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 2wpd_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKEVEMRL KSIKNIEKIT KTMKIVASTR LSKAEKAKIS AKKMDEAEQL DATA SEQUENCE FYKNAETKNL DXXXXXXXXX KELIVAITSD KGLCGSIHSQ LAKAVRRHLN DATA SEQUENCE DQPNADIVTI GDKIKMQLLR THPNNIKLSI NGIGKDAPTF QESALIADKL DATA SEQUENCE LSVMKAGTYP KISIFYNDPV SSLSFEPSEK PIFNAKTIEQ SPSFGKFEID DATA SEQUENCE TDANVPRDLF EYTLANQMLT AMAQGYAAEI SARRNAMDNA SKNAGDMINR DATA SEQUENCE YSILYNRTRQ AVITNELVDI ITGASSLG 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 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 T N -0.513 114.057 114.554 0.027 0.000 2.902 2 T HA 0.531 4.881 4.350 0.000 0.000 0.280 2 T C 1.319 176.050 174.700 0.051 0.000 0.992 2 T CA -0.140 61.976 62.100 0.027 0.000 1.015 2 T CB 1.108 69.989 68.868 0.021 0.000 1.044 2 T HN 0.973 nan 8.240 nan 0.000 0.520 3 L N 0.178 121.427 121.223 0.043 0.000 2.129 3 L HA -0.092 4.248 4.340 0.000 0.000 0.212 3 L C 2.522 179.498 176.870 0.178 0.000 1.087 3 L CA 1.746 56.638 54.840 0.087 0.000 0.757 3 L CB -0.341 41.724 42.059 0.011 0.000 0.896 3 L HN 0.763 nan 8.230 nan 0.000 0.434 4 K N 0.336 120.795 120.400 0.098 0.000 2.116 4 K HA -0.139 4.181 4.320 0.000 0.000 0.203 4 K C 1.846 178.476 176.600 0.050 0.000 1.052 4 K CA 1.522 57.854 56.287 0.076 0.000 0.952 4 K CB -0.056 32.469 32.500 0.042 0.000 0.729 4 K HN 0.423 nan 8.250 nan 0.000 0.446 5 E N -0.373 119.851 120.200 0.040 0.000 2.150 5 E HA -0.105 4.245 4.350 0.000 0.000 0.193 5 E C 1.749 178.350 176.600 0.001 0.000 0.985 5 E CA 1.190 57.596 56.400 0.010 0.000 0.814 5 E CB 0.129 29.832 29.700 0.006 0.000 0.752 5 E HN 0.056 nan 8.360 nan 0.000 0.466 6 V N 1.158 121.108 119.914 0.059 0.000 2.591 6 V HA -0.174 3.946 4.120 0.000 0.000 0.249 6 V C 2.243 178.334 176.094 -0.004 0.000 1.053 6 V CA 1.540 63.883 62.300 0.073 0.000 1.068 6 V CB -0.248 31.714 31.823 0.231 0.000 0.689 6 V HN 0.238 nan 8.190 nan 0.000 0.462 7 E N -0.154 120.051 120.200 0.008 0.000 2.152 7 E HA -0.199 4.151 4.350 0.000 0.000 0.192 7 E C 2.194 178.707 176.600 -0.145 0.000 0.983 7 E CA 1.152 57.429 56.400 -0.204 0.000 0.818 7 E CB -0.020 29.648 29.700 -0.053 0.000 0.758 7 E HN 0.564 nan 8.360 nan 0.000 0.467 8 M N 0.072 119.627 119.600 -0.074 0.000 2.287 8 M HA -0.062 4.418 4.480 0.000 0.000 0.266 8 M C 2.436 178.685 176.300 -0.086 0.000 1.079 8 M CA 1.010 56.269 55.300 -0.067 0.000 1.146 8 M CB 0.081 32.657 32.600 -0.041 0.000 1.374 8 M HN -0.053 nan 8.290 nan 0.000 0.435 9 R N 0.193 120.631 120.500 -0.103 0.000 2.073 9 R HA -0.143 4.197 4.340 0.000 0.000 0.229 9 R C 2.059 178.266 176.300 -0.156 0.000 1.120 9 R CA 1.256 57.272 56.100 -0.141 0.000 0.967 9 R CB -0.421 29.761 30.300 -0.197 0.000 0.862 9 R HN 0.383 nan 8.270 nan 0.000 0.436 10 L N 1.744 122.873 121.223 -0.157 0.000 2.191 10 L HA -0.132 4.208 4.340 0.000 0.000 0.212 10 L C 2.122 178.931 176.870 -0.102 0.000 1.103 10 L CA 1.810 56.577 54.840 -0.122 0.000 0.769 10 L CB -0.380 41.595 42.059 -0.141 0.000 0.908 10 L HN 0.115 nan 8.230 nan 0.000 0.438 11 K N -1.186 119.146 120.400 -0.113 0.000 2.167 11 K HA -0.087 4.233 4.320 0.000 0.000 0.203 11 K C 2.132 178.696 176.600 -0.059 0.000 1.052 11 K CA 1.114 57.349 56.287 -0.086 0.000 0.956 11 K CB -0.001 32.447 32.500 -0.087 0.000 0.735 11 K HN 0.545 nan 8.250 nan 0.000 0.451 12 S N 0.149 115.812 115.700 -0.061 0.000 2.461 12 S HA -0.023 4.447 4.470 0.000 0.000 0.228 12 S C 1.890 176.470 174.600 -0.035 0.000 1.005 12 S CA 0.384 58.557 58.200 -0.046 0.000 0.942 12 S CB -0.332 62.838 63.200 -0.049 0.000 0.776 12 S HN 0.281 nan 8.310 nan 0.000 0.514 13 I N 1.651 122.199 120.570 -0.037 0.000 2.315 13 I HA -0.109 4.061 4.170 0.000 0.000 0.248 13 I C 2.559 178.676 176.117 -0.001 0.000 1.117 13 I CA 1.108 62.403 61.300 -0.009 0.000 1.404 13 I CB -0.243 37.765 38.000 0.014 0.000 1.071 13 I HN 0.247 nan 8.210 nan 0.000 0.419 14 K N 0.681 121.074 120.400 -0.011 0.000 2.097 14 K HA -0.131 4.189 4.320 0.000 0.000 0.206 14 K C 1.861 178.455 176.600 -0.009 0.000 1.049 14 K CA 1.181 57.463 56.287 -0.009 0.000 0.933 14 K CB -0.233 32.255 32.500 -0.020 0.000 0.717 14 K HN 0.310 nan 8.250 nan 0.000 0.442 15 N N 1.215 119.907 118.700 -0.014 0.000 2.142 15 N HA -0.101 4.639 4.740 0.000 0.000 0.186 15 N C 1.860 177.366 175.510 -0.006 0.000 1.023 15 N CA 1.091 54.135 53.050 -0.011 0.000 0.852 15 N CB -0.142 38.336 38.487 -0.015 0.000 0.998 15 N HN 0.190 nan 8.380 nan 0.000 0.424 16 I N 1.359 121.926 120.570 -0.004 0.000 2.226 16 I HA -0.234 3.936 4.170 0.000 0.000 0.245 16 I C 2.463 178.583 176.117 0.004 0.000 1.100 16 I CA 1.065 62.365 61.300 0.001 0.000 1.374 16 I CB -0.313 37.689 38.000 0.004 0.000 1.057 16 I HN 0.221 nan 8.210 nan 0.000 0.413 17 E N 1.712 121.915 120.200 0.006 0.000 2.085 17 E HA -0.301 4.050 4.350 0.000 0.000 0.194 17 E C 2.233 178.835 176.600 0.004 0.000 0.994 17 E CA 1.485 57.889 56.400 0.007 0.000 0.801 17 E CB 0.002 29.707 29.700 0.009 0.000 0.743 17 E HN 0.335 nan 8.360 nan 0.000 0.453 18 K N 0.076 120.477 120.400 0.001 0.000 2.148 18 K HA -0.104 4.216 4.320 0.000 0.000 0.204 18 K C 2.032 178.633 176.600 0.001 0.000 1.050 18 K CA 0.959 57.246 56.287 0.001 0.000 0.942 18 K CB 0.075 32.574 32.500 -0.002 0.000 0.724 18 K HN 0.181 nan 8.250 nan 0.000 0.446 19 I N 1.324 121.894 120.570 0.002 0.000 2.286 19 I HA -0.191 3.979 4.170 0.000 0.000 0.245 19 I C 2.514 178.633 176.117 0.004 0.000 1.104 19 I CA 1.636 62.938 61.300 0.002 0.000 1.397 19 I CB -1.460 36.542 38.000 0.002 0.000 1.072 19 I HN 0.382 nan 8.210 nan 0.000 0.417 20 T N -1.197 113.360 114.554 0.005 0.000 2.851 20 T HA -0.172 4.178 4.350 0.000 0.000 0.262 20 T C 1.952 176.655 174.700 0.005 0.000 1.043 20 T CA 0.965 63.068 62.100 0.006 0.000 1.140 20 T CB -0.338 68.535 68.868 0.008 0.000 0.872 20 T HN 0.198 nan 8.240 nan 0.000 0.446 21 K N 1.348 121.751 120.400 0.004 0.000 2.152 21 K HA -0.140 4.180 4.320 0.000 0.000 0.206 21 K C 2.376 178.977 176.600 0.002 0.000 1.048 21 K CA 1.842 58.131 56.287 0.003 0.000 0.933 21 K CB -0.426 32.076 32.500 0.003 0.000 0.721 21 K HN 0.662 nan 8.250 nan 0.000 0.447 22 T N -1.443 113.112 114.554 0.002 0.000 3.014 22 T HA -0.083 4.267 4.350 0.000 0.000 0.263 22 T C 1.734 176.436 174.700 0.002 0.000 1.078 22 T CA 0.609 62.711 62.100 0.002 0.000 1.135 22 T CB -0.095 68.775 68.868 0.003 0.000 0.895 22 T HN 0.094 nan 8.240 nan 0.000 0.480 23 M N 2.003 121.605 119.600 0.003 0.000 2.159 23 M HA 0.068 4.548 4.480 0.000 0.000 0.263 23 M C 2.145 178.445 176.300 -0.000 0.000 1.063 23 M CA 1.515 56.816 55.300 0.003 0.000 1.110 23 M CB -0.549 32.054 32.600 0.004 0.000 1.374 23 M HN 0.290 nan 8.290 nan 0.000 0.411 24 K N 0.167 120.567 120.400 -0.000 0.000 1.985 24 K HA -0.172 4.148 4.320 0.000 0.000 0.210 24 K C 1.872 178.470 176.600 -0.004 0.000 1.047 24 K CA 2.210 58.495 56.287 -0.003 0.000 0.932 24 K CB -0.478 32.021 32.500 -0.001 0.000 0.716 24 K HN 0.479 nan 8.250 nan 0.000 0.439 25 I N 1.284 121.853 120.570 -0.001 0.000 2.208 25 I HA -0.277 3.893 4.170 0.000 0.000 0.245 25 I C 2.341 178.457 176.117 -0.001 0.000 1.097 25 I CA 1.042 62.341 61.300 -0.001 0.000 1.363 25 I CB -0.320 37.681 38.000 0.001 0.000 1.051 25 I HN 0.019 nan 8.210 nan 0.000 0.413 26 V N 1.228 121.143 119.914 0.000 0.000 2.469 26 V HA -0.304 3.816 4.120 0.000 0.000 0.251 26 V C 2.730 178.823 176.094 -0.002 0.000 1.064 26 V CA 1.956 64.257 62.300 0.002 0.000 1.066 26 V CB -1.070 30.755 31.823 0.005 0.000 0.667 26 V HN 0.520 nan 8.190 nan 0.000 0.461 27 A N -0.810 122.005 122.820 -0.008 0.000 1.930 27 A HA -0.204 4.116 4.320 0.000 0.000 0.217 27 A C 2.524 180.095 177.584 -0.022 0.000 1.175 27 A CA 1.937 53.962 52.037 -0.020 0.000 0.627 27 A CB -0.682 18.304 19.000 -0.024 0.000 0.815 27 A HN 0.470 nan 8.150 nan 0.000 0.443 28 S N -0.906 114.786 115.700 -0.013 0.000 2.419 28 S HA -0.122 4.348 4.470 0.000 0.000 0.233 28 S C 1.953 176.550 174.600 -0.006 0.000 1.016 28 S CA 2.043 60.237 58.200 -0.010 0.000 0.974 28 S CB -0.461 62.736 63.200 -0.006 0.000 0.786 28 S HN 0.652 nan 8.310 nan 0.000 0.492 29 T N 1.702 116.255 114.554 -0.002 0.000 2.770 29 T HA 0.055 4.405 4.350 0.000 0.000 0.263 29 T C 1.854 176.560 174.700 0.010 0.000 1.039 29 T CA 0.796 62.900 62.100 0.006 0.000 1.142 29 T CB -0.175 68.699 68.868 0.010 0.000 0.868 29 T HN 0.404 nan 8.240 nan 0.000 0.435 30 R N 0.437 120.941 120.500 0.006 0.000 2.189 30 R HA 0.048 4.388 4.340 0.000 0.000 0.223 30 R C 2.214 178.505 176.300 -0.014 0.000 1.092 30 R CA 0.521 56.628 56.100 0.012 0.000 0.989 30 R CB -0.405 29.895 30.300 -0.000 0.000 0.876 30 R HN 0.227 nan 8.270 nan 0.000 0.457 31 L N 0.765 121.971 121.223 -0.029 0.000 2.005 31 L HA -0.145 4.195 4.340 0.000 0.000 0.207 31 L C 2.303 179.170 176.870 -0.005 0.000 1.072 31 L CA 2.137 56.956 54.840 -0.035 0.000 0.744 31 L CB -0.599 41.441 42.059 -0.032 0.000 0.895 31 L HN 0.122 nan 8.230 nan 0.000 0.433 32 S N -1.160 114.543 115.700 0.005 0.000 2.402 32 S HA -0.218 4.252 4.470 0.000 0.000 0.229 32 S C 2.079 176.695 174.600 0.026 0.000 1.021 32 S CA 1.148 59.356 58.200 0.014 0.000 0.974 32 S CB -0.527 62.680 63.200 0.011 0.000 0.800 32 S HN 0.389 nan 8.310 nan 0.000 0.484 33 K N 2.073 122.494 120.400 0.035 0.000 2.283 33 K HA 0.258 4.578 4.320 0.000 0.000 0.202 33 K C 1.680 178.329 176.600 0.081 0.000 1.048 33 K CA 1.010 57.328 56.287 0.053 0.000 0.948 33 K CB -0.653 31.883 32.500 0.060 0.000 0.742 33 K HN 0.478 nan 8.250 nan 0.000 0.458 34 A N -0.112 122.760 122.820 0.088 0.000 2.267 34 A HA 0.115 4.435 4.320 0.000 0.000 0.213 34 A C 1.320 178.955 177.584 0.085 0.000 1.192 34 A CA 0.084 52.202 52.037 0.134 0.000 0.851 34 A CB -0.090 19.005 19.000 0.158 0.000 0.881 34 A HN 0.184 nan 8.150 nan 0.000 0.494 35 E N 0.802 121.033 120.200 0.052 0.000 2.112 35 E HA -0.095 4.255 4.350 0.000 0.000 0.190 35 E C 1.309 177.931 176.600 0.036 0.000 0.979 35 E CA 0.714 57.136 56.400 0.038 0.000 0.814 35 E CB -0.134 29.581 29.700 0.025 0.000 0.762 35 E HN 0.349 nan 8.360 nan 0.000 0.460 36 K N 0.700 121.121 120.400 0.036 0.000 2.148 36 K HA 0.017 4.337 4.320 0.000 0.000 0.204 36 K C 1.832 178.449 176.600 0.029 0.000 1.050 36 K CA 0.967 57.271 56.287 0.028 0.000 0.942 36 K CB -0.180 32.335 32.500 0.026 0.000 0.724 36 K HN 0.061 nan 8.250 nan 0.000 0.446 37 A N 0.933 123.779 122.820 0.043 0.000 2.178 37 A HA -0.021 4.299 4.320 0.000 0.000 0.211 37 A C 2.063 179.671 177.584 0.041 0.000 1.157 37 A CA 0.734 52.795 52.037 0.040 0.000 0.780 37 A CB -0.033 18.997 19.000 0.050 0.000 0.828 37 A HN 0.234 nan 8.150 nan 0.000 0.476 38 K N -0.276 120.153 120.400 0.048 0.000 2.168 38 K HA 0.079 4.399 4.320 0.000 0.000 0.201 38 K C 1.436 178.052 176.600 0.027 0.000 1.049 38 K CA 0.620 56.934 56.287 0.045 0.000 0.974 38 K CB -0.054 32.479 32.500 0.055 0.000 0.792 38 K HN 0.267 nan 8.250 nan 0.000 0.463 39 I N 1.532 122.116 120.570 0.023 0.000 2.353 39 I HA -0.131 4.039 4.170 0.000 0.000 0.248 39 I C 1.958 178.078 176.117 0.006 0.000 1.119 39 I CA 1.175 62.484 61.300 0.015 0.000 1.417 39 I CB -1.003 37.005 38.000 0.014 0.000 1.078 39 I HN 0.086 nan 8.210 nan 0.000 0.421 40 S N 0.910 116.613 115.700 0.004 0.000 2.474 40 S HA 0.024 4.494 4.470 0.000 0.000 0.235 40 S C 2.031 176.619 174.600 -0.020 0.000 0.997 40 S CA 1.007 59.203 58.200 -0.007 0.000 0.949 40 S CB -0.030 63.167 63.200 -0.005 0.000 0.766 40 S HN 0.536 nan 8.310 nan 0.000 0.517 41 A N 1.021 123.832 122.820 -0.016 0.000 2.044 41 A HA 0.189 4.509 4.320 0.000 0.000 0.213 41 A C 1.926 179.488 177.584 -0.036 0.000 1.169 41 A CA 0.576 52.593 52.037 -0.032 0.000 0.724 41 A CB -0.125 18.860 19.000 -0.024 0.000 0.840 41 A HN 0.379 nan 8.150 nan 0.000 0.463 42 K N -0.059 120.331 120.400 -0.017 0.000 2.067 42 K HA -0.070 4.250 4.320 0.000 0.000 0.203 42 K C 1.662 178.254 176.600 -0.012 0.000 1.048 42 K CA 0.915 57.194 56.287 -0.013 0.000 0.954 42 K CB -0.075 32.428 32.500 0.006 0.000 0.737 42 K HN 0.084 nan 8.250 nan 0.000 0.444 43 K N 0.971 121.366 120.400 -0.008 0.000 2.063 43 K HA -0.185 4.135 4.320 0.000 0.000 0.208 43 K C 2.048 178.641 176.600 -0.011 0.000 1.048 43 K CA 1.562 57.847 56.287 -0.005 0.000 0.928 43 K CB -0.383 32.115 32.500 -0.003 0.000 0.713 43 K HN 0.351 nan 8.250 nan 0.000 0.442 44 M N 1.047 120.630 119.600 -0.028 0.000 2.175 44 M HA -0.204 4.276 4.480 0.000 0.000 0.264 44 M C 1.586 177.861 176.300 -0.041 0.000 1.063 44 M CA 1.860 57.135 55.300 -0.042 0.000 1.119 44 M CB -0.171 32.383 32.600 -0.076 0.000 1.377 44 M HN 0.002 nan 8.290 nan 0.000 0.415 45 D N 0.221 120.592 120.400 -0.049 0.000 2.117 45 D HA -0.205 4.435 4.640 0.000 0.000 0.197 45 D C 1.595 177.882 176.300 -0.022 0.000 0.987 45 D CA 1.694 55.661 54.000 -0.055 0.000 0.829 45 D CB -0.011 40.747 40.800 -0.070 0.000 0.961 45 D HN 0.531 nan 8.370 nan 0.000 0.460 46 E N -0.245 119.952 120.200 -0.004 0.000 2.204 46 E HA -0.120 4.230 4.350 0.000 0.000 0.195 46 E C 2.057 178.686 176.600 0.047 0.000 0.990 46 E CA 0.718 57.131 56.400 0.021 0.000 0.821 46 E CB -0.099 29.614 29.700 0.022 0.000 0.750 46 E HN 0.380 nan 8.360 nan 0.000 0.477 47 A N 1.483 124.326 122.820 0.038 0.000 1.873 47 A HA -0.238 4.082 4.320 0.000 0.000 0.215 47 A C 2.077 179.721 177.584 0.100 0.000 1.186 47 A CA 1.543 53.614 52.037 0.057 0.000 0.616 47 A CB -0.310 18.709 19.000 0.031 0.000 0.823 47 A HN 0.229 nan 8.150 nan 0.000 0.442 48 E N -1.026 119.234 120.200 0.100 0.000 2.158 48 E HA -0.143 4.207 4.350 0.000 0.000 0.191 48 E C 1.902 178.672 176.600 0.284 0.000 0.982 48 E CA 0.628 57.139 56.400 0.184 0.000 0.823 48 E CB -0.031 29.756 29.700 0.146 0.000 0.766 48 E HN 0.509 nan 8.360 nan 0.000 0.468 49 Q N 0.345 120.227 119.800 0.136 0.000 2.297 49 Q HA -0.096 4.245 4.340 0.000 0.000 0.204 49 Q C 2.192 178.332 176.000 0.234 0.000 0.962 49 Q CA 0.370 56.235 55.803 0.104 0.000 0.879 49 Q CB -0.154 28.574 28.738 -0.017 0.000 0.947 49 Q HN 0.288 nan 8.270 nan 0.000 0.462 50 L N 0.416 121.765 121.223 0.210 0.000 2.127 50 L HA -0.160 4.180 4.340 0.000 0.000 0.211 50 L C 2.002 179.034 176.870 0.269 0.000 1.089 50 L CA 1.445 56.404 54.840 0.198 0.000 0.757 50 L CB -0.726 41.428 42.059 0.159 0.000 0.899 50 L HN 0.127 nan 8.230 nan 0.000 0.434 51 F N -0.772 119.290 119.950 0.186 0.000 2.134 51 F HA -0.246 4.281 4.527 0.000 0.000 0.299 51 F C 1.954 177.836 175.800 0.138 0.000 1.097 51 F CA 1.559 59.616 58.000 0.094 0.000 1.264 51 F CB -0.685 38.300 39.000 -0.025 0.000 1.001 51 F HN 0.155 nan 8.300 nan 0.000 0.479 52 Y N 0.695 120.910 120.300 -0.143 0.000 2.497 52 Y HA -0.094 4.456 4.550 0.000 0.000 0.292 52 Y C 2.229 178.063 175.900 -0.110 0.000 1.137 52 Y CA 0.744 58.720 58.100 -0.207 0.000 1.285 52 Y CB -0.728 37.749 38.460 0.029 0.000 0.991 52 Y HN -0.019 nan 8.280 nan 0.000 0.556 53 K N 0.166 120.642 120.400 0.128 0.000 1.980 53 K HA -0.063 4.257 4.320 0.000 0.000 0.208 53 K C 1.564 178.196 176.600 0.053 0.000 1.043 53 K CA 0.981 57.323 56.287 0.091 0.000 0.938 53 K CB -0.762 31.799 32.500 0.102 0.000 0.724 53 K HN 0.305 nan 8.250 nan 0.000 0.438 54 N N 0.923 119.670 118.700 0.078 0.000 2.364 54 N HA -0.094 4.646 4.740 0.000 0.000 0.183 54 N C 0.145 175.693 175.510 0.063 0.000 1.022 54 N CA 0.537 53.641 53.050 0.089 0.000 0.883 54 N CB 0.104 38.698 38.487 0.177 0.000 0.965 54 N HN 0.104 