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 3fks_1_P DATA FIRST_RESID 1 DATA SEQUENCE ATLKEVEMRL KSIKNIEKIT KTMKIVASTR LSKAEKAKXS AKKMDEAEQL DATA SEQUENCE FYKNAEXXXX XXXXXXXXXX XXXIVAITSD KGLCGSIHSQ LAKAVRRXXX DATA SEQUENCE XXXXXXIVTI GDKIKMQLLR THPNNIKLSI NGIGKDXXTF QESALIADKL DATA SEQUENCE LSVMKAGTYP XISIFYNDPV SSLSFEPSEK PIFNAKTIEQ SPSFXXXXXX DATA SEQUENCE XXXXXPRDLF EYTLANQMLT AMAQGYAAEI SARRNAMDNA SKNAGDMINR DATA SEQUENCE YSILYNRTRQ AVITNELVDI ITGASS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 T N 1.087 115.650 114.554 0.015 0.000 2.883 2 T HA 0.561 4.911 4.350 0.000 0.000 0.296 2 T C 1.150 175.854 174.700 0.007 0.000 1.117 2 T CA -0.216 61.887 62.100 0.005 0.000 1.006 2 T CB 0.527 69.401 68.868 0.010 0.000 1.191 2 T HN 1.023 nan 8.240 nan 0.000 0.508 3 L N 1.606 122.824 121.223 -0.008 0.000 2.179 3 L HA -0.154 4.186 4.340 0.000 0.000 0.246 3 L C 2.466 179.352 176.870 0.027 0.000 1.120 3 L CA 2.700 57.532 54.840 -0.013 0.000 0.846 3 L CB -0.747 41.310 42.059 -0.004 0.000 0.958 3 L HN 0.808 nan 8.230 nan 0.000 0.444 4 K N -1.011 119.420 120.400 0.053 0.000 2.352 4 K HA -0.011 4.309 4.320 0.000 0.000 0.194 4 K C 1.804 178.462 176.600 0.096 0.000 1.038 4 K CA 0.545 56.886 56.287 0.090 0.000 1.023 4 K CB 0.124 32.663 32.500 0.065 0.000 0.840 4 K HN 0.356 nan 8.250 nan 0.000 0.519 5 E N -0.239 120.006 120.200 0.075 0.000 2.463 5 E HA -0.103 4.247 4.350 0.000 0.000 0.201 5 E C 0.600 177.270 176.600 0.118 0.000 1.045 5 E CA 0.865 57.312 56.400 0.077 0.000 0.872 5 E CB 0.240 29.974 29.700 0.058 0.000 0.797 5 E HN 0.136 nan 8.360 nan 0.000 0.538 6 V N -0.020 119.989 119.914 0.157 0.000 3.263 6 V HA -0.022 4.098 4.120 0.000 0.000 0.248 6 V C 2.052 178.310 176.094 0.273 0.000 1.145 6 V CA 1.093 63.536 62.300 0.238 0.000 1.107 6 V CB 0.204 32.169 31.823 0.238 0.000 0.797 6 V HN 0.246 nan 8.190 nan 0.000 0.467 7 E N 0.128 120.481 120.200 0.256 0.000 2.112 7 E HA -0.189 4.161 4.350 0.000 0.000 0.190 7 E C 2.106 178.731 176.600 0.041 0.000 0.979 7 E CA 1.011 57.486 56.400 0.125 0.000 0.814 7 E CB 0.016 29.817 29.700 0.168 0.000 0.762 7 E HN 0.415 nan 8.360 nan 0.000 0.460 8 M N 0.347 119.982 119.600 0.058 0.000 2.200 8 M HA -0.008 4.472 4.480 0.000 0.000 0.265 8 M C 2.091 178.393 176.300 0.004 0.000 1.066 8 M CA 1.199 56.512 55.300 0.023 0.000 1.127 8 M CB 0.113 32.730 32.600 0.028 0.000 1.379 8 M HN -0.106 nan 8.290 nan 0.000 0.420 9 R N -0.258 120.259 120.500 0.029 0.000 2.153 9 R HA -0.004 4.336 4.340 0.000 0.000 0.218 9 R C 1.788 178.028 176.300 -0.100 0.000 1.072 9 R CA 1.014 57.104 56.100 -0.017 0.000 0.990 9 R CB -0.697 29.645 30.300 0.069 0.000 0.889 9 R HN 0.437 nan 8.270 nan 0.000 0.452 10 L N 0.550 121.761 121.223 -0.020 0.000 2.023 10 L HA 0.034 4.374 4.340 0.000 0.000 0.205 10 L C 1.997 178.812 176.870 -0.093 0.000 1.073 10 L CA 1.892 56.700 54.840 -0.053 0.000 0.745 10 L CB -0.517 41.534 42.059 -0.013 0.000 0.900 10 L HN 0.102 nan 8.230 nan 0.000 0.435 11 K N -1.030 119.325 120.400 -0.076 0.000 2.280 11 K HA -0.159 4.161 4.320 0.000 0.000 0.202 11 K C 2.314 178.872 176.600 -0.070 0.000 1.047 11 K CA 1.118 57.362 56.287 -0.071 0.000 0.942 11 K CB -0.163 32.303 32.500 -0.057 0.000 0.739 11 K HN 0.484 nan 8.250 nan 0.000 0.457 12 S N 0.764 116.416 115.700 -0.079 0.000 2.356 12 S HA -0.121 4.349 4.470 0.000 0.000 0.223 12 S C 1.796 176.335 174.600 -0.102 0.000 1.032 12 S CA 1.297 59.447 58.200 -0.083 0.000 1.005 12 S CB -0.232 62.913 63.200 -0.091 0.000 0.867 12 S HN 0.357 nan 8.310 nan 0.000 0.449 13 I N 1.053 121.536 120.570 -0.145 0.000 2.493 13 I HA -0.118 4.052 4.170 0.000 0.000 0.254 13 I C 2.517 178.579 176.117 -0.092 0.000 1.160 13 I CA 0.774 61.987 61.300 -0.145 0.000 1.445 13 I CB -0.313 37.557 38.000 -0.216 0.000 1.086 13 I HN 0.204 nan 8.210 nan 0.000 0.433 14 K N 1.101 121.453 120.400 -0.081 0.000 2.002 14 K HA -0.144 4.176 4.320 0.000 0.000 0.209 14 K C 1.824 178.395 176.600 -0.048 0.000 1.048 14 K CA 1.464 57.716 56.287 -0.059 0.000 0.930 14 K CB -0.713 31.752 32.500 -0.058 0.000 0.714 14 K HN 0.305 nan 8.250 nan 0.000 0.438 15 N N 1.254 119.925 118.700 -0.049 0.000 2.104 15 N HA -0.108 4.632 4.740 0.000 0.000 0.190 15 N C 1.988 177.476 175.510 -0.037 0.000 1.024 15 N CA 0.926 53.953 53.050 -0.039 0.000 0.853 15 N CB -0.396 38.068 38.487 -0.037 0.000 1.008 15 N HN 0.195 nan 8.380 nan 0.000 0.424 16 I N 1.058 121.601 120.570 -0.045 0.000 2.208 16 I HA -0.223 3.947 4.170 0.000 0.000 0.245 16 I C 2.340 178.437 176.117 -0.033 0.000 1.097 16 I CA 1.147 62.423 61.300 -0.041 0.000 1.363 16 I CB -0.232 37.737 38.000 -0.051 0.000 1.051 16 I HN 0.259 nan 8.210 nan 0.000 0.413 17 E N 0.974 121.154 120.200 -0.034 0.000 2.204 17 E HA -0.266 4.085 4.350 0.000 0.000 0.194 17 E C 2.002 178.590 176.600 -0.020 0.000 0.989 17 E CA 1.135 57.520 56.400 -0.025 0.000 0.824 17 E CB 0.229 29.915 29.700 -0.024 0.000 0.756 17 E HN 0.228 nan 8.360 nan 0.000 0.477 18 K N 0.860 121.246 120.400 -0.023 0.000 1.995 18 K HA -0.105 4.215 4.320 0.000 0.000 0.207 18 K C 2.091 178.681 176.600 -0.017 0.000 1.041 18 K CA 1.333 57.609 56.287 -0.019 0.000 0.942 18 K CB -0.390 32.097 32.500 -0.021 0.000 0.731 18 K HN 0.178 nan 8.250 nan 0.000 0.439 19 I N -0.019 120.540 120.570 -0.019 0.000 2.850 19 I HA -0.114 4.056 4.170 0.000 0.000 0.266 19 I C 1.549 177.658 176.117 -0.014 0.000 1.257 19 I CA 1.778 63.068 61.300 -0.016 0.000 1.465 19 I CB -1.098 36.891 38.000 -0.018 0.000 1.091 19 I HN 0.239 nan 8.210 nan 0.000 0.467 20 T N -1.879 112.666 114.554 -0.015 0.000 2.976 20 T HA -0.001 4.349 4.350 0.000 0.000 0.257 20 T C 1.835 176.530 174.700 -0.009 0.000 1.051 20 T CA 0.778 62.871 62.100 -0.011 0.000 1.141 20 T CB -0.393 68.468 68.868 -0.012 0.000 0.881 20 T HN 0.461 nan 8.240 nan 0.000 0.461 21 K N 0.917 121.311 120.400 -0.009 0.000 2.211 21 K HA -0.057 4.263 4.320 0.000 0.000 0.203 21 K C 2.060 178.656 176.600 -0.007 0.000 1.050 21 K CA 1.213 57.496 56.287 -0.007 0.000 0.945 21 K CB -0.300 32.195 32.500 -0.008 0.000 0.732 21 K HN 0.303 nan 8.250 nan 0.000 0.451 22 T N 1.006 115.555 114.554 -0.008 0.000 2.812 22 T HA -0.001 4.349 4.350 0.000 0.000 0.264 22 T C 1.452 176.148 174.700 -0.007 0.000 1.042 22 T CA 0.974 63.069 62.100 -0.008 0.000 1.140 22 T CB 0.023 68.885 68.868 -0.009 0.000 0.870 22 T HN 0.229 nan 8.240 nan 0.000 0.445 23 M N 0.871 120.467 119.600 -0.007 0.000 2.633 23 M HA 0.141 4.621 4.480 0.000 0.000 0.226 23 M C 1.971 178.268 176.300 -0.004 0.000 1.137 23 M CA 0.615 55.911 55.300 -0.006 0.000 1.020 23 M CB -0.091 32.505 32.600 -0.007 0.000 1.675 23 M HN 0.105 nan 8.290 nan 0.000 0.500 24 K N 0.763 121.160 120.400 -0.004 0.000 2.276 24 K HA 0.034 4.354 4.320 0.000 0.000 0.198 24 K C 1.471 178.070 176.600 -0.002 0.000 1.052 24 K CA 0.569 56.855 56.287 -0.002 0.000 0.984 24 K CB 0.460 32.959 32.500 -0.001 0.000 0.836 24 K HN 0.140 nan 8.250 nan 0.000 0.490 25 I N 0.686 121.255 120.570 -0.003 0.000 2.296 25 I HA -0.160 4.010 4.170 0.000 0.000 0.242 25 I C 1.891 178.006 176.117 -0.003 0.000 1.087 25 I CA 0.735 62.034 61.300 -0.003 0.000 1.393 25 I CB -0.173 37.825 38.000 -0.003 0.000 1.093 25 I HN -0.161 nan 8.210 nan 0.000 0.421 26 V N 1.142 121.054 119.914 -0.004 0.000 2.982 26 V HA -0.263 3.857 4.120 0.000 0.000 0.265 26 V C 2.410 178.501 176.094 -0.005 0.000 1.122 26 V CA 1.602 63.899 62.300 -0.005 0.000 1.143 26 V CB -1.580 30.240 31.823 -0.006 0.000 0.726 26 V HN 0.465 nan 8.190 nan 0.000 0.507 27 A N -0.638 122.179 122.820 -0.004 0.000 1.861 27 A HA -0.065 4.255 4.320 0.000 0.000 0.212 27 A C 2.314 179.896 177.584 -0.003 0.000 1.199 27 A CA 1.387 53.421 52.037 -0.004 0.000 0.613 27 A CB -0.486 18.512 19.000 -0.004 0.000 0.846 27 A HN 0.454 nan 8.150 nan 0.000 0.446 28 S N -0.365 115.334 115.700 -0.002 0.000 2.603 28 S HA -0.051 4.419 4.470 0.000 0.000 0.229 28 