4.350 0.057 0.000 0.266 121 T C 1.799 176.581 174.700 0.137 0.000 1.037 121 T CA 1.801 64.000 62.100 0.164 0.000 1.146 121 T CB -0.252 68.822 68.868 0.343 0.000 0.865 121 T HN 0.510 nan 8.240 nan 0.000 0.435 122 Q N 0.920 120.784 119.800 0.107 0.000 2.050 122 Q HA -0.090 4.284 4.340 0.057 0.000 0.202 122 Q C 2.377 178.410 176.000 0.054 0.000 0.980 122 Q CA 1.245 57.096 55.803 0.080 0.000 0.840 122 Q CB -0.233 28.531 28.738 0.042 0.000 0.898 122 Q HN 0.476 nan 8.270 nan 0.000 0.424 123 K N 0.432 120.860 120.400 0.048 0.000 2.211 123 K HA -0.104 4.251 4.320 0.057 0.000 0.204 123 K C 1.778 178.400 176.600 0.036 0.000 1.047 123 K CA 0.866 57.177 56.287 0.040 0.000 0.935 123 K CB 0.016 32.545 32.500 0.049 0.000 0.728 123 K HN 0.205 nan 8.250 nan 0.000 0.452 124 L N 0.564 121.819 121.223 0.053 0.000 2.529 124 L HA 0.036 4.411 4.340 0.057 0.000 0.223 124 L C 1.807 178.693 176.870 0.027 0.000 1.113 124 L CA -0.050 54.812 54.840 0.036 0.000 0.861 124 L CB -0.151 41.946 42.059 0.063 0.000 1.012 124 L HN 0.132 nan 8.230 nan 0.000 0.461 125 L N 0.513 121.759 121.223 0.038 0.000 2.034 125 L HA -0.242 4.133 4.340 0.057 0.000 0.217 125 L C -0.165 176.713 176.870 0.013 0.000 1.077 125 L CA 1.977 56.836 54.840 0.031 0.000 0.769 125 L CB -1.848 40.234 42.059 0.038 0.000 0.890 125 L HN 0.261 nan 8.230 nan 0.000 0.435 126 P HA -0.201 nan 4.420 nan 0.000 0.214 126 P C 1.937 179.231 177.300 -0.011 0.000 1.163 126 P CA 1.449 64.546 63.100 -0.004 0.000 0.889 126 P CB 0.026 31.720 31.700 -0.010 0.000 0.790 127 L N -1.616 119.595 121.223 -0.019 0.000 2.012 127 L HA -0.209 4.165 4.340 0.057 0.000 0.210 127 L C 2.549 179.410 176.870 -0.016 0.000 1.073 127 L CA 1.522 56.345 54.840 -0.029 0.000 0.748 127 L CB -1.227 40.804 42.059 -0.047 0.000 0.891 127 L HN -0.044 nan 8.230 nan 0.000 0.431 128 L N -0.393 120.827 121.223 -0.004 0.000 2.042 128 L HA -0.242 4.132 4.340 0.057 0.000 0.210 128 L C 2.682 179.553 176.870 0.002 0.000 1.076 128 L CA 1.509 56.351 54.840 0.003 0.000 0.749 128 L CB -0.436 41.631 42.059 0.013 0.000 0.893 128 L HN 0.229 nan 8.230 nan 0.000 0.432 129 K N -0.518 119.883 120.400 0.002 0.000 2.062 129 K HA -0.150 4.204 4.320 0.057 0.000 0.205 129 K C 1.909 178.508 176.600 -0.001 0.000 1.051 129 K CA 1.361 57.648 56.287 0.001 0.000 0.941 129 K CB -0.242 32.260 32.500 0.002 0.000 0.719 129 K HN 0.149 nan 8.250 nan 0.000 0.440 130 N N 1.290 119.987 118.700 -0.005 0.000 2.149 130 N HA -0.173 4.602 4.740 0.057 0.000 0.188 130 N C 1.559 177.067 175.510 -0.005 0.000 1.019 130 N CA 1.561 54.607 53.050 -0.007 0.000 0.857 130 N CB -0.105 38.373 38.487 -0.014 0.000 0.997 130 N HN 0.198 nan 8.380 nan 0.000 0.426 131 A N -0.036 122.782 122.820 -0.004 0.000 1.930 131 A HA 0.128 4.482 4.320 0.057 0.000 0.217 131 A C 2.265 179.853 177.584 0.005 0.000 1.175 131 A CA 1.683 53.721 52.037 0.001 0.000 0.627 131 A CB -1.020 17.981 19.000 0.002 0.000 0.815 131 A HN 0.423 nan 8.150 nan 0.000 0.443 132 A N 0.184 123.007 122.820 0.005 0.000 2.066 132 A HA 0.027 4.382 4.320 0.057 0.000 0.218 132 A C 2.258 179.846 177.584 0.006 0.000 1.157 132 A CA 1.727 53.768 52.037 0.007 0.000 0.670 132 A CB -0.687 18.317 19.000 0.006 0.000 0.804 132 A HN 0.946 nan 8.150 nan 0.000 0.453 133 S N -0.870 114.833 115.700 0.004 0.000 2.603 133 S HA 0.042 4.547 4.470 0.057 0.000 0.220 133 S C 1.372 175.975 174.600 0.005 0.000 0.967 133 S CA 0.403 58.605 58.200 0.004 0.000 0.920 133 S CB -0.022 63.179 63.200 0.002 0.000 0.773 133 S HN 0.360 nan 8.310 nan 0.000 0.529 134 K N 1.327 121.730 120.400 0.006 0.000 2.228 134 K HA 0.259 4.613 4.320 0.057 0.000 0.202 134 K C 0.912 177.518 176.600 0.009 0.000 1.051 134 K CA 0.615 56.906 56.287 0.007 0.000 0.960 134 K CB -0.098 32.408 32.500 0.009 0.000 0.743 134 K HN 0.625 nan 8.250 nan 0.000 0.458 135 E N 0.546 120.752 120.200 0.009 0.000 2.302 135 E HA 0.205 4.589 4.350 0.057 0.000 0.255 135 E C -0.440 176.165 176.600 0.009 0.000 1.099 