nan 8.380 nan 0.000 0.438 55 A N 1.249 124.066 122.820 -0.005 0.000 2.431 55 A HA 0.261 4.582 4.320 0.000 0.000 0.318 55 A C -0.303 177.196 177.584 -0.141 0.000 1.330 55 A CA -0.604 51.401 52.037 -0.054 0.000 0.804 55 A CB 0.402 19.324 19.000 -0.130 0.000 1.135 55 A HN 0.076 nan 8.150 nan 0.000 0.483 56 E N 1.639 121.795 120.200 -0.072 0.000 2.652 56 E HA 0.090 4.440 4.350 0.000 0.000 0.255 56 E C 0.352 176.853 176.600 -0.164 0.000 0.952 56 E CA 1.143 57.490 56.400 -0.089 0.000 0.947 56 E CB 0.194 29.858 29.700 -0.059 0.000 0.912 56 E HN 0.654 nan 8.360 nan 0.000 0.489 57 T N 0.159 114.568 114.554 -0.241 0.000 3.633 57 T HA 0.175 4.525 4.350 0.000 0.000 0.278 57 T C -0.041 174.181 174.700 -0.798 0.000 0.991 57 T CA -0.786 61.066 62.100 -0.415 0.000 1.036 57 T CB 0.116 68.749 68.868 -0.391 0.000 1.148 57 T HN 0.138 nan 8.240 nan 0.000 0.501 58 K N 2.177 122.273 120.400 -0.507 0.000 2.180 58 K HA 0.370 4.690 4.320 0.000 0.000 0.251 58 K C 0.106 176.486 176.600 -0.367 0.000 1.014 58 K CA -0.615 55.398 56.287 -0.456 0.000 0.913 58 K CB 0.284 32.713 32.500 -0.119 0.000 1.008 58 K HN 0.547 nan 8.250 nan 0.000 0.490 59 N N 0.867 119.534 118.700 -0.055 0.000 2.426 59 N HA 0.285 5.025 4.740 0.000 0.000 0.275 59 N C -1.173 174.367 175.510 0.050 0.000 1.019 59 N CA -0.508 52.585 53.050 0.073 0.000 0.941 59 N CB 0.756 39.421 38.487 0.296 0.000 1.123 59 N HN 0.334 nan 8.380 nan 0.000 0.486 60 L N 1.659 122.893 121.223 0.017 0.000 2.329 60 L HA 0.486 4.826 4.340 0.000 0.000 0.279 60 L C -0.254 176.630 176.870 0.023 0.000 1.014 60 L CA -0.910 53.939 54.840 0.015 0.000 0.814 60 L CB 0.948 43.002 42.059 -0.008 0.000 1.257 60 L HN 0.662 nan 8.230 nan 0.000 0.424 72 E N 4.387 124.707 120.200 0.200 0.000 2.352 72 E HA 0.306 4.656 4.350 0.000 0.000 0.280 72 E C -1.952 174.884 176.600 0.395 0.000 0.930 72 E CA -0.879 55.715 56.400 0.324 0.000 0.765 72 E CB 1.550 31.365 29.700 0.192 0.000 1.219 72 E HN 0.425 nan 8.360 nan 0.000 0.434 73 L N 5.440 126.838 121.223 0.291 0.000 2.275 73 L HA 0.566 4.906 4.340 0.000 0.000 0.288 73 L C -1.294 175.615 176.870 0.065 0.000 1.046 73 L CA -0.202 54.634 54.840 -0.007 0.000 0.805 73 L CB 1.011 42.821 42.059 -0.414 0.000 1.193 73 L HN 0.519 nan 8.230 nan 0.000 0.426 74 I N 5.749 126.357 120.570 0.064 0.000 2.436 74 I HA 0.455 4.626 4.170 0.000 0.000 0.289 74 I C -0.997 175.157 176.117 0.063 0.000 1.010 74 I CA -0.835 60.537 61.300 0.120 0.000 1.098 74 I CB 1.992 40.063 38.000 0.119 0.000 1.266 74 I HN 0.221 nan 8.210 nan 0.000 0.434 75 V N 5.011 124.997 119.914 0.120 0.000 2.540 75 V HA 0.701 4.821 4.120 0.000 0.000 0.302 75 V C 0.015 176.195 176.094 0.143 0.000 1.035 75 V CA -0.553 61.793 62.300 0.076 0.000 0.873 75 V CB 1.770 33.614 31.823 0.036 0.000 0.992 75 V HN 0.820 nan 8.190 nan 0.000 0.428 76 A N 6.056 128.914 122.820 0.065 0.000 2.291 76 A HA 0.778 5.098 4.320 0.000 0.000 0.311 76 A C -0.594 177.037 177.584 0.079 0.000 1.224 76 A CA -0.522 51.565 52.037 0.084 0.000 0.821 76 A CB 0.506 19.491 19.000 -0.026 0.000 1.172 76 A HN 0.635 nan 8.150 nan 0.000 0.494 77 I N 3.969 124.610 120.570 0.118 0.000 2.322 77 I HA 0.329 4.499 4.170 0.000 0.000 0.292 77 I C 0.798 176.966 176.117 0.086 0.000 1.060 77 I CA 0.579 61.934 61.300 0.091 0.000 1.309 77 I CB -0.128 37.937 38.000 0.109 0.000 1.415 77 I HN 0.815 nan 8.210 nan 0.000 0.492 78 T N 2.084 116.685 114.554 0.078 0.000 2.778 78 T HA 0.688 5.038 4.350 0.000 0.000 0.293 78 T C 0.034 174.807 174.700 0.122 0.000 1.144 78 T CA -0.662 61.500 62.100 0.104 0.000 1.010 78 T CB 1.918 70.876 68.868 0.150 0.000 1.325 78 T HN 0.485 nan 8.240 nan 0.000 0.515 79 S N -0.533 115.286 115.700 0.199 0.000 2.713 79 S HA 0.589 5.059 4.470 0.000 0.000 0.296 79 S C -0.368 174.314 174.600 0.135 0.000 1.114 79 S CA -0.624 57.682 58.200 0.178 0.000 0.997 79 S CB 0.962 64.284 63.200 0.202 0.000 1.249 79 S HN 0.756 nan 8.310 nan 0.000 0.534 80 D N -0.529 119.920 120.400 0.080 0.000 2.489 80 D HA 0.234 4.874 4.640 0.000 0.000 0.231 80 D C -0.135 176.161 176.300 -0.007 0.000 1.114 80 D CA 0.117 54.115 54.000 -0.003 0.000 0.842 80 D CB 0.407 41.205 40.800 -0.004 0.000 1.133 80 D HN 0.403 nan 8.370 nan 0.000 0.506 81 K N 0.863 121.302 120.400 0.064 0.000 2.107 81 K HA 0.488 4.808 4.320 0.000 0.000 0.251 81 K C 0.678 177.347 176.600 0.115 0.000 1.012 81 K CA -0.325 56.003 56.287 0.067 0.000 0.920 81 K CB 1.334 33.881 32.500 0.078 0.000 1.033 81 K HN -0.081 nan 8.250 nan 0.000 0.478 82 G N -0.253 108.596 108.800 0.081 0.000 2.990 82 G HA2 0.413 4.373 3.960 0.000 0.000 0.208 82 G HA3 0.413 4.373 3.960 0.000 0.000 0.208 82 G C -0.424 174.527 174.900 0.086 0.000 1.334 82 G CA -1.012 44.152 45.100 0.107 0.000 1.024 82 G HN 0.648 nan 8.290 nan 0.000 0.574 83 L N -1.155 120.108 121.223 0.068 0.000 3.660 83 L HA -0.227 4.113 4.340 0.000 0.000 0.440 83 L C 1.003 177.892 176.870 0.031 0.000 1.262 83 L CA 0.187 55.053 54.840 0.043 0.000 0.837 83 L CB -1.967 40.110 42.059 0.030 0.000 1.689 83 L HN 0.699 nan 8.230 nan 0.000 0.890 84 C N -3.203 116.114 119.300 0.028 0.000 3.386 84 C HA 0.733 5.193 4.460 0.000 0.000 0.279 84 C C 1.599 176.573 174.990 -0.028 0.000 1.508 84 C CA -0.044 58.961 59.018 -0.021 0.000 1.801 84 C CB -0.253 27.442 27.740 -0.076 0.000 2.798 84 C HN 1.306 nan 8.230 nan 0.000 0.605 85 G N 2.269 111.077 108.800 0.013 0.000 2.520 85 G HA2 -0.125 3.835 3.960 0.000 0.000 0.248 85 G HA3 -0.125 3.835 3.960 0.000 0.000 0.248 85 G C 0.144 175.064 174.900 0.032 0.000 1.161 85 G CA 0.404 45.529 45.100 0.041 0.000 0.946 85 G HN 1.657 nan 8.290 nan 0.000 0.565 86 S N 0.655 116.396 115.700 0.069 0.000 2.497 86 S HA 0.656 5.126 4.470 0.000 0.000 0.193 86 S C 0.997 175.525 174.600 -0.120 0.000 1.360 86 S CA -0.144 58.090 58.200 0.056 0.000 1.204 86 S CB 0.468 63.770 63.200 0.170 0.000 1.171 86 S HN 0.622 nan 8.310 nan 0.000 0.502 87 I N 0.848 121.235 120.570 -0.305 0.000 3.616 87 I HA 0.092 4.262 4.170 0.000 0.000 0.296 87 I C 1.463 177.329 176.117 -0.419 0.000 1.226 87 I CA 0.605 61.579 61.300 -0.543 0.000 1.394 87 I CB -0.815 36.793 38.000 -0.653 0.000 1.171 87 I HN 0.552 nan 8.210 nan 0.000 0.442 88 H N -0.156 118.859 119.070 -0.092 0.000 2.539 88 H HA 0.274 4.830 4.556 0.000 0.000 0.267 88 H C 1.758 177.063 175.328 -0.037 0.000 0.982 88 H CA 0.352 56.366 56.048 -0.057 0.000 1.146 88 H CB 0.591 30.331 29.762 -0.037 0.000 1.382 88 H HN 0.159 nan 8.280 nan 0.000 0.577 89 S N 0.118 115.843 115.700 0.042 0.000 2.502 89 S HA -0.064 4.406 4.470 0.000 0.000 0.228 89 S C 2.093 176.710 174.600 0.029 0.000 1.061 89 S CA 0.110 58.336 58.200 0.043 0.000 0.935 89 S CB 0.530 63.761 63.200 0.051 0.000 0.809 89 S HN 0.214 nan 8.310 nan 0.000 0.510 90 Q N 1.540 121.347 119.800 0.011 0.000 2.079 90 Q HA 0.045 4.385 4.340 0.000 0.000 0.200 90 Q C 1.994 178.005 176.000 0.019 0.000 0.974 90 Q CA 1.229 57.056 55.803 0.041 0.000 0.840 90 Q CB -0.473 28.316 28.738 0.084 0.000 0.898 90 Q HN 0.396 nan 8.270 nan 0.000 0.430 91 L N -0.043 121.166 121.223 -0.025 0.000 2.109 91 L HA 0.153 4.493 4.340 0.000 0.000 0.207 91 L C 1.939 178.800 176.870 -0.014 0.000 1.086 91 L CA 1.987 56.824 54.840 -0.005 0.000 0.760 91 L CB -0.968 41.078 42.059 -0.022 0.000 0.910 91 L HN 0.234 nan 8.230 nan 0.000 0.437 92 A N -1.131 121.684 122.820 -0.008 0.000 2.216 92 A HA -0.177 4.143 4.320 0.000 0.000 0.214 92 A C 2.357 179.935 177.584 -0.011 0.000 1.160 92 A CA 1.550 53.578 52.037 -0.016 0.000 0.725 92 A CB -0.520 18.487 19.000 0.011 0.000 0.784 92 A HN 0.512 nan 8.150 nan 0.000 0.472 93 K N -0.823 119.582 120.400 0.009 0.000 2.244 93 K HA 0.238 4.558 4.320 0.000 0.000 0.200 93 K C 2.099 