S C 1.712 176.311 174.600 -0.001 0.000 0.972 28 S CA 1.123 59.322 58.200 -0.001 0.000 0.935 28 S CB -0.409 62.791 63.200 0.000 0.000 0.769 28 S HN 0.687 nan 8.310 nan 0.000 0.536 29 T N 1.494 116.047 114.554 -0.003 0.000 2.951 29 T HA 0.039 4.389 4.350 0.000 0.000 0.268 29 T C 1.178 175.876 174.700 -0.003 0.000 1.073 29 T CA 0.721 62.819 62.100 -0.003 0.000 1.134 29 T CB -0.025 68.841 68.868 -0.004 0.000 0.884 29 T HN 0.331 nan 8.240 nan 0.000 0.479 30 R N 0.687 121.185 120.500 -0.004 0.000 2.791 30 R HA 0.380 4.720 4.340 0.000 0.000 0.357 30 R C 1.398 177.695 176.300 -0.004 0.000 1.173 30 R CA -0.201 55.897 56.100 -0.005 0.000 1.060 30 R CB 0.118 30.414 30.300 -0.007 0.000 1.406 30 R HN 0.347 nan 8.270 nan 0.000 0.580 31 L N -0.532 120.689 121.223 -0.002 0.000 2.034 31 L HA -0.021 4.319 4.340 0.000 0.000 0.203 31 L C 2.071 178.942 176.870 0.001 0.000 1.074 31 L CA 1.528 56.368 54.840 0.000 0.000 0.748 31 L CB -0.061 41.999 42.059 0.002 0.000 0.905 31 L HN 0.189 nan 8.230 nan 0.000 0.439 32 S N -1.014 114.687 115.700 0.001 0.000 2.470 32 S HA -0.099 4.371 4.470 0.000 0.000 0.222 32 S C 1.931 176.530 174.600 -0.001 0.000 1.024 32 S CA 0.600 58.800 58.200 0.001 0.000 0.931 32 S CB -0.012 63.189 63.200 0.001 0.000 0.791 32 S HN 0.301 nan 8.310 nan 0.000 0.513 33 K N 1.882 122.280 120.400 -0.002 0.000 2.113 33 K HA 0.077 4.397 4.320 0.000 0.000 0.208 33 K C 1.640 178.237 176.600 -0.005 0.000 1.047 33 K CA 1.696 57.981 56.287 -0.004 0.000 0.928 33 K CB -0.623 31.874 32.500 -0.005 0.000 0.716 33 K HN 0.390 nan 8.250 nan 0.000 0.446 34 A N -0.342 122.475 122.820 -0.005 0.000 2.220 34 A HA 0.095 4.415 4.320 0.000 0.000 0.211 34 A C 1.523 179.105 177.584 -0.003 0.000 1.176 34 A CA 0.338 52.371 52.037 -0.006 0.000 0.834 34 A CB -0.094 18.901 19.000 -0.008 0.000 0.868 34 A HN 0.348 nan 8.150 nan 0.000 0.488 35 E N -0.014 120.185 120.200 -0.000 0.000 2.427 35 E HA -0.061 4.290 4.350 0.000 0.000 0.196 35 E C 1.417 178.018 176.600 0.001 0.000 1.028 35 E CA 0.535 56.937 56.400 0.003 0.000 0.864 35 E CB 0.085 29.789 29.700 0.005 0.000 0.813 35 E HN 0.555 nan 8.360 nan 0.000 0.514 36 K N 0.210 120.609 120.400 -0.002 0.000 2.141 36 K HA 0.122 4.442 4.320 0.000 0.000 0.202 36 K C 2.009 178.605 176.600 -0.007 0.000 1.045 36 K CA 0.618 56.903 56.287 -0.003 0.000 0.971 36 K CB 0.148 32.646 32.500 -0.003 0.000 0.795 36 K HN -0.073 nan 8.250 nan 0.000 0.459 37 A N 1.968 124.783 122.820 -0.009 0.000 2.225 37 A HA -0.092 4.228 4.320 0.000 0.000 0.215 37 A C 1.032 178.605 177.584 -0.018 0.000 1.164 37 A CA 0.877 52.906 52.037 -0.014 0.000 0.710 37 A CB -0.281 18.710 19.000 -0.015 0.000 0.780 37 A HN 0.133 nan 8.150 nan 0.000 0.473 41 A N 0.382 123.183 122.820 -0.031 0.000 2.131 41 A HA -0.024 4.296 4.320 0.000 0.000 0.220 41 A C 1.891 179.450 177.584 -0.041 0.000 1.158 41 A CA 2.232 54.242 52.037 -0.045 0.000 0.665 41 A CB -0.654 18.304 19.000 -0.070 0.000 0.795 41 A HN 0.683 nan 8.150 nan 0.000 0.460 42 K N -0.164 120.218 120.400 -0.029 0.000 2.020 42 K HA -0.191 4.129 4.320 0.000 0.000 0.212 42 K C 1.976 178.570 176.600 -0.009 0.000 1.050 42 K CA 1.941 58.215 56.287 -0.020 0.000 0.929 42 K CB -0.206 32.289 32.500 -0.008 0.000 0.714 42 K HN 0.476 nan 8.250 nan 0.000 0.443 43 K N 0.370 120.768 120.400 -0.003 0.000 2.155 43 K HA -0.015 4.305 4.320 0.000 0.000 0.203 43 K C 1.977 178.582 176.600 0.009 0.000 1.052 43 K CA 0.765 57.056 56.287 0.006 0.000 0.948 43 K CB 0.010 32.515 32.500 0.008 0.000 0.728 43 K HN 0.149 nan 8.250 nan 0.000 0.448 44 M N 0.852 120.451 119.600 -0.001 0.000 2.619 44 M HA -0.116 4.364 4.480 0.000 0.000 0.251 44 M C 0.789 177.086 176.300 -0.006 0.000 1.106 44 M CA 1.272 56.572 55.300 0.001 0.000 1.086 44 M CB 0.148 32.740 32.600 -0.013 0.000 1.465 44 M HN -0.009 nan 8.290 nan 0.000 0.506 45 D N 0.136 120.528 120.400 -0.015 0.000 2.262 45 D HA -0.086 4.554 4.640 0.000 0.000 0.212 45 D C 1.544 177.857 176.300 0.021 0.000 0.964 45 D CA 1.086 55.072 54.000 -0.023 0.000 0.875 45 D CB 0.202 40.969 40.800 -0.054 0.000 0.996 45 D HN 0.454 nan 8.370 nan 0.000 0.497 46 E N 0.421 120.638 120.200 0.029 0.000 2.077 46 E HA -0.135 4.215 4.350 0.000 0.000 0.193 46 E C 2.101 178.751 176.600 0.083 0.000 0.989 46 E CA 1.028 57.460 56.400 0.054 0.000 0.800 46 E CB -0.146 29.578 29.700 0.040 0.000 0.746 46 E HN 0.309 nan 8.360 nan 0.000 0.452 47 A N 1.376 124.240 122.820 0.074 0.000 1.933 47 A HA -0.194 4.126 4.320 0.000 0.000 0.218 47 A C 2.241 179.908 177.584 0.138 0.000 1.175 47 A CA 1.997 54.089 52.037 0.092 0.000 0.628 47 A CB -0.823 18.219 19.000 0.069 0.000 0.814 47 A HN 0.373 nan 8.150 nan 0.000 0.444 48 E N -1.013 119.269 120.200 0.137 0.000 2.435 48 E HA -0.010 4.340 4.350 0.000 0.000 0.195 48 E C 1.669 178.477 176.600 0.346 0.000 1.029 48 E CA 1.077 57.597 56.400 0.200 0.000 0.865 48 E CB -0.450 29.312 29.700 0.104 0.000 0.833 48 E HN 0.814 nan 8.360 nan 0.000 0.510 49 Q N -1.414 118.549 119.800 0.272 0.000 2.189 49 Q HA 0.267 4.607 4.340 0.000 0.000 0.223 49 Q C 1.593 177.776 176.000 0.305 0.000 0.828 49 Q CA -0.059 55.940 55.803 0.326 0.000 0.967 49 Q CB 0.322 29.138 28.738 0.130 0.000 1.139 49 Q HN 0.403 nan 8.270 nan 0.000 0.497 50 L N 0.188 121.555 121.223 0.240 0.000 2.095 50 L HA 0.031 4.371 4.340 0.000 0.000 0.204 50 L C 1.792 178.761 176.870 0.165 0.000 1.080 50 L CA 1.449 56.387 54.840 0.164 0.000 0.759 50 L CB -0.606 41.523 42.059 0.118 0.000 0.914 50 L HN 0.384 nan 8.230 nan 0.000 0.439 51 F N -0.872 119.113 119.950 0.058 0.000 2.120 51 F HA -0.349 4.178 4.527 0.000 0.000 0.300 51 F C 2.079 177.857 175.800 -0.036 0.000 1.095 51 F CA 1.841 59.826 58.000 -0.026 0.000 1.249 51 F CB -0.539 38.413 39.000 -0.080 0.000 0.995 51 F HN 0.126 nan 8.300 nan 0.000 0.480 52 Y N 0.730 121.158 120.300 0.214 0.000 2.333 52 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 52 Y C 2.542 178.412 175.900 -0.050 0.000 1.144 52 Y CA 1.911 60.068 58.100 0.094 0.000 1.228 52 Y CB -0.538 38.079 38.460 0.262 0.000 0.985 52 Y HN 0.146 nan 8.280 nan 0.000 0.542 53 K N 0.037 120.506 120.400 0.115 0.000 2.155 53 K HA -0.138 4.182 4.320 0.000 0.000 0.203 53 K C 1.612 178.186 176.600 -0.044 0.000 1.052 53 K CA 1.227 57.542 56.287 0.046 0.000 0.948 53 K CB 0.027 32.560 32.500 0.055 0.000 0.728 53 K HN 0.228 nan 8.250 nan 0.000 0.448 54 N N 1.142 119.769 118.700 -0.121 0.000 2.028 54 N HA -0.159 4.581 4.740 0.000 0.000 0.194 54 N C 1.802 177.192 175.510 -0.200 0.000 1.050 54 N CA 1.755 54.705 53.050 -0.167 0.000 0.848 54 N CB -0.618 37.735 38.487 -0.223 0.000 1.038 54 N HN 0.274 nan 8.380 nan 0.000 0.423 55 A N 0.280 122.890 122.820 -0.350 0.000 1.930 55 A HA -0.042 4.278 4.320 0.000 0.000 0.217 55 A C 0.393 177.891 177.584 -0.144 0.000 1.175 55 A CA 0.979 52.854 52.037 -0.270 0.000 0.627 55 A CB -0.317 18.415 19.000 -0.446 0.000 0.815 55 A HN 0.482 nan 8.150 nan 0.000 0.443 75 V N 3.573 123.503 119.914 0.027 0.000 2.628 75 V HA 0.853 4.973 4.120 0.000 0.000 0.306 75 V C -0.015 176.175 176.094 0.159 0.000 1.045 75 V CA -0.558 61.769 62.300 0.046 0.000 0.905 75 V CB 1.795 33.603 31.823 -0.025 0.000 0.997 75 V HN 0.789 nan 8.190 nan 0.000 0.436 76 A N 5.565 128.459 122.820 0.124 0.000 2.319 76 A HA 0.857 5.177 4.320 0.000 0.000 0.310 76 A C -0.886 176.753 177.584 0.092 0.000 1.152 76 A CA -0.447 51.674 52.037 0.140 0.000 0.783 76 A CB 0.641 19.698 19.000 0.095 0.000 1.184 76 A HN 0.610 nan 8.150 nan 0.000 0.474 77 I N 3.685 124.316 120.570 0.102 0.000 2.382 77 I HA 0.539 4.709 4.170 0.000 0.000 0.286 77 I C 0.429 176.564 176.117 0.030 0.000 1.002 77 I CA 0.062 61.400 61.300 0.064 0.000 1.135 77 I CB 0.661 38.705 38.000 0.072 0.000 1.288 77 I HN 0.869 nan 8.210 nan 0.000 0.448 78 T N 1.887 116.452 114.554 0.018 0.000 2.628 78 T HA 0.559 4.909 4.350 0.000 0.000 0.274 78 T C 0.006 174.731 174.700 0.042 