135 E CA -0.418 55.988 56.400 0.010 0.000 0.929 135 E CB 1.367 31.074 29.700 0.012 0.000 1.203 135 E HN 0.037 nan 8.360 nan 0.000 0.459 136 S N -0.626 115.079 115.700 0.009 0.000 2.607 136 S HA 0.811 5.315 4.470 0.057 0.000 0.303 136 S C 0.228 174.833 174.600 0.008 0.000 1.086 136 S CA -0.228 57.976 58.200 0.008 0.000 0.995 136 S CB 1.667 64.871 63.200 0.007 0.000 1.084 136 S HN 0.917 nan 8.310 nan 0.000 0.507 137 G N 1.543 110.347 108.800 0.007 0.000 2.741 137 G HA2 -0.077 3.917 3.960 0.057 0.000 0.222 137 G HA3 -0.077 3.917 3.960 0.057 0.000 0.222 137 G C -0.684 174.221 174.900 0.009 0.000 1.364 137 G CA 0.042 45.147 45.100 0.008 0.000 0.866 137 G HN 1.367 nan 8.290 nan 0.000 0.555 138 D N -0.375 120.030 120.400 0.009 0.000 2.895 138 D HA 0.300 4.975 4.640 0.057 0.000 0.258 138 D C 0.319 176.627 176.300 0.013 0.000 1.311 138 D CA -0.259 53.747 54.000 0.010 0.000 0.843 138 D CB 0.351 41.156 40.800 0.009 0.000 1.055 138 D HN 0.394 nan 8.370 nan 0.000 0.486 139 Q N 0.636 120.445 119.800 0.015 0.000 2.294 139 Q HA 0.301 4.675 4.340 0.057 0.000 0.257 139 Q C -0.560 175.454 176.000 0.023 0.000 0.955 139 Q CA -0.651 55.163 55.803 0.019 0.000 0.936 139 Q CB 1.959 30.709 28.738 0.019 0.000 1.188 139 Q HN 0.260 nan 8.270 nan 0.000 0.420 140 L N 2.405 123.646 121.223 0.030 0.000 2.282 140 L HA 0.516 4.891 4.340 0.057 0.000 0.288 140 L C 0.186 177.085 176.870 0.049 0.000 1.033 140 L CA 0.031 54.893 54.840 0.037 0.000 0.807 140 L CB 1.257 43.342 42.059 0.042 0.000 1.209 140 L HN 0.781 nan 8.230 nan 0.000 0.423 141 S N 0.594 116.319 115.700 0.042 0.000 2.587 141 S HA 0.375 4.879 4.470 0.057 0.000 0.269 141 S C 0.488 175.107 174.600 0.032 0.000 1.154 141 S CA -0.196 58.032 58.200 0.047 0.000 0.824 141 S CB 1.141 64.368 63.200 0.045 0.000 1.118 141 S HN 0.467 nan 8.310 nan 0.000 0.462 142 V N -0.163 119.769 119.914 0.030 0.000 3.305 142 V HA 0.084 4.238 4.120 0.057 0.000 0.269 142 V C 1.971 178.078 176.094 0.021 0.000 1.157 142 V CA 1.840 64.145 62.300 0.008 0.000 1.157 142 V CB -1.017 30.804 31.823 -0.003 0.000 0.772 142 V HN 1.132 nan 8.190 nan 0.000 0.498 143 S N -0.009 115.710 115.700 0.031 0.000 2.458 143 S HA -0.012 4.493 4.470 0.057 0.000 0.223 143 S C 2.066 176.681 174.600 0.027 0.000 1.019 143 S CA 0.810 59.029 58.200 0.032 0.000 0.937 143 S CB -0.246 62.974 63.200 0.033 0.000 0.788 143 S HN 0.685 nan 8.310 nan 0.000 0.511 144 R N 1.684 122.198 120.500 0.023 0.000 2.043 144 R HA 0.463 4.837 4.340 0.057 0.000 0.221 144 R C -0.025 176.285 176.300 0.016 0.000 1.196 144 R CA 1.144 57.256 56.100 0.020 0.000 0.949 144 R CB -0.027 30.284 30.300 0.019 0.000 0.838 144 R HN 0.432 nan 8.270 nan 0.000 0.446 145 A N -0.110 122.717 122.820 0.013 0.000 2.518 145 A HA 0.659 5.013 4.320 0.057 0.000 0.295 145 A C -1.660 175.926 177.584 0.003 0.000 1.052 145 A CA -0.252 51.790 52.037 0.008 0.000 0.824 145 A CB 1.447 20.451 19.000 0.007 0.000 1.325 145 A HN 0.489 nan 8.150 nan 0.000 0.394 146 A N 1.116 123.932 122.820 -0.006 0.000 2.572 146 A HA 0.802 5.156 4.320 0.057 0.000 0.295 146 A C -1.400 176.168 177.584 -0.025 0.000 1.072 146 A CA -0.532 51.494 52.037 -0.018 0.000 0.691 146 A CB 1.611 20.590 19.000 -0.035 0.000 1.291 146 A HN 1.594 nan 8.150 nan 0.000 0.404 147 V N 3.231 123.130 119.914 -0.024 0.000 2.350 147 V HA 0.375 4.529 4.120 0.057 0.000 0.285 147 V C -0.830 175.254 176.094 -0.017 0.000 1.014 147 V CA -0.390 61.902 62.300 -0.014 0.000 0.831 147 V CB 1.091 32.906 31.823 -0.012 0.000 1.000 147 V HN 0.661 nan 8.190 nan 0.000 0.433 148 I N 4.050 124.597 120.570 -0.038 0.000 2.330 148 I HA 0.418 4.623 4.170 0.057 0.000 0.289 148 I C 0.406 176.569 176.117 0.077 0.000 1.001 148 I CA 0.011 61.298 61.300 -0.022 0.000 1.193 148 I CB 1.581 39.392 38.000 -0.315 0.000 1.345 148 I HN 0.470 nan 8.210 nan 0.000 0.461 149 T N 6.804 121.453 114.554 0.158 0.000 2.770 149 T HA 0.459 4.843 4.350 0.057 0.000 0.283 149 T C 0.402 175.242 174.700 0.234 