178.719 176.600 0.033 0.000 1.052 93 K CA 0.785 57.087 56.287 0.024 0.000 0.980 93 K CB -0.149 32.375 32.500 0.039 0.000 0.838 93 K HN 0.287 nan 8.250 nan 0.000 0.481 94 A N 0.939 123.789 122.820 0.049 0.000 1.855 94 A HA -0.087 4.233 4.320 0.000 0.000 0.215 94 A C 2.116 179.749 177.584 0.082 0.000 1.191 94 A CA 1.514 53.616 52.037 0.108 0.000 0.613 94 A CB -0.733 18.376 19.000 0.182 0.000 0.829 94 A HN 0.125 nan 8.150 nan 0.000 0.442 95 V N 0.165 120.004 119.914 -0.125 0.000 2.568 95 V HA -0.250 3.870 4.120 0.000 0.000 0.253 95 V C 2.628 178.634 176.094 -0.147 0.000 1.072 95 V CA 2.341 64.415 62.300 -0.378 0.000 1.084 95 V CB -0.931 30.568 31.823 -0.539 0.000 0.676 95 V HN 0.641 nan 8.190 nan 0.000 0.469 96 R N 0.454 120.909 120.500 -0.074 0.000 2.092 96 R HA -0.083 4.257 4.340 0.000 0.000 0.231 96 R C 2.397 178.690 176.300 -0.011 0.000 1.119 96 R CA 1.478 57.551 56.100 -0.046 0.000 0.970 96 R CB -0.284 30.014 30.300 -0.003 0.000 0.864 96 R HN 0.466 nan 8.270 nan 0.000 0.440 97 R N -1.682 118.842 120.500 0.040 0.000 2.062 97 R HA -0.109 4.231 4.340 0.000 0.000 0.229 97 R C 2.183 178.539 176.300 0.093 0.000 1.128 97 R CA 1.646 57.786 56.100 0.067 0.000 0.960 97 R CB -0.586 29.769 30.300 0.091 0.000 0.855 97 R HN 0.367 nan 8.270 nan 0.000 0.432 98 H N 0.497 119.594 119.070 0.045 0.000 2.521 98 H HA -0.036 4.520 4.556 0.000 0.000 0.286 98 H C 1.605 176.940 175.328 0.012 0.000 1.034 98 H CA 0.772 56.866 56.048 0.076 0.000 1.278 98 H CB 0.159 30.053 29.762 0.221 0.000 1.386 98 H HN 0.052 nan 8.280 nan 0.000 0.567 99 L N -0.228 120.940 121.223 -0.092 0.000 2.341 99 L HA 0.011 4.351 4.340 0.000 0.000 0.214 99 L C 1.372 178.136 176.870 -0.176 0.000 1.115 99 L CA 1.030 55.748 54.840 -0.205 0.000 0.820 99 L CB -0.312 41.572 42.059 -0.292 0.000 0.944 99 L HN 0.239 nan 8.230 nan 0.000 0.452 100 N N -0.099 118.542 118.700 -0.098 0.000 2.396 100 N HA -0.122 4.618 4.740 0.000 0.000 0.180 100 N C 0.994 176.473 175.510 -0.050 0.000 1.028 100 N CA 1.242 54.264 53.050 -0.046 0.000 0.893 100 N CB -0.079 38.406 38.487 -0.004 0.000 0.967 100 N HN 0.488 nan 8.380 nan 0.000 0.440 101 D N 0.578 120.925 120.400 -0.089 0.000 2.183 101 D HA -0.019 4.621 4.640 0.000 0.000 0.205 101 D C 0.116 176.356 176.300 -0.100 0.000 0.962 101 D CA 0.893 54.844 54.000 -0.082 0.000 0.849 101 D CB 0.239 40.990 40.800 -0.081 0.000 0.978 101 D HN 0.201 nan 8.370 nan 0.000 0.488 102 Q N 0.110 119.813 119.800 -0.161 0.000 3.300 102 Q HA 0.170 4.510 4.340 0.000 0.000 0.271 102 Q C -1.992 173.946 176.000 -0.104 0.000 0.926 102 Q CA -1.116 54.616 55.803 -0.119 0.000 0.788 102 Q CB 2.190 30.849 28.738 -0.131 0.000 1.385 102 Q HN 0.010 nan 8.270 nan 0.000 0.424 103 P HA -0.228 nan 4.420 nan 0.000 0.218 103 P C 0.395 177.684 177.300 -0.018 0.000 1.148 103 P CA 1.485 64.551 63.100 -0.056 0.000 0.822 103 P CB 0.332 32.040 31.700 0.014 0.000 0.784 104 N N 1.540 120.238 118.700 -0.004 0.000 2.149 104 N HA -0.126 4.614 4.740 0.000 0.000 0.188 104 N C 0.889 176.413 175.510 0.022 0.000 1.019 104 N CA 0.911 53.968 53.050 0.012 0.000 0.857 104 N CB -1.580 36.910 38.487 0.006 0.000 0.997 104 N HN 0.070 nan 8.380 nan 0.000 0.426 105 A N 0.863 123.692 122.820 0.015 0.000 2.537 105 A HA 0.018 4.338 4.320 0.000 0.000 0.260 105 A C -0.276 177.345 177.584 0.062 0.000 1.082 105 A CA -0.109 51.962 52.037 0.057 0.000 0.765 105 A CB -0.222 18.806 19.000 0.047 0.000 1.019 105 A HN 0.304 nan 8.150 nan 0.000 0.507 106 D N 1.386 121.856 120.400 0.117 0.000 2.362 106 D HA 0.410 5.050 4.640 0.000 0.000 0.242 106 D C 0.150 176.490 176.300 0.066 0.000 1.132 106 D CA 0.655 54.714 54.000 0.097 0.000 0.907 106 D CB 0.972 41.858 40.800 0.144 0.000 1.195 106 D HN 0.449 nan 8.370 nan 0.000 0.429 107 I N 0.251 120.837 120.570 0.027 0.000 2.608 107 I HA 0.251 4.421 4.170 0.000 0.000 0.295 107 I C -0.483 175.629 176.117 -0.009 0.000 1.049 107 I CA -0.980 60.318 61.300 -0.003 0.000 1.063 107 I CB 2.377 40.353 38.000 -0.040 0.000 1.248 107 I HN -0.066 nan 8.210 nan 0.000 0.424 108 V N 3.297 123.199 119.914 -0.020 0.000 2.380 108 V HA 0.169 4.290 4.120 0.000 0.000 0.268 108 V C 0.194 176.275 176.094 -0.022 0.000 1.008 108 V CA -0.657 61.630 62.300 -0.023 0.000 0.823 108 V CB 1.036 32.837 31.823 -0.037 0.000 1.053 108 V HN 0.892 nan 8.190 nan 0.000 0.446 109 T N 1.428 115.969 114.554 -0.022 0.000 2.918 109 T HA 0.612 4.963 4.350 0.000 0.000 0.302 109 T C -0.060 174.633 174.700 -0.012 0.000 1.045 109 T CA -0.226 61.863 62.100 -0.017 0.000 1.114 109 T CB 1.203 70.058 68.868 -0.022 0.000 0.965 109 T HN 0.353 nan 8.240 nan 0.000 0.540 110 I N 2.544 123.113 120.570 -0.002 0.000 2.377 110 I HA 0.566 4.736 4.170 0.000 0.000 0.282 110 I C 0.737 176.857 176.117 0.006 0.000 1.091 110 I CA -0.355 60.942 61.300 -0.004 0.000 1.207 110 I CB 0.274 38.270 38.000 -0.007 0.000 1.429 110 I HN 1.093 nan 8.210 nan 0.000 0.491 111 G N 3.488 112.286 108.800 -0.003 0.000 2.026 111 G HA2 -0.096 3.864 3.960 0.000 0.000 0.208 111 G HA3 -0.096 3.864 3.960 0.000 0.000 0.208 111 G C -0.145 174.739 174.900 -0.026 0.000 1.640 111 G CA -0.707 44.392 45.100 -0.003 0.000 0.946 111 G HN 0.457 nan 8.290 nan 0.000 0.709 112 D N 1.215 121.593 120.400 -0.035 0.000 2.228 112 D HA -0.125 4.515 4.640 0.000 0.000 0.203 112 D C 2.111 178.365 176.300 -0.076 0.000 0.988 112 D CA 1.519 55.491 54.000 -0.046 0.000 0.864 112 D CB 0.321 41.097 40.800 -0.041 0.000 0.928 112 D HN 0.423 nan 8.370 nan 0.000 0.469 113 K N 0.181 120.510 120.400 -0.118 0.000 2.007 113 K HA -0.034 4.286 4.320 0.000 0.000 0.206 113 K C 2.045 178.527 176.600 -0.196 0.000 1.047 113 K CA 0.792 56.938 56.287 -0.234 0.000 0.937 113 K CB -0.881 31.333 32.500 -0.477 0.000 0.718 113 K HN 0.170 nan 8.250 nan 0.000 0.438 114 I N 1.392 121.897 120.570 -0.109 0.000 2.454 114 I HA -0.172 3.998 4.170 0.000 0.000 0.254 114 I C 2.027 178.127 176.117 -0.029 0.000 1.156 114 I CA 1.386 62.674 61.300 -0.020 0.000 1.433 114 I CB -0.323 37.702 38.000 0.043 0.000 1.082 114 I HN 0.266 nan 8.210 nan 0.000 0.432 115 K N 0.236 120.614 120.400 -0.037 0.000 2.001 115 K HA -0.242 4.078 4.320 0.000 0.000 0.214 115 K C 2.093 178.678 176.600 -0.025 0.000 1.050 115 K CA 2.319 58.590 56.287 -0.028 0.000 0.934 115 K CB -0.249 32.234 32.500 -0.028 0.000 0.718 115 K HN 0.300 nan 8.250 nan 0.000 0.443 116 M N 0.758 120.336 119.600 -0.036 0.000 2.267 116 M HA -0.190 4.290 4.480 0.000 0.000 0.263 116 M C 2.145 178.433 176.300 -0.020 0.000 1.063 116 M CA 1.245 56.527 55.300 -0.030 0.000 1.090 116 M CB -0.153 32.422 32.600 -0.041 0.000 1.392 116 M HN 0.186 nan 8.290 nan 0.000 0.422 117 Q N 0.343 120.130 119.800 -0.021 0.000 2.050 117 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 117 Q C 1.997 178.001 176.000 0.006 0.000 0.980 117 Q CA 1.470 57.271 55.803 -0.004 0.000 0.840 117 Q CB -0.343 28.398 28.738 0.005 0.000 0.898 117 Q HN 0.454 nan 8.270 nan 0.000 0.424 118 L N -0.289 120.935 121.223 0.003 0.000 2.477 118 L HA 0.010 4.350 4.340 0.000 0.000 0.220 118 L C 1.904 178.795 176.870 0.035 0.000 1.106 118 L CA 0.333 55.184 54.840 0.019 0.000 0.851 118 L CB -0.500 41.554 42.059 -0.008 0.000 0.994 118 L HN 0.108 nan 8.230 nan 0.000 0.462 119 L N -0.326 120.906 121.223 0.014 0.000 2.450 119 L HA -0.103 4.238 4.340 0.000 0.000 0.224 119 L C 2.499 179.374 176.870 0.008 0.000 1.149 119 L CA 1.464 56.311 54.840 0.012 0.000 0.816 119 L CB -0.542 41.516 42.059 -0.002 0.000 0.932 119 L HN 0.233 nan 8.230 nan 0.000 0.449 120 R N -1.938 118.567 120.500 0.008 0.000 2.128 120 R HA -0.058 4.282 4.340 0.000 0.000 0.211 120 R C 2.173 178.465 176.300 -0.012 0.000 1.067 120 R CA 1.244 57.342 