0.000 1.154 78 T CA -0.423 61.662 62.100 -0.025 0.000 1.144 78 T CB 1.604 70.436 68.868 -0.061 0.000 1.734 78 T HN 0.515 nan 8.240 nan 0.000 0.449 79 S N -0.459 115.332 115.700 0.151 0.000 2.874 79 S HA 0.645 5.115 4.470 0.000 0.000 0.318 79 S C -0.777 173.923 174.600 0.166 0.000 1.109 79 S CA -0.248 58.040 58.200 0.147 0.000 0.878 79 S CB 1.272 64.541 63.200 0.115 0.000 1.307 79 S HN 0.681 nan 8.310 nan 0.000 0.592 80 D N -0.404 120.033 120.400 0.062 0.000 2.454 80 D HA 0.241 4.881 4.640 0.000 0.000 0.214 80 D C -0.283 175.976 176.300 -0.067 0.000 1.088 80 D CA -0.036 53.953 54.000 -0.018 0.000 0.855 80 D CB 0.157 40.948 40.800 -0.015 0.000 1.025 80 D HN 0.322 nan 8.370 nan 0.000 0.502 81 K N 1.439 121.830 120.400 -0.014 0.000 2.339 81 K HA 0.456 4.776 4.320 0.000 0.000 0.286 81 K C 0.643 177.218 176.600 -0.043 0.000 1.050 81 K CA -0.281 55.993 56.287 -0.022 0.000 0.956 81 K CB 1.549 34.056 32.500 0.010 0.000 0.990 81 K HN 0.045 nan 8.250 nan 0.000 0.475 82 G N 1.163 109.913 108.800 -0.083 0.000 2.574 82 G HA2 0.299 4.259 3.960 0.000 0.000 0.248 82 G HA3 0.299 4.259 3.960 0.000 0.000 0.248 82 G C 0.216 175.111 174.900 -0.008 0.000 1.422 82 G CA -0.734 44.317 45.100 -0.082 0.000 1.051 82 G HN 0.722 nan 8.290 nan 0.000 0.560 83 L N -1.656 119.564 121.223 -0.004 0.000 4.089 83 L HA -0.259 4.082 4.340 0.000 0.000 0.408 83 L C 1.488 178.369 176.870 0.017 0.000 1.184 83 L CA 0.352 55.195 54.840 0.005 0.000 0.947 83 L CB -1.855 40.202 42.059 -0.004 0.000 2.066 83 L HN 0.689 nan 8.230 nan 0.000 0.851 84 C N -3.993 115.330 119.300 0.038 0.000 3.364 84 C HA 0.786 5.246 4.460 0.000 0.000 0.340 84 C C 1.583 176.585 174.990 0.019 0.000 1.336 84 C CA 0.173 59.204 59.018 0.022 0.000 1.778 84 C CB 0.004 27.754 27.740 0.017 0.000 2.398 84 C HN 1.169 nan 8.230 nan 0.000 0.667 85 G N 1.807 110.636 108.800 0.047 0.000 2.408 85 G HA2 -0.038 3.922 3.960 0.000 0.000 0.204 85 G HA3 -0.038 3.922 3.960 0.000 0.000 0.204 85 G C 0.325 175.271 174.900 0.077 0.000 1.186 85 G CA 0.390 45.523 45.100 0.056 0.000 1.139 85 G HN 1.190 nan 8.290 nan 0.000 0.563 86 S N 0.150 115.915 115.700 0.108 0.000 2.859 86 S HA 0.409 4.879 4.470 0.000 0.000 0.245 86 S C 1.629 176.326 174.600 0.162 0.000 1.008 86 S CA 0.606 58.897 58.200 0.150 0.000 1.089 86 S CB 0.128 63.435 63.200 0.179 0.000 0.798 86 S HN 0.741 nan 8.310 nan 0.000 0.477 87 I N 0.503 121.018 120.570 -0.092 0.000 3.419 87 I HA 0.067 4.237 4.170 0.000 0.000 0.286 87 I C 0.973 176.859 176.117 -0.385 0.000 1.268 87 I CA 0.634 61.634 61.300 -0.500 0.000 1.414 87 I CB 0.082 37.618 38.000 -0.774 0.000 1.074 87 I HN 0.403 nan 8.210 nan 0.000 0.457 88 H N -1.420 117.608 119.070 -0.070 0.000 2.622 88 H HA 0.193 4.749 4.556 0.000 0.000 0.269 88 H C 2.108 177.437 175.328 0.000 0.000 0.977 88 H CA 0.334 56.361 56.048 -0.035 0.000 1.179 88 H CB 0.557 30.299 29.762 -0.034 0.000 1.458 88 H HN 0.111 nan 8.280 nan 0.000 0.531 89 S N 0.209 115.981 115.700 0.120 0.000 2.339 89 S HA -0.096 4.374 4.470 0.000 0.000 0.213 89 S C 1.874 176.523 174.600 0.081 0.000 1.033 89 S CA 0.603 58.859 58.200 0.093 0.000 0.950 89 S CB -0.066 63.189 63.200 0.092 0.000 0.893 89 S HN 0.416 nan 8.310 nan 0.000 0.492 90 Q N 0.542 120.421 119.800 0.132 0.000 2.084 90 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 90 Q C 2.258 178.297 176.000 0.066 0.000 0.978 90 Q CA 1.050 56.917 55.803 0.107 0.000 0.844 90 Q CB -0.414 28.424 28.738 0.165 0.000 0.898 90 Q HN 0.279 nan 8.270 nan 0.000 0.426 91 L N 0.817 122.095 121.223 0.091 0.000 2.042 91 L HA -0.132 4.208 4.340 0.000 0.000 0.210 91 L C 2.128 178.966 176.870 -0.054 0.000 1.076 91 L CA 2.103 56.956 54.840 0.021 0.000 0.749 91 L CB -0.716 41.345 42.059 0.002 0.000 0.893 91 L HN 0.131 nan 8.230 nan 0.000 0.432 92 A N -1.564 121.244 122.820 -0.021 0.000 2.168 92 A HA -0.132 4.188 4.320 0.000 0.000 0.215 92 A C 2.266 179.817 177.584 -0.055 0.000 1.152 92 A CA 1.297 53.313 52.037 -0.035 0.000 0.716 92 A CB -0.417 18.592 19.000 0.015 0.000 0.794 92 A HN 0.498 nan 8.150 nan 0.000 0.465 93 K N -0.664 119.706 120.400 -0.050 0.000 2.128 93 K HA 0.157 4.478 4.320 0.000 0.000 0.202 93 K C 2.230 178.767 176.600 -0.105 0.000 1.050 93 K CA 0.741 56.997 56.287 -0.051 0.000 0.966 93 K CB -0.156 32.330 32.500 -0.023 0.000 0.759 93 K HN 0.370 nan 8.250 nan 0.000 0.454 94 A N 1.206 123.942 122.820 -0.141 0.000 2.076 94 A HA -0.119 4.201 4.320 0.000 0.000 0.220 94 A C 2.192 179.511 177.584 -0.443 0.000 1.160 94 A CA 1.330 53.238 52.037 -0.214 0.000 0.653 94 A CB -0.460 18.437 19.000 -0.171 0.000 0.801 94 A HN 0.045 nan 8.150 nan 0.000 0.455 95 V N -0.598 119.030 119.914 -0.477 0.000 2.278 95 V HA -0.121 3.999 4.120 0.000 0.000 0.238 95 V C 3.191 179.118 176.094 -0.278 0.000 1.039 95 V CA 2.172 64.129 62.300 -0.572 0.000 1.017 95 V CB -1.323 30.262 31.823 -0.397 0.000 0.657 95 V HN 0.610 nan 8.190 nan 0.000 0.462 96 R N 0.664 121.101 120.500 -0.105 0.000 2.185 96 R HA -0.148 4.192 4.340 0.000 0.000 0.247 96 R C 1.803 178.125 176.300 0.037 0.000 1.159 96 R CA 1.779 57.928 56.100 0.081 0.000 0.988 96 R CB -0.897 29.514 30.300 0.184 0.000 0.871 96 R HN 0.503 nan 8.270 nan 0.000 0.458 108 V N 3.465 123.392 119.914 0.021 0.000 2.417 108 V HA 0.585 4.705 4.120 0.000 0.000 0.291 108 V C 0.202 176.313 176.094 0.029 0.000 1.024 108 V CA -0.458 61.856 62.300 0.023 0.000 0.861 108 V CB 1.934 33.766 31.823 0.015 0.000 0.985 108 V HN 0.842 nan 8.190 nan 0.000 0.436 109 T N 3.133 117.707 114.554 0.032 0.000 2.824 109 T HA 0.739 5.089 4.350 0.000 0.000 0.280 109 T C -0.518 174.201 174.700 0.032 0.000 0.995 109 T CA -0.546 61.576 62.100 0.038 0.000 1.009 109 T CB 1.412 70.305 68.868 0.042 0.000 0.955 109 T HN 0.381 nan 8.240 nan 0.000 0.452 110 I N 2.522 123.113 120.570 0.035 0.000 2.359 110 I HA 0.607 4.777 4.170 0.000 0.000 0.284 110 I C 0.659 176.800 176.117 0.041 0.000 1.018 110 I CA -0.332 60.985 61.300 0.028 0.000 1.173 110 I CB 0.694 38.704 38.000 0.017 0.000 1.326 110 I HN 1.192 nan 8.210 nan 0.000 0.462 111 G N 4.499 113.323 108.800 0.040 0.000 3.187 111 G HA2 -0.130 3.830 3.960 0.000 0.000 0.682 111 G HA3 -0.130 3.830 3.960 0.000 0.000 0.682 111 G C -0.322 174.606 174.900 0.047 0.000 1.266 111 G CA -0.824 44.310 45.100 0.058 0.000 0.902 111 G HN 0.585 nan 8.290 nan 0.000 0.589 112 D N 0.717 121.128 120.400 0.019 0.000 2.178 112 D HA -0.024 4.616 4.640 0.000 0.000 0.202 112 D C 2.241 178.531 176.300 -0.017 0.000 0.974 112 D CA 0.807 54.806 54.000 -0.002 0.000 0.841 112 D CB 0.219 41.008 40.800 -0.019 0.000 0.953 112 D HN 0.364 nan 8.370 nan 0.000 0.478 113 K N 0.262 120.628 120.400 -0.056 0.000 2.611 113 K HA 0.018 4.338 4.320 0.000 0.000 0.193 113 K C 1.214 177.842 176.600 0.047 0.000 1.026 113 K CA 0.064 56.259 56.287 -0.153 0.000 1.063 113 K CB 0.319 32.417 32.500 -0.669 0.000 0.839 113 K HN 0.232 nan 8.250 nan 0.000 0.505 114 I N -0.158 120.473 120.570 0.102 0.000 3.883 114 I HA -0.011 4.159 4.170 0.000 0.000 0.305 114 I C 1.838 177.988 176.117 0.055 0.000 1.247 114 I CA 0.557 61.920 61.300 0.105 0.000 1.350 114 I CB 0.264 38.328 38.000 0.107 0.000 1.194 114 I HN -0.103 nan 8.210 nan 0.000 0.441 115 K N 0.219 120.643 120.400 0.040 0.000 2.442 115 K HA -0.092 4.228 4.320 0.000 0.000 0.198 115 K C 1.792 178.403 176.600 0.018 0.000 1.042 115 K CA 1.043 57.347 56.287 0.029 0.000 0.958 115 K CB 0.032 32.545 32.500 0.022 0.000 0.766 115 K HN 0.300 nan 8.250 nan 0.000 0.474 116 M N 0.013 119.619 119.600 0.010 0.000 2.098 116 M HA -0.134 4.346 4.480 0.000 0.000 0.262 116 M C 1.856 178.158 176.300 0.003 0.000 1.072 116 M CA 1.563 56.862 55.300 -0.002 0.000 1.133 116 M CB -0.050 32.538 32.600 -0.020 0.000 1.344 116 M HN 0.056 nan 8.290 nan 0.000 0.414 117 Q N 0.183 119.991 119.800 0.014 0.000 2.369 117 Q HA 0.054 4.395 4.340 0.000 0.000 0.206 117 Q C 1.691 177.700 176.000 