0.000 0.988 149 T CA -0.426 61.773 62.100 0.165 0.000 0.957 149 T CB 1.298 70.247 68.868 0.135 0.000 0.930 149 T HN 0.140 nan 8.240 nan 0.000 0.443 150 I N 3.642 124.339 120.570 0.212 0.000 2.372 150 I HA 0.166 4.370 4.170 0.057 0.000 0.298 150 I C 1.081 177.315 176.117 0.195 0.000 1.137 150 I CA 0.334 61.783 61.300 0.249 0.000 1.314 150 I CB -0.543 37.578 38.000 0.201 0.000 1.444 150 I HN 0.571 nan 8.210 nan 0.000 0.541 151 S N 4.592 120.426 115.700 0.225 0.000 2.397 151 S HA 0.627 5.131 4.470 0.057 0.000 0.261 151 S C 0.122 174.836 174.600 0.191 0.000 1.151 151 S CA -0.264 57.991 58.200 0.093 0.000 1.022 151 S CB 1.214 64.329 63.200 -0.142 0.000 1.187 151 S HN 0.658 nan 8.310 nan 0.000 0.473 152 S N -1.766 114.025 115.700 0.152 0.000 2.542 152 S HA 0.492 4.996 4.470 0.057 0.000 0.276 152 S C 0.668 175.397 174.600 0.215 0.000 1.148 152 S CA 0.043 58.388 58.200 0.241 0.000 0.886 152 S CB 0.745 64.106 63.200 0.269 0.000 1.109 152 S HN 0.942 nan 8.310 nan 0.000 0.458 153 G N 2.345 111.238 108.800 0.156 0.000 2.485 153 G HA2 -0.101 3.893 3.960 0.057 0.000 0.221 153 G HA3 -0.101 3.893 3.960 0.057 0.000 0.221 153 G C 1.079 175.993 174.900 0.022 0.000 1.115 153 G CA 0.843 45.884 45.100 -0.098 0.000 0.751 153 G HN 0.723 nan 8.290 nan 0.000 0.567 154 L N 0.781 122.084 121.223 0.132 0.000 2.549 154 L HA 0.076 4.450 4.340 0.057 0.000 0.229 154 L C 2.735 179.649 176.870 0.073 0.000 1.158 154 L CA 0.429 55.360 54.840 0.152 0.000 0.842 154 L CB -0.080 42.146 42.059 0.278 0.000 0.952 154 L HN 0.314 nan 8.230 nan 0.000 0.452 155 G N -1.429 107.368 108.800 -0.005 0.000 2.880 155 G HA2 -0.104 3.890 3.960 0.057 0.000 0.209 155 G HA3 -0.104 3.890 3.960 0.057 0.000 0.209 155 G C 0.714 175.576 174.900 -0.063 0.000 1.157 155 G CA -0.035 45.001 45.100 -0.106 0.000 0.779 155 G HN 0.220 nan 8.290 nan 0.000 0.539 156 S N 0.151 115.858 115.700 0.013 0.000 2.474 156 S HA 0.308 4.812 4.470 0.057 0.000 0.276 156 S C 1.555 176.205 174.600 0.083 0.000 1.227 156 S CA -0.717 57.537 58.200 0.090 0.000 1.050 156 S CB 0.428 63.688 63.200 0.101 0.000 0.939 156 S HN 0.193 nan 8.310 nan 0.000 0.490 157 I N 4.263 124.887 120.570 0.090 0.000 2.286 157 I HA -0.096 4.108 4.170 0.057 0.000 0.245 157 I C 2.456 178.620 176.117 0.080 0.000 1.104 157 I CA 0.867 62.209 61.300 0.070 0.000 1.397 157 I CB -0.655 37.379 38.000 0.056 0.000 1.072 157 I HN 0.557 nan 8.210 nan 0.000 0.417 158 T N 0.215 114.831 114.554 0.102 0.000 2.803 158 T HA -0.167 4.217 4.350 0.057 0.000 0.269 158 T C 1.254 176.006 174.700 0.087 0.000 1.052 158 T CA 1.493 63.648 62.100 0.091 0.000 1.136 158 T CB -0.253 68.676 68.868 0.102 0.000 0.864 158 T HN 0.273 nan 8.240 nan 0.000 0.467 159 D N 0.714 121.179 120.400 0.107 0.000 2.348 159 D HA 0.062 4.736 4.640 0.057 0.000 0.211 159 D C 0.743 177.096 176.300 0.089 0.000 0.998 159 D CA 0.074 54.139 54.000 0.109 0.000 0.873 159 D CB -0.410 40.489 40.800 0.164 0.000 0.925 159 D HN 0.424 nan 8.370 nan 0.000 0.524 160 N N 0.837 119.584 118.700 0.079 0.000 2.406 160 N HA -0.005 4.769 4.740 0.057 0.000 0.274 160 N C 0.434 175.975 175.510 0.052 0.000 1.249 160 N CA 0.218 53.308 53.050 0.067 0.000 0.951 160 N CB 0.317 38.842 38.487 0.063 0.000 1.241 160 N HN -0.033 nan 8.380 nan 0.000 0.485 161 T N -1.412 113.170 114.554 0.046 0.000 3.111 161 T HA 0.068 4.453 4.350 0.057 0.000 0.284 161 T C 1.051 175.762 174.700 0.017 0.000 0.983 161 T CA -0.085 62.033 62.100 0.030 0.000 0.900 161 T CB 0.069 68.954 68.868 0.028 0.000 1.132 161 T HN 0.378 nan 8.240 nan 0.000 0.531 162 S N -0.099 115.612 115.700 0.019 0.000 2.604 162 S HA 0.571 5.075 4.470 0.057 0.000 0.235 162 S C 1.636 176.238 174.600 0.003 0.000 1.043 162 S CA 0.355 58.552 58.200 -0.004 0.000 0.997 162 S CB -0.140 63.046 63.200 -0.023 0.000 0.956 162 S HN 1.045 nan 8.310 nan 0.000 0.535 163 G N 2.182 110.999 108.800 0.029 0.000 2.627 163 G HA2 -0.317 3.677 3.960 0.057 0.000 0.312 163 G HA3 -0.317 3.677 3.960 