56.100 -0.003 0.000 1.010 120 R CB -0.167 30.132 30.300 -0.002 0.000 0.922 120 R HN 0.391 nan 8.270 nan 0.000 0.457 121 T N -0.958 113.610 114.554 0.023 0.000 2.809 121 T HA -0.055 4.295 4.350 0.000 0.000 0.260 121 T C -0.225 174.404 174.700 -0.120 0.000 1.039 121 T CA 1.025 63.141 62.100 0.026 0.000 1.141 121 T CB 0.043 69.022 68.868 0.185 0.000 0.869 121 T HN 0.342 nan 8.240 nan 0.000 0.437 122 H N 0.510 119.571 119.070 -0.015 0.000 2.538 122 H HA 0.327 4.883 4.556 0.000 0.000 0.239 122 H C -2.185 173.136 175.328 -0.012 0.000 1.401 122 H CA -1.494 54.546 56.048 -0.013 0.000 1.499 122 H CB 1.616 31.368 29.762 -0.016 0.000 1.624 122 H HN 0.183 nan 8.280 nan 0.000 0.524 123 P HA -0.091 nan 4.420 nan 0.000 0.242 123 P C 0.918 178.238 177.300 0.033 0.000 1.197 123 P CA 0.682 63.798 63.100 0.028 0.000 0.765 123 P CB 0.844 32.545 31.700 0.002 0.000 0.936 124 N N 0.934 119.665 118.700 0.051 0.000 2.182 124 N HA -0.067 4.673 4.740 0.000 0.000 0.186 124 N C 1.445 176.988 175.510 0.055 0.000 1.036 124 N CA 0.777 53.856 53.050 0.048 0.000 0.850 124 N CB -0.398 38.120 38.487 0.052 0.000 1.010 124 N HN -0.098 nan 8.380 nan 0.000 0.432 125 N N 1.207 119.952 118.700 0.075 0.000 2.132 125 N HA -0.129 4.611 4.740 0.000 0.000 0.191 125 N C 0.452 175.985 175.510 0.038 0.000 1.015 125 N CA 0.545 53.628 53.050 0.054 0.000 0.864 125 N CB -0.200 38.307 38.487 0.034 0.000 1.006 125 N HN 0.403 nan 8.380 nan 0.000 0.430 126 I N 1.455 122.044 120.570 0.032 0.000 2.587 126 I HA -0.046 4.124 4.170 0.000 0.000 0.284 126 I C 1.076 177.205 176.117 0.020 0.000 1.134 126 I CA 0.646 61.957 61.300 0.018 0.000 1.410 126 I CB 0.480 38.487 38.000 0.012 0.000 1.392 126 I HN -0.038 nan 8.210 nan 0.000 0.545 127 K N 5.732 126.142 120.400 0.017 0.000 2.554 127 K HA 0.377 4.697 4.320 0.000 0.000 0.211 127 K C -0.980 175.626 176.600 0.009 0.000 1.226 127 K CA -0.308 55.990 56.287 0.019 0.000 1.025 127 K CB 1.092 33.613 32.500 0.035 0.000 1.021 127 K HN 0.382 nan 8.250 nan 0.000 0.600 128 L N 0.051 121.274 121.223 -0.000 0.000 2.703 128 L HA 0.345 4.686 4.340 0.000 0.000 0.257 128 L C -1.998 174.863 176.870 -0.014 0.000 0.923 128 L CA -0.077 54.758 54.840 -0.009 0.000 0.936 128 L CB 2.201 44.252 42.059 -0.013 0.000 1.482 128 L HN -0.075 nan 8.230 nan 0.000 0.432 129 S N 4.366 120.056 115.700 -0.016 0.000 2.595 129 S HA 0.852 5.322 4.470 0.000 0.000 0.281 129 S C -1.297 173.290 174.600 -0.022 0.000 1.117 129 S CA -0.625 57.564 58.200 -0.019 0.000 0.873 129 S CB 2.011 65.201 63.200 -0.017 0.000 1.108 129 S HN 0.472 nan 8.310 nan 0.000 0.477 130 I N 2.505 123.062 120.570 -0.023 0.000 2.646 130 I HA 0.574 4.744 4.170 0.000 0.000 0.299 130 I C -0.392 175.712 176.117 -0.023 0.000 1.036 130 I CA -0.703 60.582 61.300 -0.026 0.000 1.074 130 I CB 1.897 39.878 38.000 -0.031 0.000 1.258 130 I HN 0.606 nan 8.210 nan 0.000 0.430 131 N N 1.876 120.562 118.700 -0.024 0.000 2.235 131 N HA 0.642 5.382 4.740 0.000 0.000 0.293 131 N C -0.196 175.300 175.510 -0.022 0.000 1.083 131 N CA 0.258 53.295 53.050 -0.021 0.000 0.801 131 N CB 2.191 40.666 38.487 -0.021 0.000 1.559 131 N HN 0.860 nan 8.380 nan 0.000 0.472 132 G N 2.295 111.085 108.800 -0.018 0.000 2.392 132 G HA2 -0.116 3.844 3.960 0.000 0.000 0.215 132 G HA3 -0.116 3.844 3.960 0.000 0.000 0.215 132 G C -0.015 174.867 174.900 -0.030 0.000 1.097 132 G CA 0.128 45.216 45.100 -0.020 0.000 0.840 132 G HN 0.463 nan 8.290 nan 0.000 0.492 133 I N -0.748 119.806 120.570 -0.026 0.000 4.530 133 I HA 0.171 4.341 4.170 0.000 0.000 0.318 133 I C 2.489 178.573 176.117 -0.055 0.000 1.257 133 I CA 1.173 62.441 61.300 -0.054 0.000 1.301 133 I CB -0.674 37.296 38.000 -0.051 0.000 1.297 133 I HN 0.295 nan 8.210 nan 0.000 0.451 134 G N 1.944 110.756 108.800 0.020 0.000 2.535 134 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 134 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 134 G C 1.585 176.562 174.900 0.128 0.000 1.122 134 G CA 0.447 45.614 45.100 0.112 0.000 0.769 134 G HN 0.337 nan 8.290 nan 0.000 0.549 135 K N 0.019 120.438 120.400 0.032 0.000 1.965 135 K HA -0.010 4.310 4.320 0.000 0.000 0.220 135 K C 0.481 177.107 176.600 0.044 0.000 1.046 135 K CA 1.246 57.554 56.287 0.037 0.000 0.974 135 K CB -0.089 32.411 32.500 -0.001 0.000 0.738 135 K HN 0.231 nan 8.250 nan 0.000 0.444 136 D N -1.189 119.165 120.400 -0.077 0.000 2.621 136 D HA 0.331 4.971 4.640 0.000 0.000 0.255 136 D C -0.933 175.087 176.300 -0.466 0.000 1.122 136 D CA -0.503 53.428 54.000 -0.116 0.000 1.096 136 D CB 1.168 41.934 40.800 -0.057 0.000 1.282 136 D HN 0.175 nan 8.370 nan 0.000 0.619 137 A N 1.363 123.960 122.820 -0.371 0.000 2.488 137 A HA 0.383 4.703 4.320 0.000 0.000 0.249 137 A C -2.027 175.381 177.584 -0.293 0.000 1.083 137 A CA -0.686 51.075 52.037 -0.461 0.000 0.768 137 A CB -0.384 18.556 19.000 -0.100 0.000 1.017 137 A HN 0.263 nan 8.150 nan 0.000 0.496 138 P HA 0.305 nan 4.420 nan 0.000 0.272 138 P C -0.102 177.148 177.300 -0.083 0.000 1.223 138 P CA 0.098 63.098 63.100 -0.166 0.000 0.784 138 P CB 0.992 32.604 31.700 -0.146 0.000 0.923 139 T N -2.201 112.321 114.554 -0.052 0.000 2.907 139 T HA 0.321 4.671 4.350 0.000 0.000 0.290 139 T C 0.614 175.339 174.700 0.042 0.000 1.066 139 T CA -0.600 61.504 62.100 0.006 0.000 1.012 139 T CB 0.793 69.666 68.868 0.009 0.000 1.184 139 T HN 0.153 nan 8.240 nan 0.000 0.522 140 F N 0.889 120.800 119.950 -0.065 0.000 2.269 140 F HA -0.013 4.514 4.527 0.000 0.000 0.301 140 F C 2.649 178.414 175.800 -0.058 0.000 1.082 140 F CA 1.455 59.413 58.000 -0.070 0.000 1.360 140 F CB -0.231 38.733 39.000 -0.060 0.000 1.041 140 F HN 0.666 nan 8.300 nan 0.000 0.512 141 Q N 0.850 120.634 119.800 -0.026 0.000 2.096 141 Q HA -0.224 4.117 4.340 0.000 0.000 0.204 141 Q C 1.867 177.769 176.000 -0.163 0.000 0.982 141 Q CA 2.234 57.979 55.803 -0.097 0.000 0.850 141 Q CB -0.176 28.546 28.738 -0.026 0.000 0.901 141 Q HN 0.595 nan 8.270 nan 0.000 0.422 142 E N -0.662 119.456 120.200 -0.137 0.000 2.140 142 E HA -0.041 4.310 4.350 0.000 0.000 0.191 142 E C 2.030 178.522 176.600 -0.181 0.000 0.973 142 E CA 0.693 57.011 56.400 -0.136 0.000 0.829 142 E CB -0.038 29.601 29.700 -0.101 0.000 0.781 142 E HN 0.157 nan 8.360 nan 0.000 0.466 143 S N 0.818 116.391 115.700 -0.211 0.000 2.356 143 S HA -0.152 4.318 4.470 0.000 0.000 0.223 143 S C 2.135 176.529 174.600 -0.343 0.000 1.032 143 S CA 1.220 59.282 58.200 -0.229 0.000 1.005 143 S CB -0.152 62.955 63.200 -0.156 0.000 0.867 143 S HN 0.323 nan 8.310 nan 0.000 0.449 144 A N 0.878 123.340 122.820 -0.597 0.000 2.015 144 A HA 0.047 4.367 4.320 0.000 0.000 0.219 144 A C 2.075 179.463 177.584 -0.327 0.000 1.163 144 A CA 1.396 53.068 52.037 -0.608 0.000 0.646 144 A CB -0.643 17.781 19.000 -0.960 0.000 0.806 144 A HN 0.553 nan 8.150 nan 0.000 0.448 145 L N -0.094 120.971 121.223 -0.264 0.000 2.109 145 L HA -0.005 4.335 4.340 0.000 0.000 0.207 145 L C 2.133 178.921 176.870 -0.137 0.000 1.086 145 L CA 1.509 56.249 54.840 -0.168 0.000 0.760 145 L CB -0.380 41.597 42.059 -0.136 0.000 0.910 145 L HN 0.431 nan 8.230 nan 0.000 0.437 146 I N -0.425 120.058 120.570 -0.145 0.000 2.202 146 I HA -0.227 3.943 4.170 0.000 0.000 0.242 146 I C 2.517 178.561 176.117 -0.121 0.000 1.091 146 I CA 1.100 62.330 61.300 -0.117 0.000 1.368 146 I CB -0.755 37.179 38.000 -0.111 0.000 1.058 146 I HN 0.297 nan 8.210 nan 0.000 0.410 147 A N 0.391 123.119 122.820 -0.154 0.000 2.070 147 A HA -0.278 4.042 4.320 0.000 0.000 0.220 147 A C 1.915 179.416 177.584 -0.139 0.000 1.159 147 A CA 2.157 54.098 52.037 -0.160 0.000 0.656 147 A CB -0.666 18.215 19.000 -0.199 0.000 0.800 147 A HN 0.485 nan 