0.015 0.000 0.963 117 Q CA 0.944 56.753 55.803 0.011 0.000 0.894 117 Q CB -0.074 28.677 28.738 0.022 0.000 0.965 117 Q HN 0.516 nan 8.270 nan 0.000 0.475 118 L N -1.484 119.759 121.223 0.033 0.000 2.286 118 L HA 0.064 4.404 4.340 0.000 0.000 0.203 118 L C 1.857 178.754 176.870 0.045 0.000 1.068 118 L CA 0.241 55.121 54.840 0.067 0.000 0.811 118 L CB -0.315 41.791 42.059 0.077 0.000 0.989 118 L HN 0.179 nan 8.230 nan 0.000 0.467 119 L N 0.129 121.367 121.223 0.026 0.000 2.189 119 L HA -0.233 4.107 4.340 0.000 0.000 0.214 119 L C 2.866 179.733 176.870 -0.005 0.000 1.097 119 L CA 1.363 56.212 54.840 0.016 0.000 0.764 119 L CB -0.232 41.833 42.059 0.009 0.000 0.900 119 L HN 0.273 nan 8.230 nan 0.000 0.436 120 R N -0.895 119.591 120.500 -0.023 0.000 2.052 120 R HA -0.099 4.241 4.340 0.000 0.000 0.224 120 R C 2.295 178.535 176.300 -0.100 0.000 1.165 120 R CA 1.957 58.028 56.100 -0.049 0.000 0.939 120 R CB -0.901 29.370 30.300 -0.048 0.000 0.834 120 R HN 0.407 nan 8.270 nan 0.000 0.435 121 T N -0.960 113.490 114.554 -0.172 0.000 2.857 121 T HA -0.068 4.282 4.350 0.000 0.000 0.266 121 T C 0.845 175.176 174.700 -0.616 0.000 1.048 121 T CA 0.947 62.802 62.100 -0.409 0.000 1.139 121 T CB -0.069 68.483 68.868 -0.526 0.000 0.874 121 T HN 0.302 nan 8.240 nan 0.000 0.455 122 H N 0.901 119.970 119.070 -0.001 0.000 2.511 122 H HA 0.269 4.825 4.556 0.000 0.000 0.228 122 H C -2.024 173.309 175.328 0.008 0.000 1.424 122 H CA -1.863 54.187 56.048 0.005 0.000 1.321 122 H CB 0.845 30.610 29.762 0.004 0.000 1.720 122 H HN 0.272 nan 8.280 nan 0.000 0.512 123 P HA -0.190 nan 4.420 nan 0.000 0.216 123 P C 0.975 178.307 177.300 0.053 0.000 1.154 123 P CA 1.307 64.432 63.100 0.043 0.000 0.865 123 P CB 0.600 32.311 31.700 0.019 0.000 0.789 124 N N -0.962 117.775 118.700 0.062 0.000 2.405 124 N HA -0.024 4.717 4.740 0.000 0.000 0.175 124 N C 1.435 176.982 175.510 0.061 0.000 1.051 124 N CA 0.303 53.385 53.050 0.054 0.000 0.899 124 N CB -0.795 37.720 38.487 0.047 0.000 1.000 124 N HN 0.108 nan 8.380 nan 0.000 0.451 125 N N 1.544 120.291 118.700 0.078 0.000 2.037 125 N HA -0.089 4.651 4.740 0.000 0.000 0.196 125 N C 0.471 176.017 175.510 0.060 0.000 1.034 125 N CA 0.709 53.799 53.050 0.067 0.000 0.861 125 N CB -0.327 38.196 38.487 0.059 0.000 1.039 125 N HN 0.295 nan 8.380 nan 0.000 0.427 126 I N 1.193 121.798 120.570 0.058 0.000 2.668 126 I HA -0.098 4.072 4.170 0.000 0.000 0.285 126 I C 1.491 177.635 176.117 0.046 0.000 1.168 126 I CA 0.344 61.673 61.300 0.049 0.000 1.424 126 I CB 0.668 38.694 38.000 0.045 0.000 1.377 126 I HN 0.168 nan 8.210 nan 0.000 0.560 127 K N 4.895 125.322 120.400 0.046 0.000 2.190 127 K HA 0.212 4.532 4.320 0.000 0.000 0.202 127 K C 0.003 176.624 176.600 0.036 0.000 1.045 127 K CA 0.268 56.581 56.287 0.043 0.000 0.976 127 K CB 0.424 32.955 32.500 0.052 0.000 0.849 127 K HN 0.478 nan 8.250 nan 0.000 0.468 128 L N -0.297 120.946 121.223 0.034 0.000 2.354 128 L HA 0.481 4.821 4.340 0.000 0.000 0.264 128 L C -1.269 175.616 176.870 0.025 0.000 1.008 128 L CA -0.345 54.512 54.840 0.028 0.000 0.819 128 L CB 2.161 44.236 42.059 0.026 0.000 1.339 128 L HN -0.057 nan 8.230 nan 0.000 0.420 129 S N 2.708 118.421 115.700 0.021 0.000 2.536 129 S HA 0.813 5.284 4.470 0.000 0.000 0.287 129 S C -0.991 173.619 174.600 0.016 0.000 1.101 129 S CA -0.520 57.692 58.200 0.020 0.000 0.950 129 S CB 0.985 64.197 63.200 0.019 0.000 1.056 129 S HN 0.451 nan 8.310 nan 0.000 0.481 130 I N 3.856 124.435 120.570 0.015 0.000 2.437 130 I HA 0.487 4.657 4.170 0.000 0.000 0.298 130 I C 0.468 176.592 176.117 0.011 0.000 0.984 130 I CA -0.214 61.093 61.300 0.011 0.000 1.214 130 I CB 1.633 39.638 38.000 0.008 0.000 1.365 130 I HN 0.680 nan 8.210 nan 0.000 0.469 131 N N 2.460 121.164 118.700 0.008 0.000 2.240 131 N HA 0.511 5.251 4.740 0.000 0.000 0.302 131 N C -0.076 175.436 175.510 0.004 0.000 1.106 131 N CA -0.447 52.607 53.050 0.006 0.000 0.778 131 N CB 1.662 40.151 38.487 0.004 0.000 1.431 131 N HN 0.909 nan 8.380 nan 0.000 0.479 132 G N 1.945 110.747 108.800 0.004 0.000 2.370 132 G HA2 -0.220 3.740 3.960 0.000 0.000 0.293 132 G HA3 -0.220 3.740 3.960 0.000 0.000 0.293 132 G C 0.052 174.953 174.900 0.002 0.000 0.992 132 G CA 0.247 45.348 45.100 0.002 0.000 1.247 132 G HN 0.477 nan 8.290 nan 0.000 0.505 133 I N 0.008 120.581 120.570 0.006 0.000 3.673 133 I HA 0.289 4.459 4.170 0.000 0.000 0.281 133 I C 2.282 178.400 176.117 0.003 0.000 1.182 133 I CA 0.891 62.192 61.300 0.002 0.000 1.391 133 I CB -0.220 37.781 38.000 0.001 0.000 1.383 133 I HN 0.343 nan 8.210 nan 0.000 0.456 134 G N 2.632 111.439 108.800 0.012 0.000 3.003 134 G HA2 0.118 4.078 3.960 0.000 0.000 0.266 134 G HA3 0.118 4.078 3.960 0.000 0.000 0.266 134 G C 0.823 175.729 174.900 0.011 0.000 0.755 134 G CA 0.080 45.188 45.100 0.013 0.000 2.061 134 G HN 0.471 nan 8.290 nan 0.000 0.599 135 K N -0.221 120.181 120.400 0.002 0.000 2.509 135 K HA 0.193 4.513 4.320 0.000 0.000 0.205 135 K C -0.320 176.278 176.600 -0.004 0.000 1.336 135 K CA -0.348 55.939 56.287 -0.000 0.000 0.912 135 K CB 0.571 33.070 32.500 -0.002 0.000 1.568 135 K HN 0.177 nan 8.250 nan 0.000 0.475 140 F N 0.968 120.893 119.950 -0.041 0.000 2.202 140 F HA 0.178 4.705 4.527 0.000 0.000 0.301 140 F C 2.637 178.413 175.800 -0.041 0.000 1.082 140 F CA 2.551 60.520 58.000 -0.052 0.000 1.313 140 F CB -1.656 37.315 39.000 -0.047 0.000 1.024 140 F HN 0.994 nan 8.300 nan 0.000 0.495 141 Q N -0.173 119.612 119.800 -0.026 0.000 2.119 141 Q HA -0.177 4.163 4.340 0.000 0.000 0.201 141 Q C 2.000 177.988 176.000 -0.020 0.000 0.972 141 Q CA 1.734 57.527 55.803 -0.017 0.000 0.847 141 Q CB -1.187 27.546 28.738 -0.010 0.000 0.903 141 Q HN 0.854 nan 8.270 nan 0.000 0.433 142 E N 0.604 120.790 120.200 -0.024 0.000 2.017 142 E HA -0.191 4.159 4.350 0.000 0.000 0.193 142 E C 2.389 178.970 176.600 -0.031 0.000 0.997 142 E CA 1.959 58.344 56.400 -0.024 0.000 0.804 142 E CB -0.038 29.647 29.700 -0.024 0.000 0.757 142 E HN 0.758 nan 8.360 nan 0.000 0.448 143 S N 0.637 116.310 115.700 -0.046 0.000 2.400 143 S HA -0.150 4.320 4.470 0.000 0.000 0.232 143 S C 2.185 176.749 174.600 -0.059 0.000 1.025 143 S CA 1.014 59.178 58.200 -0.060 0.000 0.993 143 S CB -0.440 62.708 63.200 -0.087 0.000 0.808 143 S HN 0.417 nan 8.310 nan 0.000 0.478 144 A N 2.457 125.246 122.820 -0.052 0.000 1.883 144 A HA 0.026 4.346 4.320 0.000 0.000 0.217 144 A C 2.333 179.905 177.584 -0.019 0.000 1.186 144 A CA 1.693 53.708 52.037 -0.037 0.000 0.624 144 A CB -0.936 18.051 19.000 -0.021 0.000 0.822 144 A HN 0.552 nan 8.150 nan 0.000 0.444 145 L N -0.272 120.942 121.223 -0.015 0.000 2.056 145 L HA -0.163 4.177 4.340 0.000 0.000 0.207 145 L C 2.442 179.308 176.870 -0.007 0.000 1.078 145 L CA 0.665 55.502 54.840 -0.006 0.000 0.749 145 L CB -0.673 41.383 42.059 -0.005 0.000 0.901 145 L HN 0.305 nan 8.230 nan 0.000 0.433 146 I N 0.862 121.423 120.570 -0.015 0.000 2.099 146 I HA -0.307 3.863 4.170 0.000 0.000 0.239 146 I C 2.921 179.030 176.117 -0.014 0.000 1.066 146 I CA 1.887 63.178 61.300 -0.015 0.000 1.324 146 I CB -1.633 36.352 38.000 -0.025 0.000 1.037 146 I HN 0.210 nan 8.210 nan 0.000 0.401 147 A N 0.339 123.143 122.820 -0.027 0.000 1.908 147 A HA -0.269 4.051 4.320 0.000 0.000 0.218 147 A C 2.182 179.770 177.584 0.005 0.000 1.181 147 A CA 2.055 54.078 52.037 -0.024 0.000 0.627 147 A CB -0.823 18.145 19.000 -0.054 0.000 0.818 147 A HN 0.471 nan 8.150 nan 0.000 0.445 148 D N -0.578 119.827 120.400 0.007 0.000 2.182 148 D HA -0.134 4.506 4.640 0.000 0.000 0.201 148 D C 1.363 177.678 176.300 0.026 0.000 0.986 148 D CA 1.032 55.046 54.000 0.022 0.000 0.847 148 D CB 0.051 40.861 40.800 0.018 0.000 0.942 148 D HN 0.251 nan 8.370 nan 0.000 0.467 149 K N 0.088 120.499 120.400 0.018 0.000 2.379 149 K HA -0.001 4.319 4.320 0.000 0.000 0.194 149 K C 1.747 