0.057 0.000 0.312 163 G C 0.611 175.541 174.900 0.050 0.000 1.299 163 G CA 0.455 45.579 45.100 0.041 0.000 0.989 163 G HN 0.777 nan 8.290 nan 0.000 0.547 164 S N 1.089 116.816 115.700 0.044 0.000 2.597 164 S HA 0.487 4.992 4.470 0.057 0.000 0.224 164 S C 2.046 176.657 174.600 0.019 0.000 0.955 164 S CA 1.059 59.290 58.200 0.051 0.000 0.933 164 S CB 0.198 63.425 63.200 0.045 0.000 0.788 164 S HN 1.145 nan 8.310 nan 0.000 0.488 165 A N 1.881 124.696 122.820 -0.007 0.000 1.825 165 A HA -0.142 4.213 4.320 0.057 0.000 0.214 165 A C 1.973 179.516 177.584 -0.068 0.000 1.206 165 A CA 1.403 53.420 52.037 -0.033 0.000 0.609 165 A CB -0.824 18.151 19.000 -0.041 0.000 0.851 165 A HN 0.475 nan 8.150 nan 0.000 0.445 166 Q N -1.464 118.249 119.800 -0.145 0.000 1.895 166 Q HA -0.116 4.258 4.340 0.057 0.000 0.217 166 Q C -0.500 175.338 176.000 -0.270 0.000 1.003 166 Q CA 1.375 56.975 55.803 -0.339 0.000 0.871 166 Q CB -0.134 28.267 28.738 -0.561 0.000 0.941 166 Q HN 0.483 nan 8.270 nan 0.000 0.421 167 F N -0.082 119.872 119.950 0.006 0.000 2.523 167 F HA 0.360 4.921 4.527 0.057 0.000 0.329 167 F C -1.993 173.810 175.800 0.005 0.000 1.061 167 F CA -3.047 54.953 58.000 -0.001 0.000 0.967 167 F CB 0.989 39.984 39.000 -0.007 0.000 1.218 167 F HN 0.129 nan 8.300 nan 0.000 0.480 168 P HA 0.105 nan 4.420 nan 0.000 0.231 168 P C 0.006 177.389 177.300 0.139 0.000 1.811 168 P CA 0.146 63.316 63.100 0.116 0.000 1.051 168 P CB 0.108 31.844 31.700 0.059 0.000 1.951 169 V N 0.004 120.020 119.914 0.171 0.000 2.982 169 V HA 0.127 4.281 4.120 0.057 0.000 0.368 169 V C 1.498 177.732 176.094 0.232 0.000 1.350 169 V CA -0.263 62.157 62.300 0.200 0.000 1.251 169 V CB -0.261 31.687 31.823 0.209 0.000 1.284 169 V HN 0.082 nan 8.190 nan 0.000 0.533 170 L N 2.220 123.571 121.223 0.212 0.000 1.976 170 L HA 0.135 4.510 4.340 0.057 0.000 0.209 170 L C 2.585 179.567 176.870 0.186 0.000 1.071 170 L CA 2.776 57.736 54.840 0.198 0.000 0.746 170 L CB -0.943 41.248 42.059 0.220 0.000 0.890 170 L HN 0.318 nan 8.230 nan 0.000 0.432 171 A N -1.639 121.312 122.820 0.218 0.000 1.933 171 A HA -0.268 4.086 4.320 0.057 0.000 0.218 171 A C 2.304 179.947 177.584 0.098 0.000 1.175 171 A CA 1.809 53.898 52.037 0.088 0.000 0.628 171 A CB -1.213 17.775 19.000 -0.020 0.000 0.814 171 A HN 0.686 nan 8.150 nan 0.000 0.444 172 Y N 0.366 120.692 120.300 0.042 0.000 2.133 172 Y HA -0.187 4.398 4.550 0.059 0.000 0.287 172 Y C 2.539 178.450 175.900 0.020 0.000 1.134 172 Y CA 2.038 60.154 58.100 0.027 0.000 1.133 172 Y CB -0.329 38.156 38.460 0.042 0.000 0.987 172 Y HN 0.242 nan 8.280 nan 0.000 0.502 173 R N -0.451 120.130 120.500 0.135 0.000 2.096 173 R HA -0.237 4.137 4.340 0.057 0.000 0.240 173 R C 2.318 178.581 176.300 -0.061 0.000 1.139 173 R CA 2.322 58.443 56.100 0.035 0.000 0.952 173 R CB -0.418 29.943 30.300 0.102 0.000 0.854 173 R HN 0.437 nan 8.270 nan 0.000 0.436 174 M N 0.111 119.692 119.600 -0.032 0.000 2.117 174 M HA -0.154 4.361 4.480 0.057 0.000 0.262 174 M C 2.561 178.795 176.300 -0.110 0.000 1.065 174 M CA 1.917 57.183 55.300 -0.056 0.000 1.114 174 M CB -0.469 32.112 32.600 -0.030 0.000 1.361 174 M HN 0.224 nan 8.290 nan 0.000 0.408 175 S N 0.517 116.130 115.700 -0.145 0.000 2.370 175 S HA -0.136 4.368 4.470 0.057 0.000 0.226 175 S C 1.965 176.428 174.600 -0.228 0.000 1.033 175 S CA 0.956 59.047 58.200 -0.181 0.000 1.011 175 S CB -0.315 62.766 63.200 -0.198 0.000 0.852 175 S HN 0.299 nan 8.310 nan 0.000 0.457 176 K N 1.945 122.151 120.400 -0.323 0.000 2.097 176 K HA 0.253 4.607 4.320 0.057 0.000 0.205 176 K C 2.552 179.003 176.600 -0.248 0.000 1.050 176 K CA 1.241 57.336 56.287 -0.321 0.000 0.938 176 K CB -1.287 30.973 32.500 -0.400 0.000 0.718 176 K HN 0.509 nan 8.250 nan 0.000 0.442 177 A N 1.561 124.267 122.820 -0.190 0.000 1.883 177 A HA -0.135 4.219 4.320 0.057 0.000 0.217 177 A C 2.427 179.923 177.584 -0.147 0.000 1.186 177 A CA 2.290 54.236 52.037 -0.152 0.000 