8.150 nan 0.000 0.453 148 D N -0.387 119.938 120.400 -0.124 0.000 2.117 148 D HA -0.121 4.519 4.640 0.000 0.000 0.198 148 D C 1.853 178.115 176.300 -0.063 0.000 0.982 148 D CA 1.187 55.133 54.000 -0.090 0.000 0.828 148 D CB 0.029 40.778 40.800 -0.085 0.000 0.967 148 D HN 0.172 nan 8.370 nan 0.000 0.464 149 K N 0.041 120.402 120.400 -0.064 0.000 2.217 149 K HA 0.021 4.342 4.320 0.000 0.000 0.202 149 K C 2.085 178.661 176.600 -0.040 0.000 1.051 149 K CA 0.270 56.531 56.287 -0.044 0.000 0.952 149 K CB -0.240 32.233 32.500 -0.045 0.000 0.736 149 K HN 0.348 nan 8.250 nan 0.000 0.453 150 L N 0.518 121.705 121.223 -0.060 0.000 2.465 150 L HA -0.038 4.302 4.340 0.000 0.000 0.224 150 L C 1.764 178.613 176.870 -0.034 0.000 1.145 150 L CA 0.581 55.383 54.840 -0.064 0.000 0.834 150 L CB -0.158 41.843 42.059 -0.097 0.000 0.944 150 L HN 0.061 nan 8.230 nan 0.000 0.451 151 L N -2.592 118.620 121.223 -0.019 0.000 2.701 151 L HA 0.134 4.474 4.340 0.000 0.000 0.238 151 L C 1.937 178.830 176.870 0.039 0.000 1.106 151 L CA 0.019 54.876 54.840 0.028 0.000 0.898 151 L CB 0.424 42.492 42.059 0.015 0.000 1.188 151 L HN 0.041 nan 8.230 nan 0.000 0.508 152 S N -0.794 114.917 115.700 0.018 0.000 2.510 152 S HA -0.008 4.462 4.470 0.000 0.000 0.230 152 S C 1.469 176.085 174.600 0.027 0.000 1.066 152 S CA 0.571 58.783 58.200 0.021 0.000 0.941 152 S CB 0.630 63.833 63.200 0.005 0.000 0.829 152 S HN 0.181 nan 8.310 nan 0.000 0.530 153 V N 0.935 120.861 119.914 0.020 0.000 3.523 153 V HA 0.220 4.340 4.120 0.000 0.000 0.255 153 V C 1.277 177.395 176.094 0.040 0.000 1.226 153 V CA 0.532 62.847 62.300 0.025 0.000 1.092 153 V CB 0.125 31.955 31.823 0.012 0.000 0.817 153 V HN 0.281 nan 8.190 nan 0.000 0.458 154 M N -0.427 119.194 119.600 0.034 0.000 2.447 154 M HA 0.330 4.811 4.480 0.000 0.000 0.266 154 M C 0.597 176.967 176.300 0.118 0.000 1.120 154 M CA 0.567 55.894 55.300 0.045 0.000 1.166 154 M CB -0.367 32.213 32.600 -0.033 0.000 1.349 154 M HN 0.138 nan 8.290 nan 0.000 0.463 155 K N 0.235 120.699 120.400 0.107 0.000 3.898 155 K HA -0.139 4.181 4.320 0.000 0.000 0.282 155 K C 0.544 177.299 176.600 0.259 0.000 1.014 155 K CA 0.747 57.137 56.287 0.172 0.000 0.848 155 K CB -2.436 30.172 32.500 0.179 0.000 1.469 155 K HN 0.438 nan 8.250 nan 0.000 0.446 156 A N -0.037 122.884 122.820 0.169 0.000 2.167 156 A HA 0.124 4.444 4.320 0.000 0.000 0.214 156 A C 2.142 179.959 177.584 0.388 0.000 1.151 156 A CA 1.510 53.643 52.037 0.159 0.000 0.735 156 A CB 0.004 19.053 19.000 0.080 0.000 0.802 156 A HN 0.603 nan 8.150 nan 0.000 0.467 157 G N -0.053 108.971 108.800 0.375 0.000 2.471 157 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 157 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 157 G C 1.616 176.556 174.900 0.066 0.000 1.125 157 G CA 1.797 47.018 45.100 0.202 0.000 0.775 157 G HN 0.637 nan 8.290 nan 0.000 0.548 158 T N -2.354 112.308 114.554 0.179 0.000 2.978 158 T HA 0.095 4.445 4.350 0.000 0.000 0.262 158 T C 0.930 175.682 174.700 0.087 0.000 1.063 158 T CA -0.214 61.942 62.100 0.093 0.000 1.140 158 T CB -0.290 68.612 68.868 0.057 0.000 0.886 158 T HN 0.103 nan 8.240 nan 0.000 0.470 159 Y N 3.265 123.575 120.300 0.016 0.000 2.729 159 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 159 Y C -1.344 174.555 175.900 -0.001 0.000 1.208 159 Y CA -2.249 55.867 58.100 0.026 0.000 1.521 159 Y CB 0.096 38.594 38.460 0.064 0.000 1.233 159 Y HN 0.142 nan 8.280 nan 0.000 0.539 160 P HA -0.136 nan 4.420 nan 0.000 0.216 160 P C -0.212 177.150 177.300 0.103 0.000 1.153 160 P CA 1.427 64.566 63.100 0.065 0.000 0.848 160 P CB 0.397 32.123 31.700 0.044 0.000 0.787 161 K N -0.240 120.247 120.400 0.145 0.000 2.482 161 K HA 0.472 4.792 4.320 0.000 0.000 0.251 161 K C -1.410 175.286 176.600 0.160 0.000 0.936 161 K CA -0.609 55.765 56.287 0.145 0.000 0.791 161 K CB 1.291 33.872 32.500 0.136 0.000 1.213 161 K HN -0.163 nan 8.250 nan 0.000 0.428 162 I N 2.986 123.626 120.570 0.117 0.000 2.465 162 I HA 0.279 4.449 4.170 0.000 0.000 0.291 162 I C -0.386 175.751 176.117 0.033 0.000 1.014 162 I CA -0.804 60.554 61.300 0.096 0.000 1.093 162 I CB 2.161 40.225 38.000 0.108 0.000 1.267 162 I HN 0.654 nan 8.210 nan 0.000 0.431 163 S N 6.565 122.304 115.700 0.066 0.000 2.532 163 S HA 0.756 5.226 4.470 0.000 0.000 0.301 163 S C -0.800 173.837 174.600 0.062 0.000 1.083 163 S CA -0.794 57.414 58.200 0.013 0.000 1.025 163 S CB 2.286 65.521 63.200 0.059 0.000 1.056 163 S HN 0.350 nan 8.310 nan 0.000 0.494 164 I N 1.847 122.378 120.570 -0.064 0.000 2.545 164 I HA 0.505 4.675 4.170 0.000 0.000 0.292 164 I C -1.426 174.674 176.117 -0.028 0.000 1.040 164 I CA -0.855 60.468 61.300 0.038 0.000 1.068 164 I CB 1.593 39.562 38.000 -0.052 0.000 1.251 164 I HN 0.659 nan 8.210 nan 0.000 0.424 165 F N 6.601 126.598 119.950 0.078 0.000 2.477 165 F HA 0.565 5.093 4.527 0.000 0.000 0.335 165 F C -0.147 175.769 175.800 0.194 0.000 1.130 165 F CA -0.664 57.400 58.000 0.106 0.000 0.948 165 F CB 1.334 40.347 39.000 0.022 0.000 1.154 165 F HN 0.360 nan 8.300 nan 0.000 0.439 166 Y N 0.207 120.542 120.300 0.059 0.000 2.625 166 Y HA 0.570 5.120 4.550 0.000 0.000 0.338 166 Y C -1.417 174.487 175.900 0.007 0.000 1.123 166 Y CA -2.126 55.989 58.100 0.025 0.000 1.046 166 Y CB 1.003 39.459 38.460 -0.006 0.000 1.299 166 Y HN 0.376 nan 8.280 nan 0.000 0.464 167 N N 2.450 121.109 118.700 -0.068 0.000 2.439 167 N HA 0.103 4.843 4.740 0.000 0.000 0.249 167 N C -1.549 173.886 175.510 -0.126 0.000 1.003 167 N CA -0.268 52.686 53.050 -0.160 0.000 0.942 167 N CB 1.250 39.646 38.487 -0.152 0.000 1.115 167 N HN 0.708 nan 8.380 nan 0.000 0.505 168 D N 3.128 123.397 120.400 -0.219 0.000 2.347 168 D HA 0.158 4.798 4.640 0.000 0.000 0.235 168 D C -2.299 174.003 176.300 0.003 0.000 1.149 168 D CA -1.686 52.254 54.000 -0.100 0.000 0.850 168 D CB 1.260 41.953 40.800 -0.178 0.000 1.061 168 D HN 0.225 nan 8.370 nan 0.000 0.487 169 P HA -0.001 nan 4.420 nan 0.000 0.268 169 P C 1.046 178.367 177.300 0.036 0.000 1.282 169 P CA -0.236 62.901 63.100 0.062 0.000 0.880 169 P CB 1.043 32.774 31.700 0.051 0.000 0.971 170 V N 2.080 122.010 119.914 0.026 0.000 2.548 170 V HA -0.058 4.062 4.120 0.000 0.000 0.249 170 V C 1.412 177.504 176.094 -0.004 0.000 1.055 170 V CA 1.692 63.993 62.300 0.001 0.000 1.065 170 V CB -0.399 31.413 31.823 -0.018 0.000 0.681 170 V HN 0.651 nan 8.190 nan 0.000 0.462 171 S N -1.576 114.122 115.700 -0.003 0.000 2.636 171 S HA 0.272 4.742 4.470 0.000 0.000 0.268 171 S C 0.854 175.453 174.600 -0.001 0.000 1.159 171 S CA 0.149 58.343 58.200 -0.009 0.000 0.815 171 S CB 1.629 64.813 63.200 -0.027 0.000 1.130 171 S HN 0.326 nan 8.310 nan 0.000 0.471 172 S N 0.861 116.558 115.700 -0.006 0.000 2.561 172 S HA 0.196 4.666 4.470 0.000 0.000 0.225 172 S C 1.027 175.623 174.600 -0.006 0.000 0.977 172 S CA 0.446 58.645 58.200 -0.001 0.000 0.926 172 S CB -0.515 62.682 63.200 -0.005 0.000 0.769 172 S HN 0.575 nan 8.310 nan 0.000 0.533 173 L N 1.485 122.692 121.223 -0.027 0.000 3.016 173 L HA 0.384 4.724 4.340 0.000 0.000 0.267 173 L C 0.082 176.886 176.870 -0.109 0.000 1.182 173 L CA -0.219 54.591 54.840 -0.049 0.000 0.997 173 L CB 0.464 42.494 42.059 -0.048 0.000 1.354 173 L HN 0.398 nan 8.230 nan 0.000 0.569 174 S N -0.038 115.592 115.700 -0.117 0.000 2.537 174 S HA 0.722 5.192 4.470 0.000 0.000 0.270 174 S C -0.885 173.621 174.600 -0.155 0.000 1.142 174 S CA -0.743 57.304 58.200 -0.256 0.000 0.870 174 S CB 2.025 65.099 63.200 -0.210 0.000 1.112 174 S HN 0.105 nan 8.310 nan 0.000 0.466 175 F N -0.634 119.289 119.950 -0.044 0.000 2.611 175 F HA 0.963 5.490 4.527 0.000 0.000 0.324 