178.363 176.600 0.026 0.000 1.031 149 K CA -0.109 56.190 56.287 0.021 0.000 1.037 149 K CB 0.205 32.713 32.500 0.015 0.000 0.824 149 K HN 0.182 nan 8.250 nan 0.000 0.516 150 L N 0.686 121.925 121.223 0.026 0.000 2.307 150 L HA 0.069 4.409 4.340 0.000 0.000 0.211 150 L C 2.270 179.176 176.870 0.060 0.000 1.099 150 L CA 0.852 55.713 54.840 0.035 0.000 0.816 150 L CB -0.524 41.546 42.059 0.018 0.000 0.952 150 L HN -0.011 nan 8.230 nan 0.000 0.455 151 L N -2.912 118.350 121.223 0.066 0.000 2.102 151 L HA 0.073 4.413 4.340 0.000 0.000 0.202 151 L C 2.365 179.278 176.870 0.070 0.000 1.076 151 L CA 1.912 56.807 54.840 0.092 0.000 0.761 151 L CB -1.476 40.644 42.059 0.102 0.000 0.921 151 L HN 0.365 nan 8.230 nan 0.000 0.444 152 S N -0.819 114.913 115.700 0.053 0.000 2.354 152 S HA -0.107 4.363 4.470 0.000 0.000 0.200 152 S C 1.881 176.505 174.600 0.039 0.000 1.055 152 S CA 1.150 59.376 58.200 0.042 0.000 1.077 152 S CB -0.449 62.771 63.200 0.034 0.000 0.992 152 S HN 0.438 nan 8.310 nan 0.000 0.423 153 V N 1.524 121.458 119.914 0.034 0.000 3.186 153 V HA -0.034 4.086 4.120 0.000 0.000 0.270 153 V C 1.409 177.525 176.094 0.037 0.000 1.149 153 V CA 1.327 63.645 62.300 0.031 0.000 1.160 153 V CB -0.399 31.439 31.823 0.026 0.000 0.758 153 V HN 0.385 nan 8.190 nan 0.000 0.516 154 M N -1.153 118.474 119.600 0.045 0.000 2.564 154 M HA 0.261 4.741 4.480 0.000 0.000 0.254 154 M C 0.693 177.033 176.300 0.068 0.000 1.299 154 M CA 0.399 55.732 55.300 0.055 0.000 1.143 154 M CB 0.219 32.852 32.600 0.055 0.000 1.427 154 M HN 0.194 nan 8.290 nan 0.000 0.538 155 K N 0.537 120.979 120.400 0.070 0.000 3.974 155 K HA -0.174 4.146 4.320 0.000 0.000 0.280 155 K C 0.326 176.990 176.600 0.106 0.000 0.949 155 K CA 0.376 56.709 56.287 0.077 0.000 0.817 155 K CB -1.935 30.598 32.500 0.055 0.000 1.535 155 K HN 0.401 nan 8.250 nan 0.000 0.444 156 A N 0.273 123.174 122.820 0.135 0.000 2.307 156 A HA 0.203 4.523 4.320 0.000 0.000 0.218 156 A C 1.920 179.638 177.584 0.224 0.000 1.228 156 A CA 0.833 52.978 52.037 0.180 0.000 0.857 156 A CB 0.207 19.286 19.000 0.133 0.000 0.897 156 A HN 0.668 nan 8.150 nan 0.000 0.495 157 G N -0.762 108.129 108.800 0.152 0.000 2.464 157 G HA2 -0.045 3.915 3.960 0.000 0.000 0.217 157 G HA3 -0.045 3.915 3.960 0.000 0.000 0.217 157 G C 1.277 176.180 174.900 0.005 0.000 1.138 157 G CA 1.333 46.439 45.100 0.009 0.000 0.793 157 G HN 0.397 nan 8.290 nan 0.000 0.539 158 T N -0.024 114.561 114.554 0.052 0.000 2.996 158 T HA -0.060 4.291 4.350 0.000 0.000 0.271 158 T C 0.672 175.395 174.700 0.037 0.000 1.126 158 T CA 0.340 62.454 62.100 0.023 0.000 1.103 158 T CB -0.234 68.643 68.868 0.014 0.000 0.870 158 T HN 0.287 nan 8.240 nan 0.000 0.528 159 Y N 2.083 122.391 120.300 0.014 0.000 2.346 159 Y HA 0.271 4.821 4.550 0.000 0.000 0.330 159 Y C -1.705 174.216 175.900 0.035 0.000 1.178 159 Y CA -2.517 55.603 58.100 0.034 0.000 1.331 159 Y CB 0.466 38.962 38.460 0.060 0.000 1.253 159 Y HN 0.042 nan 8.280 nan 0.000 0.529 163 S N 5.711 121.250 115.700 -0.269 0.000 2.614 163 S HA 0.701 5.171 4.470 0.000 0.000 0.288 163 S C -0.457 173.890 174.600 -0.421 0.000 1.137 163 S CA -0.464 57.514 58.200 -0.372 0.000 0.992 163 S CB 2.079 65.047 63.200 -0.387 0.000 1.026 163 S HN 0.395 nan 8.310 nan 0.000 0.486 164 I N 2.962 123.274 120.570 -0.430 0.000 2.428 164 I HA 0.453 4.623 4.170 0.000 0.000 0.296 164 I C -1.186 174.720 176.117 -0.351 0.000 0.985 164 I CA -0.517 60.611 61.300 -0.287 0.000 1.260 164 I CB 1.051 38.933 38.000 -0.197 0.000 1.389 164 I HN 0.484 nan 8.210 nan 0.000 0.484 165 F N 6.401 126.405 119.950 0.088 0.000 2.445 165 F HA 0.409 4.936 4.527 0.000 0.000 0.348 165 F C -0.103 175.781 175.800 0.141 0.000 1.125 165 F CA -0.566 57.487 58.000 0.089 0.000 0.983 165 F CB 0.862 39.865 39.000 0.005 0.000 1.198 165 F HN 0.300 nan 8.300 nan 0.000 0.436 166 Y N 0.353 120.729 120.300 0.127 0.000 2.944 166 Y HA 0.640 5.190 4.550 0.000 0.000 0.312 166 Y C -1.224 174.724 175.900 0.080 0.000 1.417 166 Y CA -1.896 56.237 58.100 0.055 0.000 1.105 166 Y CB 1.007 39.464 38.460 -0.005 0.000 1.364 166 Y HN 0.294 nan 8.280 nan 0.000 0.540 167 N N 1.162 119.893 118.700 0.052 0.000 2.346 167 N HA 0.147 4.887 4.740 0.000 0.000 0.289 167 N C -2.067 173.509 175.510 0.111 0.000 1.027 167 N CA -0.488 52.570 53.050 0.012 0.000 0.864 167 N CB 2.208 40.694 38.487 -0.001 0.000 1.370 167 N HN 0.658 nan 8.380 nan 0.000 0.481 168 D N 2.439 122.871 120.400 0.052 0.000 2.329 168 D HA 0.265 4.905 4.640 0.000 0.000 0.232 168 D C -2.359 174.019 176.300 0.129 0.000 1.088 168 D CA -1.750 52.322 54.000 0.121 0.000 0.835 168 D CB 1.852 42.687 40.800 0.058 0.000 1.078 168 D HN 0.132 nan 8.370 nan 0.000 0.495 169 P HA 0.027 nan 4.420 nan 0.000 0.241 169 P C 1.255 178.599 177.300 0.073 0.000 1.760 169 P CA -0.202 62.963 63.100 0.107 0.000 1.081 169 P CB 0.480 32.226 31.700 0.078 0.000 1.975 170 V N -0.092 119.856 119.914 0.057 0.000 2.231 170 V HA -0.227 3.893 4.120 0.000 0.000 0.248 170 V C 1.221 177.332 176.094 0.028 0.000 1.054 170 V CA 1.905 64.222 62.300 0.030 0.000 1.015 170 V CB -0.639 31.185 31.823 0.002 0.000 0.638 170 V HN 0.369 nan 8.190 nan 0.000 0.444 171 S N -1.407 114.312 115.700 0.030 0.000 2.709 171 S HA 0.379 4.849 4.470 0.000 0.000 0.302 171 S C 0.764 175.387 174.600 0.038 0.000 1.127 171 S CA -0.236 57.980 58.200 0.027 0.000 0.905 171 S CB 1.924 65.133 63.200 0.015 0.000 1.151 171 S HN 0.306 nan 8.310 nan 0.000 0.510 172 S N 0.644 116.362 115.700 0.030 0.000 2.660 172 S HA 0.178 4.648 4.470 0.000 0.000 0.223 172 S C 0.904 175.525 174.600 0.036 0.000 0.963 172 S CA 0.377 58.596 58.200 0.031 0.000 0.932 172 S CB -0.382 62.831 63.200 0.021 0.000 0.775 172 S HN 0.465 nan 8.310 nan 0.000 0.531 173 L N -0.143 121.104 121.223 0.040 0.000 2.806 173 L HA 0.247 4.587 4.340 0.000 0.000 0.242 173 L C 0.639 177.547 176.870 0.063 0.000 1.068 173 L CA 0.040 54.906 54.840 0.043 0.000 0.923 173 L CB 0.432 42.507 42.059 0.027 0.000 1.364 173 L HN 0.225 nan 8.230 nan 0.000 0.511 174 S N 0.114 115.849 115.700 0.057 0.000 2.542 174 S HA 0.634 5.104 4.470 0.000 0.000 0.293 174 S C -0.590 174.064 174.600 0.089 0.000 1.089 174 S CA -0.738 57.495 58.200 0.056 0.000 0.961 174 S CB 2.020 65.203 63.200 -0.029 0.000 1.062 174 S HN 0.143 nan 8.310 nan 0.000 0.483 175 F N 0.510 120.447 119.950 -0.022 0.000 2.535 175 F HA 0.937 5.464 4.527 0.000 0.000 0.367 175 F C -0.222 175.554 175.800 -0.040 0.000 1.096 175 F CA -1.080 56.902 58.000 -0.029 0.000 1.088 175 F CB 0.677 39.656 39.000 -0.035 0.000 1.387 175 F HN 0.619 nan 8.300 nan 0.000 0.494 176 E N 0.695 120.893 120.200 -0.003 0.000 2.317 176 E HA 0.446 4.796 4.350 0.000 0.000 0.270 176 E C -2.993 173.594 176.600 -0.022 0.000 0.899 176 E CA -2.570 53.741 56.400 -0.149 0.000 0.814 176 E CB 1.708 31.359 29.700 -0.082 0.000 1.296 176 E HN 0.273 nan 8.360 nan 0.000 0.404 177 P HA 0.205 nan 4.420 nan 0.000 0.275 177 P C -0.770 176.456 177.300 -0.123 0.000 1.276 177 P CA 0.081 63.164 63.100 -0.027 0.000 0.782 177 P CB 1.267 32.967 31.700 0.000 0.000 0.851 178 S N 1.858 117.375 115.700 -0.305 0.000 2.894 178 S HA 0.617 5.087 4.470 0.000 0.000 0.298 178 S C -0.541 173.916 174.600 -0.239 0.000 1.054 178 S CA -0.614 57.395 58.200 -0.317 0.000 0.903 178 S CB 1.323 64.269 63.200 -0.424 0.000 1.356 178 S HN 0.470 nan 8.310 nan 0.000 0.626 179 E N -0.504 119.609 120.200 -0.145 0.000 2.401 179 E HA 0.584 4.934 4.350 0.000 0.000 0.280 179 E C -1.897 174.750 176.600 0.078 0.000 1.039 179 E CA -0.537 55.816 56.400 -0.078 0.000 0.814 179 E CB 1.471 31.051 29.700 -0.200 0.000 1.275 179 E HN 0.595 nan 8.360 nan 0.000 0.448 180 K N 2.005 122.358 120.400 -0.079 0.000 2.561 180 K HA 0.546 4.866 4.320 0.000 0.000 0.254 180 K C -3.218 173.178 176.600 -0.340 0.000 0.942 180 K CA -1.438 54.744 56.287 -0.175 0.000 0.818 180 K