0.624 177 A CB -0.702 18.241 19.000 -0.094 0.000 0.822 177 A HN 0.292 nan 8.150 nan 0.000 0.444 178 A N -0.639 122.106 122.820 -0.124 0.000 1.902 178 A HA -0.101 4.253 4.320 0.057 0.000 0.217 178 A C 2.088 179.632 177.584 -0.066 0.000 1.181 178 A CA 1.770 53.750 52.037 -0.096 0.000 0.623 178 A CB -0.543 18.401 19.000 -0.093 0.000 0.818 178 A HN 0.530 nan 8.150 nan 0.000 0.443 179 I N 0.175 120.697 120.570 -0.080 0.000 2.546 179 I HA -0.145 4.059 4.170 0.057 0.000 0.255 179 I C 1.611 177.715 176.117 -0.021 0.000 1.163 179 I CA 1.135 62.436 61.300 0.002 0.000 1.457 179 I CB -0.350 37.631 38.000 -0.033 0.000 1.092 179 I HN 0.222 nan 8.210 nan 0.000 0.434 180 N N -0.214 118.391 118.700 -0.159 0.000 2.270 180 N HA -0.169 4.605 4.740 0.057 0.000 0.181 180 N C 1.720 177.115 175.510 -0.192 0.000 1.016 180 N CA 1.157 54.073 53.050 -0.223 0.000 0.870 180 N CB -0.370 37.907 38.487 -0.351 0.000 0.979 180 N HN 0.293 nan 8.380 nan 0.000 0.431 181 M N -0.299 119.200 119.600 -0.169 0.000 2.175 181 M HA 0.003 4.518 4.480 0.057 0.000 0.264 181 M C 1.619 177.887 176.300 -0.054 0.000 1.063 181 M CA 1.148 56.347 55.300 -0.167 0.000 1.119 181 M CB -0.635 31.890 32.600 -0.125 0.000 1.377 181 M HN 0.116 nan 8.290 nan 0.000 0.415 182 F N 0.329 120.200 119.950 -0.131 0.000 2.186 182 F HA 0.133 4.672 4.527 0.020 0.000 0.299 182 F C 1.944 177.703 175.800 -0.068 0.000 1.090 182 F CA 1.616 59.563 58.000 -0.089 0.000 1.307 182 F CB -1.118 37.837 39.000 -0.075 0.000 1.019 182 F HN 0.201 nan 8.300 nan 0.000 0.489 183 G N -0.158 108.484 108.800 -0.264 0.000 2.408 183 G HA2 -0.282 3.712 3.960 0.057 0.000 0.217 183 G HA3 -0.282 3.712 3.960 0.057 0.000 0.217 183 G C 1.728 176.499 174.900 -0.215 0.000 1.150 183 G CA 0.712 45.626 45.100 -0.309 0.000 0.776 183 G HN 0.322 nan 8.290 nan 0.000 0.542 184 R N 0.228 120.623 120.500 -0.175 0.000 2.115 184 R HA 0.051 4.426 4.340 0.057 0.000 0.226 184 R C 2.468 178.686 176.300 -0.137 0.000 1.100 184 R CA 1.832 57.843 56.100 -0.149 0.000 0.980 184 R CB -0.788 29.346 30.300 -0.278 0.000 0.875 184 R HN 0.269 nan 8.270 nan 0.000 0.445 185 T N 0.619 115.082 114.554 -0.152 0.000 2.809 185 T HA -0.026 4.358 4.350 0.057 0.000 0.260 185 T C 1.475 176.097 174.700 -0.130 0.000 1.039 185 T CA 1.015 63.053 62.100 -0.102 0.000 1.141 185 T CB -0.220 68.634 68.868 -0.022 0.000 0.869 185 T HN 0.094 nan 8.240 nan 0.000 0.437 186 L N 1.500 122.557 121.223 -0.276 0.000 2.046 186 L HA 0.047 4.421 4.340 0.057 0.000 0.208 186 L C 2.640 179.415 176.870 -0.158 0.000 1.077 186 L CA 1.678 56.352 54.840 -0.277 0.000 0.747 186 L CB -0.906 40.807 42.059 -0.577 0.000 0.896 186 L HN 0.236 nan 8.230 nan 0.000 0.432 187 A N -1.262 121.470 122.820 -0.146 0.000 1.892 187 A HA -0.200 4.154 4.320 0.057 0.000 0.218 187 A C 2.260 179.819 177.584 -0.042 0.000 1.188 187 A CA 2.301 54.297 52.037 -0.069 0.000 0.631 187 A CB -1.113 17.866 19.000 -0.034 0.000 0.822 187 A HN 0.289 nan 8.150 nan 0.000 0.447 188 V N 0.473 120.360 119.914 -0.045 0.000 2.379 188 V HA -0.194 3.960 4.120 0.057 0.000 0.245 188 V C 2.081 178.161 176.094 -0.023 0.000 1.044 188 V CA 2.126 64.410 62.300 -0.027 0.000 1.036 188 V CB -0.796 31.011 31.823 -0.027 0.000 0.664 188 V HN 0.494 nan 8.190 nan 0.000 0.453 189 D N 0.237 120.618 120.400 -0.031 0.000 2.178 189 D HA -0.072 4.603 4.640 0.057 0.000 0.201 189 D C 1.774 178.065 176.300 -0.013 0.000 0.980 189 D CA 1.186 55.176 54.000 -0.017 0.000 0.842 189 D CB -0.009 40.786 40.800 -0.009 0.000 0.948 189 D HN 0.359 nan 8.370 nan 0.000 0.472 190 L N 0.381 121.590 121.223 -0.023 0.000 2.628 190 L HA 0.131 4.505 4.340 0.057 0.000 0.229 190 L C 2.095 178.959 176.870 -0.009 0.000 1.137 190 L CA -0.141 54.690 54.840 -0.015 0.000 0.909 190 L CB 0.085 42.131 42.059 -0.023 0.000 1.137 190 L HN -0.083 nan 8.230 nan 0.000 0.470 191 K N 1.151 121.546 120.400 -0.009 0.000 2.032 191 K HA -0.263 4.091 4.320 0.057 0.000 0.218 191 K C 1.275 177.875 176.600 0.001 