175 F C -0.443 175.321 175.800 -0.060 0.000 1.061 175 F CA -1.203 56.765 58.000 -0.054 0.000 0.954 175 F CB 1.220 40.184 39.000 -0.059 0.000 1.301 175 F HN 0.662 nan 8.300 nan 0.000 0.482 176 E N 2.233 122.569 120.200 0.228 0.000 2.260 176 E HA 0.466 4.817 4.350 0.000 0.000 0.266 176 E C -2.984 173.631 176.600 0.025 0.000 0.887 176 E CA -2.735 53.727 56.400 0.104 0.000 0.777 176 E CB 2.146 31.846 29.700 -0.000 0.000 1.205 176 E HN 0.384 nan 8.360 nan 0.000 0.414 177 P HA 0.106 nan 4.420 nan 0.000 0.268 177 P C -0.731 176.454 177.300 -0.192 0.000 1.204 177 P CA -0.174 62.884 63.100 -0.070 0.000 0.768 177 P CB 1.141 32.853 31.700 0.020 0.000 0.842 178 S N 1.256 116.708 115.700 -0.414 0.000 2.568 178 S HA 0.461 4.931 4.470 0.000 0.000 0.293 178 S C -0.668 173.649 174.600 -0.473 0.000 1.089 178 S CA -0.607 57.255 58.200 -0.564 0.000 0.945 178 S CB 1.927 64.497 63.200 -1.050 0.000 1.077 178 S HN 0.541 nan 8.310 nan 0.000 0.485 179 E N 1.637 121.640 120.200 -0.329 0.000 2.272 179 E HA 0.514 4.864 4.350 0.000 0.000 0.269 179 E C -1.691 174.802 176.600 -0.178 0.000 0.877 179 E CA -0.798 55.355 56.400 -0.411 0.000 0.755 179 E CB 0.983 30.240 29.700 -0.737 0.000 1.192 179 E HN 0.619 nan 8.360 nan 0.000 0.422 180 K N 3.548 123.856 120.400 -0.153 0.000 2.565 180 K HA 0.518 4.838 4.320 0.000 0.000 0.249 180 K C -2.873 173.584 176.600 -0.239 0.000 0.958 180 K CA -1.902 54.294 56.287 -0.150 0.000 0.806 180 K CB 2.104 34.552 32.500 -0.086 0.000 1.194 180 K HN 0.192 nan 8.250 nan 0.000 0.434 181 P HA 0.173 nan 4.420 nan 0.000 0.274 181 P C -0.485 176.520 177.300 -0.491 0.000 1.231 181 P CA -0.460 62.407 63.100 -0.388 0.000 0.790 181 P CB 0.643 32.043 31.700 -0.499 0.000 0.951 182 I N 2.575 122.934 120.570 -0.351 0.000 2.464 182 I HA 0.226 4.397 4.170 0.000 0.000 0.277 182 I C 0.106 176.197 176.117 -0.044 0.000 1.040 182 I CA -0.978 60.202 61.300 -0.201 0.000 1.153 182 I CB -0.514 37.468 38.000 -0.030 0.000 1.274 182 I HN 0.142 nan 8.210 nan 0.000 0.469 183 F N 5.088 125.150 119.950 0.188 0.000 2.578 183 F HA 0.076 4.603 4.527 0.000 0.000 0.376 183 F C 1.269 177.200 175.800 0.217 0.000 1.085 183 F CA -0.171 57.938 58.000 0.183 0.000 1.260 183 F CB -0.057 39.070 39.000 0.211 0.000 1.095 183 F HN 0.529 nan 8.300 nan 0.000 0.573 184 N N 1.647 120.446 118.700 0.164 0.000 2.476 184 N HA 0.519 5.259 4.740 0.000 0.000 0.287 184 N C 0.791 176.181 175.510 -0.200 0.000 1.262 184 N CA -0.176 52.645 53.050 -0.382 0.000 0.980 184 N CB 0.152 38.171 38.487 -0.780 0.000 1.163 184 N HN 0.488 nan 8.380 nan 0.000 0.592 185 A N -0.039 122.567 122.820 -0.356 0.000 1.865 185 A HA -0.253 4.067 4.320 0.000 0.000 0.217 185 A C 1.946 179.459 177.584 -0.118 0.000 1.191 185 A CA 2.021 53.989 52.037 -0.116 0.000 0.623 185 A CB -1.119 17.834 19.000 -0.080 0.000 0.826 185 A HN 0.828 nan 8.150 nan 0.000 0.444 186 K N -1.005 119.310 120.400 -0.142 0.000 2.218 186 K HA -0.150 4.171 4.320 0.000 0.000 0.205 186 K C 1.322 177.862 176.600 -0.100 0.000 1.046 186 K CA 1.775 57.998 56.287 -0.106 0.000 0.933 186 K CB -0.218 32.228 32.500 -0.090 0.000 0.728 186 K HN 0.495 nan 8.250 nan 0.000 0.454 187 T N 0.531 115.036 114.554 -0.081 0.000 3.065 187 T HA 0.132 4.482 4.350 0.000 0.000 0.252 187 T C 1.544 176.150 174.700 -0.156 0.000 1.099 187 T CA 0.253 62.305 62.100 -0.080 0.000 1.063 187 T CB 0.100 68.983 68.868 0.024 0.000 0.948 187 T HN 0.183 nan 8.240 nan 0.000 0.506 188 I N 0.873 121.348 120.570 -0.159 0.000 2.500 188 I HA -0.045 4.125 4.170 0.000 0.000 0.252 188 I C 2.352 178.161 176.117 -0.514 0.000 1.142 188 I CA 1.012 62.156 61.300 -0.260 0.000 1.451 188 I CB -0.174 37.726 38.000 -0.166 0.000 1.093 188 I HN 0.138 nan 8.210 nan 0.000 0.430 189 E N 1.117 121.063 120.200 -0.425 0.000 2.028 189 E HA -0.188 4.162 4.350 0.000 0.000 0.190 189 E C 1.895 178.303 176.600 -0.321 0.000 0.984 189 E CA 0.988 57.103 56.400 -0.474 0.000 0.800 189 E CB -0.226 29.326 29.700 -0.245 0.000 0.758 189 E HN 0.430 nan 8.360 nan 0.000 0.448 190 Q N 0.722 120.401 119.800 -0.202 0.000 2.557 190 Q HA 0.068 4.408 4.340 0.000 0.000 0.217 190 Q C -0.287 175.633 176.000 -0.133 0.000 0.978 190 Q CA 0.036 55.761 55.803 -0.130 0.000 0.950 190 Q CB -0.007 28.674 28.738 -0.096 0.000 0.991 190 Q HN 0.000 nan 8.270 nan 0.000 0.533 191 S N 2.538 118.125 115.700 -0.188 0.000 2.466 191 S HA 0.029 4.499 4.470 0.000 0.000 0.286 191 S C -1.574 173.003 174.600 -0.037 0.000 1.221 191 S CA -1.009 57.103 58.200 -0.147 0.000 1.091 191 S CB 0.689 63.780 63.200 -0.182 0.000 0.956 191 S HN 0.153 nan 8.310 nan 0.000 0.501 192 P HA -0.095 nan 4.420 nan 0.000 0.218 192 P C 0.046 177.365 177.300 0.030 0.000 1.154 192 P CA 1.086 64.182 63.100 -0.006 0.000 0.872 192 P CB 0.148 31.833 31.700 -0.024 0.000 0.790 193 S N -1.313 114.407 115.700 0.034 0.000 2.695 193 S HA 0.294 4.764 4.470 0.000 0.000 0.275 193 S C -0.020 174.690 174.600 0.183 0.000 1.203 193 S CA -0.437 57.796 58.200 0.056 0.000 1.061 193 S CB -0.543 62.661 63.200 0.007 0.000 1.152 193 S HN 0.044 nan 8.310 nan 0.000 0.495 194 F N 1.837 121.802 119.950 0.025 0.000 2.729 194 F HA 0.336 4.863 4.527 0.000 0.000 0.304 194 F C 1.913 177.782 175.800 0.115 0.000 1.008 194 F CA 0.379 58.442 58.000 0.106 0.000 1.188 194 F CB -0.465 38.569 39.000 0.058 0.000 0.980 194 F HN 0.541 nan 8.300 nan 0.000 0.627 195 G N 1.085 109.892 108.800 0.012 0.000 2.448 195 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 195 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 195 G C 1.596 176.405 174.900 -0.151 0.000 1.127 195 G CA 0.730 45.775 45.100 -0.093 0.000 0.766 195 G HN 0.313 nan 8.290 nan 0.000 0.552 196 K N -0.780 119.510 120.400 -0.183 0.000 2.283 196 K HA 0.024 4.344 4.320 0.000 0.000 0.202 196 K C -0.277 176.083 176.600 -0.400 0.000 1.048 196 K CA 0.237 56.337 56.287 -0.312 0.000 0.948 196 K CB -0.018 32.226 32.500 -0.428 0.000 0.742 196 K HN 0.303 nan 8.250 nan 0.000 0.458 197 F N 1.713 121.571 119.950 -0.153 0.000 2.385 197 F HA 0.170 4.697 4.527 0.000 0.000 0.360 197 F C 0.498 176.161 175.800 -0.229 0.000 1.122 197 F CA -1.337 56.577 58.000 -0.143 0.000 1.090 197 F CB 0.953 39.915 39.000 -0.063 0.000 1.150 197 F HN -0.099 nan 8.300 nan 0.000 0.472 198 E N 4.541 124.762 120.200 0.036 0.000 2.413 198 E HA 0.308 4.658 4.350 0.000 0.000 0.263 198 E C -0.863 175.709 176.600 -0.047 0.000 1.015 198 E CA 0.135 56.517 56.400 -0.030 0.000 0.916 198 E CB 0.739 30.433 29.700 -0.010 0.000 0.947 198 E HN 0.725 nan 8.360 nan 0.000 0.440 199 I N 2.957 123.485 120.570 -0.070 0.000 2.785 199 I HA 0.166 4.336 4.170 0.000 0.000 0.293 199 I C -1.903 174.208 176.117 -0.009 0.000 1.446 199 I CA -0.762 60.511 61.300 -0.045 0.000 1.028 199 I CB 2.029 39.994 38.000 -0.059 0.000 1.349 199 I HN 0.482 nan 8.210 nan 0.000 0.438 200 D N 5.644 126.050 120.400 0.009 0.000 2.349 200 D HA 0.237 4.877 4.640 0.000 0.000 0.232 200 D C -0.205 176.118 176.300 0.038 0.000 1.071 200 D CA -0.199 53.812 54.000 0.018 0.000 0.832 200 D CB 1.997 42.801 40.800 0.007 0.000 1.086 200 D HN 0.445 nan 8.370 nan 0.000 0.504 201 T N 2.014 116.597 114.554 0.049 0.000 4.492 201 T HA 0.059 4.409 4.350 0.000 0.000 0.222 201 T C 0.364 175.088 174.700 0.039 0.000 0.836 201 T CA 0.037 62.172 62.100 0.058 0.000 0.900 201 T CB 0.157 69.064 68.868 0.065 0.000 1.399 201 T HN 0.323 nan 8.240 nan 0.000 0.877 202 D N 0.665 121.084 120.400 0.031 0.000 2.318 202 D HA 0.176 4.816 4.640 0.000 0.000 0.294 202 D C 1.483 177.794 176.300 0.020 0.000 1.091 202 D CA -0.080 53.933 54.000 0.022 0.000 0.883 202 D CB 0.300 41.109 40.800 0.015 0.000 1.545 202 D HN 0.458 nan 8.370 nan 0.000 0.513 203 A N 