CB 1.716 34.106 32.500 -0.182 0.000 1.306 180 K HN 0.301 nan 8.250 nan 0.000 0.435 181 P HA 0.561 nan 4.420 nan 0.000 0.294 181 P C -0.816 176.053 177.300 -0.718 0.000 1.294 181 P CA -0.667 62.077 63.100 -0.594 0.000 0.827 181 P CB 0.817 32.051 31.700 -0.775 0.000 0.992 182 I N 3.983 124.250 120.570 -0.505 0.000 2.282 182 I HA 0.216 4.386 4.170 0.000 0.000 0.290 182 I C -0.153 175.855 176.117 -0.181 0.000 1.090 182 I CA -0.796 60.255 61.300 -0.414 0.000 1.231 182 I CB -1.148 36.625 38.000 -0.378 0.000 1.434 182 I HN 0.171 nan 8.210 nan 0.000 0.487 183 F N 3.590 123.567 119.950 0.045 0.000 2.590 183 F HA 0.106 4.633 4.527 0.000 0.000 0.389 183 F C 1.569 177.634 175.800 0.442 0.000 1.049 183 F CA 0.081 58.208 58.000 0.211 0.000 1.199 183 F CB -0.847 38.300 39.000 0.245 0.000 1.058 183 F HN 0.628 nan 8.300 nan 0.000 0.556 184 N N 2.084 121.118 118.700 0.556 0.000 2.293 184 N HA 0.259 4.999 4.740 0.000 0.000 0.253 184 N C 1.314 176.986 175.510 0.270 0.000 1.248 184 N CA 0.216 53.487 53.050 0.367 0.000 0.845 184 N CB 0.283 38.883 38.487 0.188 0.000 1.073 184 N HN 0.857 nan 8.380 nan 0.000 0.464 185 A N 1.247 124.045 122.820 -0.036 0.000 1.997 185 A HA -0.088 4.232 4.320 0.000 0.000 0.221 185 A C 2.574 180.217 177.584 0.098 0.000 1.172 185 A CA 3.026 55.102 52.037 0.064 0.000 0.645 185 A CB -1.184 17.737 19.000 -0.132 0.000 0.813 185 A HN 1.377 nan 8.150 nan 0.000 0.454 186 K N -1.349 119.079 120.400 0.047 0.000 2.002 186 K HA -0.117 4.203 4.320 0.000 0.000 0.209 186 K C 2.000 178.640 176.600 0.067 0.000 1.048 186 K CA 2.163 58.475 56.287 0.042 0.000 0.930 186 K CB -1.962 30.549 32.500 0.018 0.000 0.714 186 K HN 0.519 nan 8.250 nan 0.000 0.438 187 T N 1.255 115.876 114.554 0.111 0.000 2.996 187 T HA -0.027 4.323 4.350 0.000 0.000 0.271 187 T C 1.841 176.582 174.700 0.069 0.000 1.126 187 T CA 1.364 63.518 62.100 0.090 0.000 1.103 187 T CB -0.483 68.478 68.868 0.155 0.000 0.870 187 T HN 0.477 nan 8.240 nan 0.000 0.528 188 I N 1.252 121.913 120.570 0.152 0.000 2.296 188 I HA -0.067 4.103 4.170 0.000 0.000 0.242 188 I C 2.768 178.996 176.117 0.185 0.000 1.087 188 I CA 0.946 62.363 61.300 0.194 0.000 1.393 188 I CB -0.435 37.747 38.000 0.303 0.000 1.093 188 I HN 0.331 nan 8.210 nan 0.000 0.421 189 E N 1.551 121.835 120.200 0.140 0.000 2.204 189 E HA -0.238 4.112 4.350 0.000 0.000 0.194 189 E C 1.240 177.675 176.600 -0.275 0.000 0.989 189 E CA 0.887 57.305 56.400 0.030 0.000 0.824 189 E CB -0.369 29.329 29.700 -0.004 0.000 0.756 189 E HN 0.608 nan 8.360 nan 0.000 0.477 190 Q N 1.342 121.062 119.800 -0.134 0.000 2.225 190 Q HA 0.196 4.536 4.340 0.000 0.000 0.222 190 Q C -0.472 175.466 176.000 -0.103 0.000 0.887 190 Q CA -0.279 55.429 55.803 -0.158 0.000 0.958 190 Q CB 0.764 29.448 28.738 -0.090 0.000 1.058 190 Q HN 0.011 nan 8.270 nan 0.000 0.459 191 S N 1.986 117.655 115.700 -0.053 0.000 2.513 191 S HA 0.139 4.609 4.470 0.000 0.000 0.276 191 S C -1.619 172.997 174.600 0.026 0.000 1.254 191 S CA -1.202 56.995 58.200 -0.005 0.000 1.053 191 S CB 1.021 64.236 63.200 0.025 0.000 0.958 191 S HN 0.131 nan 8.310 nan 0.000 0.491 192 P HA -0.141 nan 4.420 nan 0.000 0.212 192 P C 0.442 177.772 177.300 0.050 0.000 0.886 192 P CA 0.745 63.845 63.100 -0.000 0.000 1.017 192 P CB -0.156 31.533 31.700 -0.017 0.000 0.686 193 S N -0.724 114.987 115.700 0.020 0.000 2.629 193 S HA 0.167 4.637 4.470 0.000 0.000 0.302 193 S C -0.363 174.282 174.600 0.074 0.000 1.244 193 S CA 0.092 58.301 58.200 0.016 0.000 1.098 193 S CB -1.531 61.639 63.200 -0.049 0.000 0.858 193 S HN 0.064 nan 8.310 nan 0.000 0.502 207 R N 0.847 121.399 120.500 0.088 0.000 2.115 207 R HA -0.056 4.284 4.340 0.000 0.000 0.230 207 R C 1.706 178.112 176.300 0.177 0.000 1.111 207 R CA 2.422 58.584 56.100 0.105 0.000 0.976 207 R CB -1.931 28.389 30.300 0.034 0.000 0.870 207 R HN 0.456 nan 8.270 nan 0.000 0.445 208 D N 0.648 121.118 120.400 0.118 0.000 2.123 208 D HA -0.155 4.485 4.640 0.000 0.000 0.196 208 D C 1.946 178.336 176.300 0.149 0.000 0.992 208 D CA 1.422 55.489 54.000 0.112 0.000 0.833 208 D CB -0.350 40.474 40.800 0.039 0.000 0.954 208 D HN 0.405 nan 8.370 nan 0.000 0.455 209 L N -0.202 121.092 121.223 0.118 0.000 2.042 209 L HA -0.210 4.130 4.340 0.000 0.000 0.210 209 L C 2.283 179.311 176.870 0.263 0.000 1.076 209 L CA 1.305 56.223 54.840 0.130 0.000 0.749 209 L CB -0.298 41.766 42.059 0.008 0.000 0.893 209 L HN -0.047 nan 8.230 nan 0.000 0.432 210 F N 1.028 121.065 119.950 0.146 0.000 2.126 210 F HA -0.234 4.293 4.527 0.000 0.000 0.299 210 F C 2.365 178.238 175.800 0.122 0.000 1.096 210 F CA 1.806 59.902 58.000 0.160 0.000 1.255 210 F CB -0.179 38.905 39.000 0.139 0.000 0.997 210 F HN 0.165 nan 8.300 nan 0.000 0.479 211 E N -1.038 119.363 120.200 0.334 0.000 2.338 211 E HA -0.225 4.125 4.350 0.000 0.000 0.197 211 E C 1.465 178.125 176.600 0.100 0.000 1.007 211 E CA 1.038 57.560 56.400 0.203 0.000 0.849 211 E CB -0.692 29.142 29.700 0.225 0.000 0.774 211 E HN 0.730 nan 8.360 nan 0.000 0.506 212 Y N 0.660 120.949 120.300 -0.019 0.000 2.462 212 Y HA 0.041 4.591 4.550 0.000 0.000 0.253 212 Y C 1.874 177.735 175.900 -0.064 0.000 1.095 212 Y CA 1.166 59.244 58.100 -0.037 0.000 1.283 212 Y CB 0.398 38.846 38.460 -0.020 0.000 1.138 212 Y HN -0.027 nan 8.280 nan 0.000 0.522 213 T N -1.026 113.468 114.554 -0.101 0.000 3.057 213 T HA 0.006 4.357 4.350 0.000 0.000 0.254 213 T C 1.638 176.155 174.700 -0.304 0.000 1.094 213 T CA 0.826 62.812 62.100 -0.191 0.000 1.088 213 T CB -0.211 68.694 68.868 0.062 0.000 0.934 213 T HN 0.421 nan 8.240 nan 0.000 0.497 214 L N 1.022 122.030 121.223 -0.358 0.000 2.102 214 L HA 0.365 4.705 4.340 0.000 0.000 0.202 214 L C 2.752 179.456 176.870 -0.277 0.000 1.076 214 L CA 1.058 55.667 54.840 -0.385 0.000 0.761 214 L CB -0.539 41.210 42.059 -0.516 0.000 0.921 214 L HN 0.265 nan 8.230 nan 0.000 0.444 215 A N -0.608 122.073 122.820 -0.232 0.000 2.172 215 A HA -0.194 4.126 4.320 0.000 0.000 0.216 215 A C 1.978 179.415 177.584 -0.245 0.000 1.154 215 A CA 1.663 53.587 52.037 -0.188 0.000 0.701 215 A CB -0.807 18.118 19.000 -0.125 0.000 0.789 215 A HN 0.680 nan 8.150 nan 0.000 0.465 216 N N -1.606 116.892 118.700 -0.336 0.000 2.415 216 N HA -0.044 4.696 4.740 0.000 0.000 0.174 216 N C 1.426 176.766 175.510 -0.282 0.000 1.048 216 N CA 0.112 52.944 53.050 -0.363 0.000 0.895 216 N CB 0.084 38.236 38.487 -0.558 0.000 1.036 216 N HN 0.341 nan 8.380 nan 0.000 0.449 217 Q N 0.405 120.034 119.800 -0.286 0.000 2.311 217 Q HA 0.060 4.400 4.340 0.000 0.000 0.203 217 Q C 1.765 177.600 176.000 -0.274 0.000 0.954 217 Q CA 0.576 56.207 55.803 -0.287 0.000 0.885 217 Q CB 0.150 28.698 28.738 -0.317 0.000 0.963 217 Q HN 0.501 nan 8.270 nan 0.000 0.471 218 M N -0.265 119.197 119.600 -0.230 0.000 2.236 218 M HA -0.090 4.391 4.480 0.000 0.000 0.266 218 M C 2.480 178.680 176.300 -0.166 0.000 1.070 218 M CA 0.949 56.138 55.300 -0.186 0.000 1.137 218 M CB -0.470 32.044 32.600 -0.144 0.000 1.378 218 M HN 0.199 nan 8.290 nan 0.000 0.426 219 L N -0.294 120.830 121.223 -0.165 0.000 2.362 219 L HA -0.079 4.261 4.340 0.000 0.000 0.219 219 L C 2.287 179.070 176.870 -0.144 0.000 1.134 219 L CA 2.223 56.981 54.840 -0.136 0.000 0.807 219 L CB -2.315 39.665 42.059 -0.132 0.000 0.927 219 L HN 0.593 nan 8.230 nan 0.000 0.447 220 T N -5.050 109.390 114.554 -0.191 0.000 3.037 220 T HA 0.389 4.739 4.350 0.000 0.000 0.252 220 T C 2.094 176.628 174.700 -0.277 0.000 1.073 220 T CA 1.155 63.130 62.100 -0.209 0.000 1.091 220 T CB -0.052 68.677 68.868 -0.231 0.000 0.935 220 T HN 0.750 nan 8.240 nan 0.000 0.488 221 A N 1.894 124.522 122.820 -0.321 0.000 1.903 221 A HA 0.375 4.695 4.320 0.000 0.000 0.213 221 A C 2.278 179.789 177.584 -0.122 0.000 1.185 221 A CA 0.647 52.471 52.037 -0.356 0.000 0.628 221 A CB -0.646 18.151 19.000 -0.339 0.000 0.830 221 A HN 0.454 