0.000 1.054 191 K CA 2.319 58.605 56.287 -0.002 0.000 0.941 191 K CB 0.018 32.517 32.500 -0.001 0.000 0.720 191 K HN 0.277 nan 8.250 nan 0.000 0.449 192 D N 0.515 120.916 120.400 0.001 0.000 2.348 192 D HA -0.097 4.578 4.640 0.057 0.000 0.216 192 D C 0.776 177.078 176.300 0.002 0.000 0.970 192 D CA 0.785 54.786 54.000 0.002 0.000 0.889 192 D CB -0.004 40.797 40.800 0.002 0.000 0.912 192 D HN 0.366 nan 8.370 nan 0.000 0.524 193 D N 0.418 120.819 120.400 0.002 0.000 2.339 193 D HA -0.010 4.665 4.640 0.057 0.000 0.217 193 D C -0.075 176.227 176.300 0.004 0.000 1.050 193 D CA -0.005 53.997 54.000 0.002 0.000 0.856 193 D CB -0.009 40.792 40.800 0.002 0.000 0.922 193 D HN 0.170 nan 8.370 nan 0.000 0.518 194 N N 0.199 118.902 118.700 0.004 0.000 2.727 194 N HA -0.183 4.591 4.740 0.057 0.000 0.249 194 N C -0.622 174.893 175.510 0.008 0.000 1.048 194 N CA 0.190 53.244 53.050 0.007 0.000 0.714 194 N CB -0.975 37.517 38.487 0.008 0.000 0.959 194 N HN 0.091 nan 8.380 nan 0.000 0.544 195 V N 0.529 120.446 119.914 0.004 0.000 2.409 195 V HA 0.606 4.760 4.120 0.057 0.000 0.291 195 V C -0.190 175.905 176.094 0.002 0.000 1.020 195 V CA -1.088 61.213 62.300 0.003 0.000 0.848 195 V CB 1.479 33.301 31.823 -0.001 0.000 0.990 195 V HN 0.236 nan 8.190 nan 0.000 0.430 196 L N 7.677 128.906 121.223 0.010 0.000 2.380 196 L HA 0.655 5.029 4.340 0.057 0.000 0.273 196 L C -0.324 176.551 176.870 0.010 0.000 1.138 196 L CA 0.629 55.482 54.840 0.021 0.000 0.832 196 L CB 1.517 43.597 42.059 0.036 0.000 1.124 196 L HN 0.756 nan 8.230 nan 0.000 0.454 197 V N 6.364 126.288 119.914 0.016 0.000 2.638 197 V HA 0.857 5.011 4.120 0.057 0.000 0.306 197 V C -1.283 174.846 176.094 0.059 0.000 1.052 197 V CA -0.258 62.041 62.300 -0.001 0.000 0.885 197 V CB 1.952 33.725 31.823 -0.083 0.000 0.999 197 V HN 0.650 nan 8.190 nan 0.000 0.424 198 V N 5.405 125.374 119.914 0.092 0.000 3.087 198 V HA 0.583 4.737 4.120 0.057 0.000 0.306 198 V C -0.510 175.700 176.094 0.194 0.000 1.187 198 V CA -0.819 61.584 62.300 0.172 0.000 0.999 198 V CB 2.533 34.481 31.823 0.209 0.000 1.049 198 V HN 0.990 nan 8.190 nan 0.000 0.431 199 N N 1.532 120.356 118.700 0.207 0.000 2.314 199 N HA 0.751 5.525 4.740 0.057 0.000 0.304 199 N C -1.788 173.941 175.510 0.364 0.000 1.073 199 N CA -0.411 52.818 53.050 0.299 0.000 0.822 199 N CB 2.381 40.979 38.487 0.184 0.000 1.280 199 N HN 0.431 nan 8.380 nan 0.000 0.489 200 F N 0.298 120.551 119.950 0.504 0.000 2.593 200 F HA 0.425 4.984 4.527 0.052 0.000 0.320 200 F C 0.052 176.153 175.800 0.502 0.000 1.060 200 F CA -0.926 57.373 58.000 0.498 0.000 0.940 200 F CB 1.359 40.605 39.000 0.410 0.000 1.268 200 F HN 0.331 nan 8.300 nan 0.000 0.475 201 C N 5.591 125.271 119.300 0.634 0.000 2.264 201 C HA 0.441 4.935 4.460 0.057 0.000 0.324 201 C C -1.026 174.191 174.990 0.379 0.000 1.267 201 C CA -2.169 57.139 59.018 0.484 0.000 1.618 201 C CB 0.422 28.425 27.740 0.437 0.000 2.278 201 C HN 0.667 nan 8.230 nan 0.000 0.499 202 P HA 0.121 nan 4.420 nan 0.000 0.223 202 P C 0.697 178.093 177.300 0.159 0.000 1.144 202 P CA 1.953 65.171 63.100 0.197 0.000 0.783 202 P CB -0.014 31.780 31.700 0.157 0.000 0.771 220 Q N 1.271 121.055 119.800 -0.026 0.000 2.378 220 Q HA 0.126 4.501 4.340 0.057 0.000 0.205 220 Q C 1.733 177.708 176.000 -0.042 0.000 0.954 220 Q CA 1.772 57.556 55.803 -0.032 0.000 0.901 220 Q CB 0.039 28.765 28.738 -0.021 0.000 0.981 220 Q HN 0.209 nan 8.270 nan 0.000 0.483 221 S N 1.871 117.550 115.700 -0.036 0.000 2.317 221 S HA -0.133 4.371 4.470 0.057 0.000 0.212 221 S C 2.053 176.598 174.600 -0.090 0.000 1.030 221 S CA 2.094 60.270 58.200 -0.041 0.000 0.970 221 S CB -0.702 62.493 63.200 -0.009 0.000 0.928 221 S HN 0.677 nan 8.310 nan 0.000 0.451 222 T N 0.563 115.067 114.554 -0.084 0.000 2.778 222 T HA -0.046 4.338 4.350 0.057 0.000 0.269 222 T C 1.860 176.449 174.700 -0.184 0.000 1.050 222 T CA 1.610 63.632 62.100 -0.129 0.000 1.137 222 T CB -0.979 