nan 8.150 nan 0.000 0.446 222 M N -0.219 119.320 119.600 -0.102 0.000 2.632 222 M HA -0.016 4.464 4.480 0.000 0.000 0.256 222 M C 2.039 178.311 176.300 -0.047 0.000 1.080 222 M CA 0.819 56.086 55.300 -0.055 0.000 1.084 222 M CB -0.191 32.375 32.600 -0.056 0.000 1.439 222 M HN 0.522 nan 8.290 nan 0.000 0.509 223 A N -0.179 122.603 122.820 -0.063 0.000 1.924 223 A HA -0.032 4.288 4.320 0.000 0.000 0.211 223 A C 2.064 179.641 177.584 -0.012 0.000 1.198 223 A CA 0.456 52.467 52.037 -0.043 0.000 0.657 223 A CB -0.081 18.884 19.000 -0.058 0.000 0.852 223 A HN 0.333 nan 8.150 nan 0.000 0.454 224 Q N 0.106 119.910 119.800 0.006 0.000 2.291 224 Q HA -0.087 4.253 4.340 0.000 0.000 0.206 224 Q C 1.862 177.913 176.000 0.085 0.000 0.976 224 Q CA 1.527 57.389 55.803 0.098 0.000 0.875 224 Q CB -0.632 28.274 28.738 0.281 0.000 0.927 224 Q HN 0.633 nan 8.270 nan 0.000 0.450 225 G N -0.759 108.069 108.800 0.046 0.000 2.497 225 G HA2 -0.151 3.809 3.960 0.000 0.000 0.210 225 G HA3 -0.151 3.809 3.960 0.000 0.000 0.210 225 G C 1.394 176.271 174.900 -0.038 0.000 1.177 225 G CA 0.454 45.551 45.100 -0.004 0.000 0.822 225 G HN 0.476 nan 8.290 nan 0.000 0.550 226 Y N 0.032 120.317 120.300 -0.025 0.000 2.621 226 Y HA 0.511 5.062 4.550 0.000 0.000 0.330 226 Y C 2.079 177.965 175.900 -0.023 0.000 1.219 226 Y CA 1.041 59.124 58.100 -0.027 0.000 1.286 226 Y CB -0.750 37.697 38.460 -0.022 0.000 1.053 226 Y HN 0.512 nan 8.280 nan 0.000 0.498 227 A N -2.047 120.760 122.820 -0.022 0.000 2.530 227 A HA 0.569 4.889 4.320 0.000 0.000 0.214 227 A C 1.933 179.507 177.584 -0.017 0.000 1.352 227 A CA 0.956 52.985 52.037 -0.013 0.000 1.035 227 A CB -0.584 18.415 19.000 -0.001 0.000 1.296 227 A HN 1.020 nan 8.150 nan 0.000 0.563 228 A N 1.324 124.121 122.820 -0.038 0.000 1.871 228 A HA 0.038 4.358 4.320 0.000 0.000 0.211 228 A C 1.799 179.301 177.584 -0.138 0.000 1.207 228 A CA 1.343 53.341 52.037 -0.065 0.000 0.620 228 A CB -0.505 18.443 19.000 -0.087 0.000 0.860 228 A HN 0.573 nan 8.150 nan 0.000 0.450 229 E N -0.491 119.603 120.200 -0.177 0.000 2.274 229 E HA -0.119 4.231 4.350 0.000 0.000 0.194 229 E C 1.609 178.156 176.600 -0.088 0.000 0.996 229 E CA 1.028 57.319 56.400 -0.182 0.000 0.840 229 E CB -0.343 29.246 29.700 -0.184 0.000 0.772 229 E HN 0.408 nan 8.360 nan 0.000 0.491 230 I N 1.494 122.029 120.570 -0.058 0.000 2.394 230 I HA -0.186 3.984 4.170 0.000 0.000 0.251 230 I C 1.937 178.041 176.117 -0.021 0.000 1.136 230 I CA 1.136 62.417 61.300 -0.030 0.000 1.425 230 I CB 0.024 38.011 38.000 -0.021 0.000 1.079 230 I HN -0.013 nan 8.210 nan 0.000 0.425 231 S N -0.130 115.559 115.700 -0.020 0.000 2.439 231 S HA 0.143 4.613 4.470 0.000 0.000 0.224 231 S C 2.115 176.716 174.600 0.002 0.000 1.029 231 S CA 0.692 58.892 58.200 -0.001 0.000 0.946 231 S CB -0.157 63.052 63.200 0.014 0.000 0.797 231 S HN 0.540 nan 8.310 nan 0.000 0.504 232 A N 1.886 124.693 122.820 -0.022 0.000 2.015 232 A HA -0.056 4.264 4.320 0.000 0.000 0.219 232 A C 2.016 179.595 177.584 -0.010 0.000 1.163 232 A CA 1.293 53.320 52.037 -0.017 0.000 0.646 232 A CB -0.366 18.570 19.000 -0.107 0.000 0.806 232 A HN 0.430 nan 8.150 nan 0.000 0.448 233 R N -0.547 119.942 120.500 -0.018 0.000 2.066 233 R HA -0.020 4.320 4.340 0.000 0.000 0.224 233 R C 2.399 178.699 176.300 0.000 0.000 1.122 233 R CA 0.944 57.040 56.100 -0.006 0.000 0.974 233 R CB -0.372 29.924 30.300 -0.008 0.000 0.871 233 R HN 0.440 nan 8.270 nan 0.000 0.435 234 R N 0.544 121.043 120.500 -0.001 0.000 2.154 234 R HA -0.189 4.151 4.340 0.000 0.000 0.248 234 R C 1.623 177.927 176.300 0.007 0.000 1.155 234 R CA 1.897 57.999 56.100 0.003 0.000 0.979 234 R CB -0.399 29.902 30.300 0.003 0.000 0.869 234 R HN 0.348 nan 8.270 nan 0.000 0.452 235 N N -0.173 118.534 118.700 0.012 0.000 2.402 235 N HA -0.015 4.726 4.740 0.000 0.000 0.174 235 N C 1.253 176.774 175.510 0.017 0.000 1.027 235 N CA 0.906 53.966 53.050 0.017 0.000 0.891 235 N CB 0.217 38.720 38.487 0.026 0.000 1.016 235 N HN 0.277 nan 8.380 nan 0.000 0.439 236 A N 0.149 122.979 122.820 0.017 0.000 2.167 236 A HA 0.077 4.397 4.320 0.000 0.000 0.214 236 A C 1.873 179.463 177.584 0.010 0.000 1.151 236 A CA 0.535 52.582 52.037 0.017 0.000 0.735 236 A CB -0.093 18.919 19.000 0.019 0.000 0.802 236 A HN 0.192 nan 8.150 nan 0.000 0.467 237 M N -0.828 118.776 119.600 0.007 0.000 2.325 237 M HA 0.079 4.560 4.480 0.000 0.000 0.265 237 M C 1.416 177.718 176.300 0.002 0.000 1.094 237 M CA 1.086 56.387 55.300 0.002 0.000 1.161 237 M CB -0.501 32.099 32.600 -0.000 0.000 1.358 237 M HN 0.333 nan 8.290 nan 0.000 0.446 238 D N -0.331 120.072 120.400 0.004 0.000 2.351 238 D HA -0.143 4.497 4.640 0.000 0.000 0.216 238 D C 1.588 177.891 176.300 0.006 0.000 0.968 238 D CA 0.783 54.786 54.000 0.004 0.000 0.899 238 D CB -0.123 40.680 40.800 0.006 0.000 0.907 238 D HN 0.358 nan 8.370 nan 0.000 0.514 239 N N -0.569 118.135 118.700 0.008 0.000 2.300 239 N HA -0.009 4.731 4.740 0.000 0.000 0.179 239 N C 1.478 176.992 175.510 0.006 0.000 1.016 239 N CA 1.340 54.396 53.050 0.009 0.000 0.876 239 N CB -0.010 38.485 38.487 0.013 0.000 0.979 239 N HN 0.097 nan 8.380 nan 0.000 0.432 240 A N -0.217 122.605 122.820 0.003 0.000 1.878 240 A HA 0.005 4.325 4.320 0.000 0.000 0.213 240 A C 2.180 179.762 177.584 -0.004 0.000 1.192 240 A CA 1.378 53.415 52.037 -0.001 0.000 0.619 240 A CB -1.022 17.976 19.000 -0.004 0.000 0.837 240 A HN 0.443 nan 8.150 nan 0.000 0.446 241 S N -0.704 114.994 115.700 -0.004 0.000 2.469 241 S HA -0.071 4.399 4.470 0.000 0.000 0.238 241 S C 1.572 176.171 174.600 -0.003 0.000 0.998 241 S CA 1.351 59.547 58.200 -0.006 0.000 0.957 241 S CB -0.087 63.110 63.200 -0.005 0.000 0.764 241 S HN 0.375 nan 8.310 nan 0.000 0.514 242 K N 0.704 121.104 120.400 0.001 0.000 2.354 242 K HA 0.291 4.612 4.320 0.000 0.000 0.194 242 K C 1.178 177.782 176.600 0.006 0.000 1.045 242 K CA 0.116 56.405 56.287 0.004 0.000 1.026 242 K CB -0.250 32.253 32.500 0.005 0.000 0.866 242 K HN 0.297 nan 8.250 nan 0.000 0.530 243 N N 0.811 119.514 118.700 0.005 0.000 2.422 243 N HA 0.055 4.795 4.740 0.000 0.000 0.181 243 N C 1.055 176.569 175.510 0.007 0.000 1.080 243 N CA 0.428 53.483 53.050 0.008 0.000 0.893 243 N CB 0.530 39.021 38.487 0.008 0.000 0.973 243 N HN 0.107 nan 8.380 nan 0.000 0.456 244 A N -0.874 121.946 122.820 -0.000 0.000 2.035 244 A HA 0.331 4.651 4.320 0.000 0.000 0.208 244 A C 2.097 179.679 177.584 -0.003 0.000 1.206 244 A CA 0.803 52.835 52.037 -0.008 0.000 0.773 244 A CB -0.647 18.340 19.000 -0.022 0.000 0.878 244 A HN 0.239 nan 8.150 nan 0.000 0.469 245 G N 0.160 108.960 108.800 0.001 0.000 2.440 245 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 245 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 245 G C 0.893 175.804 174.900 0.018 0.000 1.154 245 G CA 1.173 46.276 45.100 0.005 0.000 0.767 245 G HN 0.443 nan 8.290 nan 0.000 0.552 246 D N -0.309 120.104 120.400 0.022 0.000 2.338 246 D HA 0.066 4.707 4.640 0.000 0.000 0.239 246 D C 1.830 178.162 176.300 0.053 0.000 1.095 246 D CA 0.325 54.344 54.000 0.032 0.000 0.888 246 D CB 0.403 41.219 40.800 0.027 0.000 0.899 246 D HN 0.451 nan 8.370 nan 0.000 0.525 247 M N -0.788 118.846 119.600 0.055 0.000 2.470 247 M HA 0.047 4.527 4.480 0.000 0.000 0.262 247 M C 1.339 177.705 176.300 0.110 0.000 1.211 247 M CA 0.131 55.491 55.300 0.100 0.000 1.125 247 M CB 0.666 33.299 32.600 0.055 0.000 1.480 247 M HN -0.204 nan 8.290 nan 0.000 0.541 248 I N 1.789 122.387 120.570 0.047 0.000 2.226 248 I HA -0.253 3.917 4.170 0.000 0.000 0.245 248 I C 1.454 177.617 176.117 0.077 0.000 1.100 248 I CA 1.463 62.786 61.300 0.038 0.000 1.374 248 I CB -1.438 36.566 38.000 0.005 0.000 1.057 248 I HN 0.415 nan 8.210 nan 0.000 0.413 249 N N 0.620 119.359 118.700 0.066 0.000 2.135 249 N HA -0.149 4.591 4.740 0.000 0.000 0.186 249 N C 1.912 177.469 175.510 0.079 0.000 1.027 249 N CA 0.892 53.978 53.050 0.061 0.000 0.849 249 N CB -0.480 38.031 38.487 0.041 0.000 1.002 249 N HN 0.284 nan 8.380 nan 0.000 0.425 250 R N -0.353 120.203 120.500 0.092 0.000 2.083 250 R HA -0.152 4.188 4.340 0.000 0.000 0.237 250 R C 1.690 178.036 176.300 0.077 0.000 1.137 250 R CA 1.414 57.560 56.100 0.077 0.000 0.951 250 R CB -0.389 29.963 30.300 0.087 0.000 0.851 250 R HN 0.239 nan 8.270 nan 0.000 0.434 251 Y N -0.000 120.314 120.300 0.024 0.000 2.314 251 Y HA -0.087 4.463 4.550 0.000 0.000 0.293 251 Y C 2.768 178.703 175.900 0.058 0.000 1.129 251 Y CA 1.674 59.796 58.100 0.036 0.000 1.201 251 Y CB -0.113 38.362 38.460 0.025 0.000 0.999 251 Y HN 0.131 nan 8.280 nan 0.000 0.541 252 S N -0.403 115.406 115.700 0.183 0.000 2.419 252 S HA -0.125 4.345 4.470 0.000 0.000 0.233 252 S C 1.883 176.566 174.600 0.139 0.000 1.016 252 S CA 0.997 59.275 58.200 0.131 0.000 0.974 252 S CB -0.330 62.912 63.200 0.071 0.000 0.786 252 S HN 0.275 nan 8.310 nan 0.000 0.492 253 I N 0.996 121.621 120.570 0.091 0.000 2.233 253 I HA -0.047 4.123 4.170 0.000 0.000 0.243 253 I C 2.255 178.402 176.117 0.050 0.000 1.093 253 I CA 0.790 62.127 61.300 0.060 0.000 1.380 253 I CB -1.525 36.489 38.000 0.023 0.000 1.067 253 I HN 0.321 nan 8.210 nan 0.000 0.413 254 L N 0.400 121.630 121.223 0.012 0.000 2.051 254 L HA -0.304 4.036 4.340 0.000 0.000 0.214 254 L C 2.678 179.570 176.870 0.038 0.000 1.076 254 L CA 1.898 56.721 54.840 -0.028 0.000 0.758 254 L CB -0.896 41.075 42.059 -0.147 0.000 0.890 254 L HN 0.261 nan 8.230 nan 0.000 0.433 255 Y N 0.118 120.419 120.300 0.001 0.000 2.114 255 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 255 Y C 2.438 178.343 175.900 0.009 0.000 1.143 255 Y CA 2.123 60.236 58.100 0.021 0.000 1.135 255 Y CB -0.296 38.191 38.460 0.045 0.000 0.980 255 Y HN 0.327 nan 8.280 nan 0.000 0.499 256 N N 0.391 119.165 118.700 0.124 0.000 2.058 256 N HA -0.237 4.503 4.740 0.000 0.000 0.191 256 N C 2.244 177.714 175.510 -0.066 0.000 1.037 256 N CA 2.278 55.343 53.050 0.025 0.000 0.848 256 N CB -0.881 37.665 38.487 0.097 0.000 1.021 256 N HN 0.498 nan 8.380 nan 0.000 0.422 257 R N 0.882 121.359 120.500 -0.038 0.000 2.170 257 R HA -0.081 4.259 4.340 0.000 0.000 0.242 257 R C 2.314 178.564 176.300 -0.084 0.000 1.145 257 R CA 2.037 58.107 56.100 -0.050 0.000 0.984 257 R CB -1.875 28.403 30.300 -0.037 0.000 0.869 257 R HN 0.423 nan 8.270 nan 0.000 0.455 258 T N -0.769 113.706 114.554 -0.131 0.000 2.976 258 T HA 0.022 4.372 4.350 0.000 0.000 0.257 258 T C 2.018 176.594 174.700 -0.206 0.000 1.051 258 T CA 0.771 62.777 62.100 -0.156 0.000 1.141 258 T CB -0.124 68.644 68.868 -0.167 0.000 0.881 258 T HN 0.547 nan 8.240 nan 0.000 0.461 259 R N 1.266 121.572 120.500 -0.323 0.000 2.073 259 R HA -0.117 4.224 4.340 0.000 0.000 0.234 259 R C 2.387 178.598 176.300 -0.148 0.000 1.134 259 R CA 1.563 57.478 56.100 -0.308 0.000 0.952 259 R CB -0.147 29.911 30.300 -0.403 0.000 0.850 259 R HN 0.468 nan 8.270 nan 0.000 0.433 260 Q N -0.375 119.360 119.800 -0.108 0.000 2.079 260 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 260 Q C 2.089 178.056 176.000 -0.055 0.000 0.974 260 Q CA 1.448 57.215 55.803 -0.061 0.000 0.840 260 Q CB -0.107 28.607 28.738 -0.041 0.000 0.898 260 Q HN 0.428 nan 8.270 nan 0.000 0.430 261 A N 0.443 123.225 122.820 -0.063 0.000 2.121 261 A HA -0.067 4.253 4.320 0.000 0.000 0.218 261 A C 2.175 179.730 177.584 -0.049 0.000 1.154 261 A CA 0.855 52.862 52.037 -0.050 0.000 0.679 261 A CB -0.226 18.744 19.000 -0.050 0.000 0.795 261 A HN 0.189 nan 8.150 nan 0.000 0.458 262 V N -0.113 119.764 119.914 -0.062 0.000 2.599 262 V HA -0.136 3.984 4.120 0.000 0.000 0.245 262 V C 2.314 178.385 176.094 -0.039 0.000 1.046 262 V CA 1.461 63.730 62.300 -0.052 0.000 1.065 262 V CB -0.448 31.336 31.823 -0.066 0.000 0.703 262 V HN 0.580 nan 8.190 nan 0.000 0.464 263 I N -0.054 120.492 120.570 -0.040 0.000 2.163 263 I HA -0.209 3.961 4.170 0.000 0.000 0.240 263 I C 2.550 178.654 176.117 -0.022 0.000 1.081 263 I CA 1.799 63.083 61.300 -0.027 0.000 1.353 263 I CB -0.929 37.056 38.000 -0.025 0.000 1.054 263 I HN 0.264 nan 8.210 nan 0.000 0.407 264 T N 1.003 115.542 114.554 -0.024 0.000 2.595 264 T HA -0.173 4.177 4.350 0.000 0.000 0.264 264 T C 1.731 176.420 174.700 -0.018 0.000 1.058 264 T CA 1.958 64.046 62.100 -0.019 0.000 1.166 264 T CB -0.445 68.411 68.868 -0.020 0.000 0.863 264 T HN 0.256 nan 8.240 nan 0.000 0.415 265 N N 0.888 119.575 118.700 -0.021 0.000 2.132 265 N HA -0.125 4.615 4.740 0.000 0.000 0.191 265 N C 1.787 177.288 175.510 -0.016 0.000 1.015 265 N CA 1.068 54.107 53.050 -0.018 0.000 0.864 265 N CB -0.327 38.147 38.487 -0.021 0.000 1.006 265 N HN 0.549 nan 8.380 nan 0.000 0.430 266 E N -0.147 120.043 120.200 -0.017 0.000 2.077 266 E HA -0.138 4.212 4.350 0.000 0.000 0.193 266 E C 1.535 178.129 176.600 -0.011 0.000 0.989 266 E CA 0.764 57.156 56.400 -0.013 0.000 0.800 266 E CB 0.010 29.701 29.700 -0.014 0.000 0.746 266 E HN 0.156 nan 8.360 nan 0.000 0.452 267 L N 0.154 121.371 121.223 -0.011 0.000 2.072 267 L HA -0.147 4.193 4.340 0.000 0.000 0.205 267 L C 2.397 179.262 176.870 -0.008 0.000 1.079 267 L CA 0.864 55.699 54.840 -0.008 0.000 0.752 267 L CB -0.489 41.565 42.059 -0.008 0.000 0.906 267 L HN 0.042 nan 8.230 nan 0.000 0.436 268 V N -0.545 119.364 119.914 -0.009 0.000 2.392 268 V HA -0.307 3.814 4.120 0.000 0.000 0.249 268 V C 2.094 178.184 176.094 -0.007 0.000 1.059 268 V CA 1.770 64.065 62.300 -0.008 0.000 1.051 268 V CB -0.659 31.158 31.823 -0.009 0.000 0.658 268 V HN 0.398 nan 8.190 nan 0.000 0.455 269 D N -0.102 120.294 120.400 -0.008 0.000 2.178 269 D HA -0.098 4.542 4.640 0.000 0.000 0.201 269 D C 2.001 178.297 176.300 -0.006 0.000 0.980 269 D CA 1.214 55.210 54.000 -0.007 0.000 0.842 269 D CB -0.115 40.681 40.800 -0.007 0.000 0.948 269 D HN 0.424 nan 8.370 nan 0.000 0.472 270 I N 0.293 120.860 120.570 -0.006 0.000 2.333 270 I HA -0.164 4.006 4.170 0.000 0.000 0.246 270 I C 1.950 178.064 176.117 -0.004 0.000 1.106 270 I CA 0.348 61.645 61.300 -0.005 0.000 1.411 270 I CB 0.060 38.057 38.000 -0.005 0.000 1.082 270 I HN -0.034 nan 8.210 nan 0.000 0.420 271 I N 0.707 121.274 120.570 -0.005 0.000 2.226 271 I HA -0.215 3.955 4.170 0.000 0.000 0.245 271 I C 2.569 178.683 176.117 -0.004 0.000 1.100 271 I CA 1.680 62.978 61.300 -0.004 0.000 1.374 271 I CB -1.840 36.157 38.000 -0.005 0.000 1.057 271 I HN 0.226 nan 8.210 nan 0.000 0.413 272 T N 0.926 115.477 114.554 -0.004 0.000 2.788 272 T HA -0.095 4.255 4.350 0.000 0.000 0.268 272 T C 1.862 176.560 174.700 -0.004 0.000 1.044 272 T CA 1.520 63.617 62.100 -0.004 0.000 1.139 272 T CB -0.630 68.235 68.868 -0.005 0.000 0.867 272 T HN 0.540 nan 8.240 nan 0.000 0.454 273 G N 0.399 109.197 108.800 -0.004 0.000 2.650 273 G HA2 0.208 4.168 3.960 0.000 0.000 0.214 273 G HA3 0.208 4.168 3.960 0.000 0.000 0.214 273 G C 1.606 176.504 174.900 -0.003 0.000 1.136 273 G CA 0.602 45.700 45.100 -0.003 0.000 0.789 273 G HN 0.558 nan 8.290 nan 0.000 0.536 274 A N 1.117 123.935 122.820 -0.003 0.000 2.016 274 A HA 0.137 4.457 4.320 0.000 0.000 0.217 274 A C 2.577 180.160 177.584 -0.002 0.000 1.162 274 A CA 1.794 53.830 52.037 -0.002 0.000 0.662 274 A CB -0.395 18.603 19.000 -0.003 0.000 0.812 274 A HN 0.516 nan 8.150 nan 0.000 0.450 275 S N -0.783 114.915 115.700 -0.002 0.000 2.365 275 S HA 0.203 4.673 4.470 0.000 0.000 0.194 275 S C 1.022 175.621 174.600 -0.002 0.000 1.093 275 S CA 0.913 59.111 58.200 -0.002 0.000 1.224 275 S CB -0.911 62.287 63.200 -0.002 0.000 0.961 275 S HN 1.694 nan 8.310 nan 0.000 0.412 276 S N 0.000 115.699 115.700 -0.002 0.000 2.498 276 S HA 0.000 4.470 4.470 0.000 0.000 0.327 276 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 276 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517