67.846 68.868 -0.072 0.000 0.860 222 T HN 0.503 nan 8.240 nan 0.000 0.468 223 A N 1.319 124.059 122.820 -0.133 0.000 1.930 223 A HA -0.009 4.345 4.320 0.057 0.000 0.217 223 A C 2.312 179.789 177.584 -0.178 0.000 1.175 223 A CA 1.562 53.519 52.037 -0.134 0.000 0.627 223 A CB -0.674 18.275 19.000 -0.085 0.000 0.815 223 A HN 0.650 nan 8.150 nan 0.000 0.443 224 E N -0.452 119.645 120.200 -0.171 0.000 2.158 224 E HA -0.044 4.340 4.350 0.057 0.000 0.191 224 E C 1.879 178.290 176.600 -0.315 0.000 0.982 224 E CA 0.403 56.695 56.400 -0.180 0.000 0.823 224 E CB -0.112 29.522 29.700 -0.109 0.000 0.766 224 E HN 0.637 nan 8.360 nan 0.000 0.468 225 L N 0.814 121.762 121.223 -0.457 0.000 1.994 225 L HA -0.222 4.153 4.340 0.057 0.000 0.208 225 L C 2.372 178.414 176.870 -1.381 0.000 1.071 225 L CA 0.682 54.970 54.840 -0.920 0.000 0.745 225 L CB -0.376 41.140 42.059 -0.905 0.000 0.892 225 L HN 0.244 nan 8.230 nan 0.000 0.431 226 I N 0.124 120.106 120.570 -0.979 0.000 2.151 226 I HA -0.330 3.874 4.170 0.057 0.000 0.243 226 I C 2.878 178.766 176.117 -0.381 0.000 1.080 226 I CA 2.096 62.989 61.300 -0.680 0.000 1.339 226 I CB -1.481 36.339 38.000 -0.300 0.000 1.039 226 I HN 0.419 nan 8.210 nan 0.000 0.409 227 S N 0.435 115.965 115.700 -0.284 0.000 2.370 227 S HA -0.179 4.325 4.470 0.057 0.000 0.226 227 S C 2.185 176.707 174.600 -0.130 0.000 1.033 227 S CA 1.701 59.809 58.200 -0.154 0.000 1.011 227 S CB -0.798 62.329 63.200 -0.122 0.000 0.852 227 S HN 0.383 nan 8.310 nan 0.000 0.457 228 S N 1.603 117.182 115.700 -0.201 0.000 2.359 228 S HA 0.013 4.517 4.470 0.057 0.000 0.224 228 S C 1.516 176.150 174.600 0.057 0.000 1.035 228 S CA 1.337 59.483 58.200 -0.090 0.000 1.018 228 S CB -0.672 62.490 63.200 -0.063 0.000 0.876 228 S HN 0.531 nan 8.310 nan 0.000 0.448 229 F N 2.218 122.073 119.950 -0.159 0.000 2.192 229 F HA -0.093 4.474 4.527 0.066 0.000 0.301 229 F C 1.986 177.754 175.800 -0.053 0.000 1.079 229 F CA 0.649 58.588 58.000 -0.102 0.000 1.303 229 F CB -1.524 37.401 39.000 -0.124 0.000 1.024 229 F HN 0.190 nan 8.300 nan 0.000 0.494 230 N N -0.165 118.611 118.700 0.127 0.000 2.515 230 N HA -0.069 4.705 4.740 0.057 0.000 0.185 230 N C 1.274 176.813 175.510 0.048 0.000 1.109 230 N CA 0.568 53.660 53.050 0.070 0.000 0.903 230 N CB -0.136 38.370 38.487 0.032 0.000 0.969 230 N HN 0.285 nan 8.380 nan 0.000 0.450 231 K N -0.409 120.011 120.400 0.033 0.000 2.355 231 K HA 0.219 4.573 4.320 0.057 0.000 0.198 231 K C -0.160 176.470 176.600 0.049 0.000 1.039 231 K CA -0.143 56.161 56.287 0.030 0.000 1.075 231 K CB 0.731 33.230 32.500 -0.001 0.000 0.870 231 K HN 0.074 nan 8.250 nan 0.000 0.540 232 L N 3.424 124.651 121.223 0.007 0.000 2.540 232 L HA -0.062 4.312 4.340 0.057 0.000 0.276 232 L C 0.067 177.071 176.870 0.223 0.000 1.212 232 L CA 0.349 55.218 54.840 0.049 0.000 0.893 232 L CB -0.100 41.981 42.059 0.038 0.000 1.138 232 L HN 0.292 nan 8.230 nan 0.000 0.491 233 D N 0.782 121.438 120.400 0.427 0.000 2.798 233 D HA 0.165 4.839 4.640 0.057 0.000 0.308 233 D C 0.357 176.721 176.300 0.108 0.000 1.187 233 D CA -0.750 53.356 54.000 0.175 0.000 1.033 233 D CB 0.378 41.233 40.800 0.090 0.000 1.445 233 D HN 0.193 nan 8.370 nan 0.000 0.550 234 N N -0.576 118.148 118.700 0.040 0.000 2.192 234 N HA -0.179 4.595 4.740 0.057 0.000 0.188 234 N C 1.523 177.031 175.510 -0.002 0.000 1.013 234 N CA 1.997 55.062 53.050 0.024 0.000 0.863 234 N CB -0.310 38.183 38.487 0.010 0.000 0.990 234 N HN 0.513 nan 8.380 nan 0.000 0.430 235 S N -0.712 114.929 115.700 -0.099 0.000 2.555 235 S HA -0.056 4.448 4.470 0.057 0.000 0.230 235 S C 1.140 175.649 174.600 -0.151 0.000 0.978 235 S CA 0.529 58.632 58.200 -0.162 0.000 0.934 235 S CB -0.264 62.778 63.200 -0.264 0.000 0.766 235 S HN 0.389 nan 8.310 nan 0.000 0.533 236 H N 0.295 119.427 119.070 0.103 0.000 2.654 236 H HA 0.329 4.919 4.556 0.056 0.000 0.264 236 H C 0.481 175.971 175.328 0.269 0.000 0.954 236 H CA -0.196 55.969 56.048 0.195 0.000 1.199 236 H CB -0.508 29.196 29.762 -0.097 0.000 1.446 236 H HN 0.390 nan 8.280 nan 0.000 0.516 237 N N 0.858 119.703 118.700 0.241 0.000 2.353 237 N HA -0.045 4.730 4.740 0.057 0.000 0.248 237 N C 1.289 176.901 175.510 0.169 0.000 1.240 237 N CA 1.538 54.692 53.050 0.172 0.000 0.862 237 N CB 0.272 38.817 38.487 0.096 0.000 1.086 237 N HN 0.554 nan 8.380 nan 0.000 0.453 238 G N 1.637 110.516 108.800 0.132 0.000 2.187 238 G HA2 -0.296 3.698 3.960 0.057 0.000 0.261 238 G HA3 -0.296 3.698 3.960 0.057 0.000 0.261 238 G C 0.161 175.182 174.900 0.201 0.000 1.000 238 G CA 0.688 45.855 45.100 0.112 0.000 0.718 238 G HN 0.680 nan 8.290 nan 0.000 0.519 239 R N -1.452 119.178 120.500 0.217 0.000 2.923 239 R HA 0.745 5.119 4.340 0.057 0.000 0.252 239 R C -1.204 175.068 176.300 -0.046 0.000 1.130 239 R CA -0.956 55.175 56.100 0.051 0.000 1.043 239 R CB 1.158 31.301 30.300 -0.262 0.000 1.205 239 R HN 0.244 nan 8.270 nan 0.000 0.495 240 F N 1.878 121.446 119.950 -0.637 0.000 2.496 240 F HA 0.493 5.056 4.527 0.059 0.000 0.341 240 F C -1.679 173.731 175.800 -0.651 0.000 1.134 240 F CA -1.466 56.276 58.000 -0.430 0.000 0.968 240 F CB 0.524 39.446 39.000 -0.129 0.000 1.205 240 F HN 0.333 nan 8.300 nan 0.000 0.436 241 F N 4.510 124.231 119.950 -0.382 0.000 2.639 241 F HA 0.642 5.201 4.527 0.054 0.000 0.339 241 F C 0.227 175.851 175.800 -0.293 0.000 1.071 241 F CA -1.198 56.547 58.000 -0.426 0.000 0.994 241 F CB 1.242 40.000 39.000 -0.403 0.000 1.341 241 F HN 0.238 nan 8.300 nan 0.000 0.498 242 M N 1.015 120.598 119.600 -0.029 0.000 2.245 242 M HA 0.349 4.863 4.480 0.057 0.000 0.292 242 M C 1.529 177.998 176.300 0.281 0.000 1.176 242 M CA -0.505 54.839 55.300 0.074 0.000 1.035 242 M CB 1.206 33.725 32.600 -0.135 0.000 1.440 242 M HN 0.679 nan 8.290 nan 0.000 0.494 243 R N 0.961 121.617 120.500 0.260 0.000 2.200 243 R HA -0.151 4.223 4.340 0.057 0.000 0.234 243 R C 0.822 177.192 176.300 0.117 0.000 1.127 243 R CA 1.862 58.090 56.100 0.212 0.000 0.989 243 R CB -0.804 29.541 30.300 0.075 0.000 0.869 243 R HN 0.762 nan 8.270 nan 0.000 0.459 244 N N 1.552 120.299 118.700 0.077 0.000 2.268 244 N HA -0.009 4.765 4.740 0.057 0.000 0.204 244 N C 0.445 175.976 175.510 0.035 0.000 1.124 244 N CA 0.179 53.246 53.050 0.028 0.000 0.838 244 N CB 0.238 38.725 38.487 -0.000 0.000 0.994 244 N HN 0.391 nan 8.380 nan 0.000 0.489 245 L N -1.278 120.000 121.223 0.092 0.000 4.613 245 L HA -0.216 4.158 4.340 0.057 0.000 0.409 245 L C 0.079 177.007 176.870 0.096 0.000 1.100 245 L CA 0.467 55.325 54.840 0.030 0.000 1.029 245 L CB -1.122 40.882 42.059 -0.092 0.000 2.137 245 L HN 0.339 nan 8.230 nan 0.000 0.713 246 K N 2.728 123.148 120.400 0.034 0.000 2.276 246 K HA 0.339 4.693 4.320 0.057 0.000 0.283 246 K C -2.159 174.377 176.600 -0.106 0.000 1.044 246 K CA -1.351 54.910 56.287 -0.044 0.000 0.944 246 K CB 1.156 33.570 32.500 -0.144 0.000 1.012 246 K HN -0.085 nan 8.250 nan 0.000 0.472 247 P HA 0.090 nan 4.420 nan 0.000 0.282 247 P C -1.183 175.830 177.300 -0.477 0.000 1.249 247 P CA -0.217 62.693 63.100 -0.317 0.000 0.806 247 P CB 0.611 32.178 31.700 -0.220 0.000 0.984 248 Y N 0.126 120.091 120.300 -0.558 0.000 2.458 248 Y HA 0.231 4.815 4.550 0.057 0.000 0.322 248 Y C 1.996 177.635 175.900 -0.436 0.000 1.259 248 Y CA -0.048 57.779 58.100 -0.456 0.000 1.302 248 Y CB 1.132 39.223 38.460 -0.615 0.000 1.314 248 Y HN 0.426 nan 8.280 nan 0.000 0.509 249 E N 0.620 120.797 120.200 -0.038 0.000 2.452 249 E HA 0.156 4.540 4.350 0.057 0.000 0.197 249 E C -1.109 175.478 176.600 -0.022 0.000 1.022 249 E CA 0.186 56.519 56.400 -0.111 0.000 0.890 249 E CB 0.326 30.032 29.700 0.009 0.000 0.918 249 E HN 0.480 nan 8.360 nan 0.000 0.496 250 F N 0.000 120.050 119.950 0.167 0.000 2.286 250 F HA 0.000 4.561 4.527 0.057 0.000 0.279 250 F CA 0.000 58.059 58.000 0.098 0.000 1.383 250 F CB 0.000 39.023 39.000 0.038 0.000 1.145 250 F HN 0.000 nan 8.300 nan 0.000 0.574