0.846 123.678 122.820 0.020 0.000 2.545 203 A HA 0.223 4.543 4.320 0.000 0.000 0.277 203 A C 0.032 177.629 177.584 0.022 0.000 1.301 203 A CA -0.253 51.793 52.037 0.014 0.000 0.935 203 A CB -0.535 18.466 19.000 0.003 0.000 1.093 203 A HN 0.044 nan 8.150 nan 0.000 0.519 204 N N -0.920 117.800 118.700 0.034 0.000 2.707 204 N HA -0.175 4.565 4.740 0.000 0.000 0.253 204 N C 0.786 176.326 175.510 0.050 0.000 0.998 204 N CA 0.801 53.878 53.050 0.044 0.000 0.751 204 N CB -1.797 36.716 38.487 0.043 0.000 0.920 204 N HN 0.264 nan 8.380 nan 0.000 0.539 205 V N -0.167 119.778 119.914 0.051 0.000 2.282 205 V HA -0.225 3.895 4.120 0.000 0.000 0.249 205 V C -0.314 175.823 176.094 0.071 0.000 1.057 205 V CA 2.350 64.677 62.300 0.046 0.000 1.032 205 V CB -0.891 30.961 31.823 0.048 0.000 0.645 205 V HN 0.380 nan 8.190 nan 0.000 0.447 206 P HA -0.099 nan 4.420 nan 0.000 0.217 206 P C 1.618 178.986 177.300 0.113 0.000 1.150 206 P CA 1.111 64.261 63.100 0.083 0.000 0.832 206 P CB -0.128 31.587 31.700 0.026 0.000 0.787 207 R N 0.061 120.621 120.500 0.099 0.000 2.081 207 R HA -0.079 4.261 4.340 0.000 0.000 0.235 207 R C 1.450 177.853 176.300 0.172 0.000 1.131 207 R CA 1.345 57.523 56.100 0.130 0.000 0.960 207 R CB -1.591 28.764 30.300 0.091 0.000 0.856 207 R HN 0.321 nan 8.270 nan 0.000 0.436 208 D N 0.514 120.987 120.400 0.121 0.000 2.347 208 D HA -0.051 4.589 4.640 0.000 0.000 0.213 208 D C 1.806 178.189 176.300 0.138 0.000 0.985 208 D CA 0.232 54.295 54.000 0.106 0.000 0.879 208 D CB 0.085 40.910 40.800 0.043 0.000 0.919 208 D HN 0.046 nan 8.370 nan 0.000 0.526 209 L N -0.078 121.247 121.223 0.171 0.000 2.162 209 L HA 0.024 4.364 4.340 0.000 0.000 0.205 209 L C 1.862 178.929 176.870 0.328 0.000 1.086 209 L CA 0.941 55.915 54.840 0.224 0.000 0.778 209 L CB -0.439 41.733 42.059 0.188 0.000 0.928 209 L HN -0.145 nan 8.230 nan 0.000 0.446 210 F N 1.064 121.111 119.950 0.162 0.000 2.084 210 F HA -0.165 4.362 4.527 0.000 0.000 0.296 210 F C 2.226 178.108 175.800 0.138 0.000 1.111 210 F CA 1.889 59.980 58.000 0.152 0.000 1.224 210 F CB -0.390 38.680 39.000 0.117 0.000 0.991 210 F HN 0.213 nan 8.300 nan 0.000 0.471 211 E N -1.784 118.420 120.200 0.006 0.000 2.463 211 E HA -0.231 4.119 4.350 0.000 0.000 0.201 211 E C 1.274 177.881 176.600 0.012 0.000 1.045 211 E CA 0.996 57.335 56.400 -0.102 0.000 0.872 211 E CB -0.264 29.458 29.700 0.036 0.000 0.797 211 E HN 0.622 nan 8.360 nan 0.000 0.538 212 Y N 0.139 120.421 120.300 -0.029 0.000 2.506 212 Y HA 0.012 4.562 4.550 0.000 0.000 0.287 212 Y C 2.295 178.226 175.900 0.050 0.000 1.147 212 Y CA 1.006 59.134 58.100 0.048 0.000 1.241 212 Y CB 0.032 38.537 38.460 0.076 0.000 1.279 212 Y HN -0.146 nan 8.280 nan 0.000 0.527 213 T N 1.788 116.404 114.554 0.104 0.000 2.720 213 T HA -0.215 4.135 4.350 0.000 0.000 0.268 213 T C 1.764 176.394 174.700 -0.116 0.000 1.037 213 T CA 1.772 63.884 62.100 0.020 0.000 1.144 213 T CB -0.673 68.319 68.868 0.206 0.000 0.864 213 T HN 0.252 nan 8.240 nan 0.000 0.444 214 L N 1.005 122.112 121.223 -0.194 0.000 2.187 214 L HA 0.049 4.389 4.340 0.000 0.000 0.213 214 L C 2.406 179.149 176.870 -0.211 0.000 1.100 214 L CA 1.480 56.161 54.840 -0.264 0.000 0.765 214 L CB -0.824 40.941 42.059 -0.490 0.000 0.904 214 L HN 0.235 nan 8.230 nan 0.000 0.437 215 A N -0.863 121.843 122.820 -0.190 0.000 1.861 215 A HA -0.097 4.223 4.320 0.000 0.000 0.212 215 A C 2.092 179.650 177.584 -0.043 0.000 1.199 215 A CA 1.249 53.195 52.037 -0.153 0.000 0.613 215 A CB -0.561 18.332 19.000 -0.178 0.000 0.846 215 A HN 0.524 nan 8.150 nan 0.000 0.446 216 N N -0.000 118.653 118.700 -0.078 0.000 2.084 216 N HA -0.148 4.592 4.740 0.000 0.000 0.190 216 N C 1.810 177.241 175.510 -0.132 0.000 1.030 216 N CA 1.411 54.397 53.050 -0.108 0.000 0.849 216 N CB -0.388 37.913 38.487 -0.310 0.000 1.012 216 N HN 0.396 nan 8.380 nan 0.000 0.423 217 Q N 0.850 120.549 119.800 -0.168 0.000 2.135 217 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 217 Q C 2.059 177.928 176.000 -0.217 0.000 0.981 217 Q CA 0.957 56.638 55.803 -0.204 0.000 0.856 217 Q CB -0.493 28.120 28.738 -0.208 0.000 0.902 217 Q HN 0.490 nan 8.270 nan 0.000 0.425 218 M N -0.179 119.318 119.600 -0.171 0.000 2.175 218 M HA -0.153 4.328 4.480 0.000 0.000 0.264 218 M C 1.902 178.126 176.300 -0.126 0.000 1.063 218 M CA 1.081 56.289 55.300 -0.153 0.000 1.119 218 M CB -0.003 32.517 32.600 -0.134 0.000 1.377 218 M HN 0.232 nan 8.290 nan 0.000 0.415 219 L N -0.074 121.098 121.223 -0.085 0.000 2.141 219 L HA -0.082 4.258 4.340 0.000 0.000 0.209 219 L C 1.917 178.746 176.870 -0.069 0.000 1.094 219 L CA 1.853 56.669 54.840 -0.041 0.000 0.763 219 L CB -0.697 41.405 42.059 0.072 0.000 0.908 219 L HN 0.249 nan 8.230 nan 0.000 0.437 220 T N -0.559 113.924 114.554 -0.118 0.000 3.055 220 T HA 0.072 4.422 4.350 0.000 0.000 0.265 220 T C 1.783 176.366 174.700 -0.195 0.000 1.111 220 T CA 0.806 62.826 62.100 -0.133 0.000 1.118 220 T CB -0.134 68.642 68.868 -0.154 0.000 0.909 220 T HN 0.486 nan 8.240 nan 0.000 0.501 221 A N 1.415 124.067 122.820 -0.280 0.000 1.878 221 A HA 0.147 4.467 4.320 0.000 0.000 0.213 221 A C 2.226 179.782 177.584 -0.046 0.000 1.192 221 A CA 0.823 52.642 52.037 -0.363 0.000 0.619 221 A CB -0.417 18.322 19.000 -0.436 0.000 0.837 221 A HN 0.412 nan 8.150 nan 0.000 0.446 222 M N -0.359 119.219 119.600 -0.036 0.000 2.123 222 M HA -0.023 4.457 4.480 0.000 0.000 0.263 222 M C 2.464 178.800 176.300 0.061 0.000 1.069 222 M CA 1.385 56.698 55.300 0.021 0.000 1.133 222 M CB -0.389 32.196 32.600 -0.025 0.000 1.356 222 M HN 0.404 nan 8.290 nan 0.000 0.415 223 A N -0.312 122.524 122.820 0.026 0.000 2.015 223 A HA -0.192 4.128 4.320 0.000 0.000 0.219 223 A C 2.049 179.702 177.584 0.115 0.000 1.163 223 A CA 1.596 53.670 52.037 0.061 0.000 0.646 223 A CB -0.630 18.383 19.000 0.023 0.000 0.806 223 A HN 0.605 nan 8.150 nan 0.000 0.448 224 Q N -1.106 118.753 119.800 0.098 0.000 2.204 224 Q HA 0.022 4.362 4.340 0.000 0.000 0.198 224 Q C 1.870 177.964 176.000 0.157 0.000 0.946 224 Q CA 0.886 56.765 55.803 0.126 0.000 0.859 224 Q CB -0.231 28.591 28.738 0.140 0.000 0.946 224 Q HN 0.543 nan 8.270 nan 0.000 0.474 225 G N -0.487 108.424 108.800 0.186 0.000 2.744 225 G HA2 -0.216 3.744 3.960 0.000 0.000 0.211 225 G HA3 -0.216 3.744 3.960 0.000 0.000 0.211 225 G C 0.908 175.888 174.900 0.133 0.000 1.143 225 G CA 0.169 45.362 45.100 0.155 0.000 0.788 225 G HN 0.388 nan 8.290 nan 0.000 0.534 226 Y N 1.689 122.002 120.300 0.022 0.000 2.269 226 Y HA 0.278 4.828 4.550 0.000 0.000 0.294 226 Y C 2.694 178.597 175.900 0.006 0.000 1.120 226 Y CA 0.713 58.817 58.100 0.007 0.000 1.159 226 Y CB -0.208 38.258 38.460 0.009 0.000 1.024 226 Y HN 0.180 nan 8.280 nan 0.000 0.532 227 A N 0.064 122.904 122.820 0.033 0.000 2.125 227 A HA 0.011 4.332 4.320 0.000 0.000 0.219 227 A C 2.218 179.763 177.584 -0.064 0.000 1.156 227 A CA 1.493 53.501 52.037 -0.049 0.000 0.671 227 A CB -1.125 17.894 19.000 0.032 0.000 0.794 227 A HN 0.530 nan 8.150 nan 0.000 0.459 228 A N -0.574 122.222 122.820 -0.040 0.000 2.030 228 A HA 0.068 4.388 4.320 0.000 0.000 0.215 228 A C 1.916 179.446 177.584 -0.090 0.000 1.164 228 A CA 1.162 53.180 52.037 -0.030 0.000 0.697 228 A CB -0.238 18.754 19.000 -0.013 0.000 0.827 228 A HN 0.646 nan 8.150 nan 0.000 0.457 229 E N 0.367 120.477 120.200 -0.150 0.000 2.028 229 E HA -0.122 4.228 4.350 0.000 0.000 0.190 229 E C 1.784 178.280 176.600 -0.174 0.000 0.984 229 E CA 1.079 57.370 56.400 -0.181 0.000 0.800 229 E CB -0.250 29.348 29.700 -0.171 0.000 0.758 229 E HN 0.574 nan 8.360 nan 0.000 0.448 230 I N 1.193 121.608 120.570 -0.260 0.000 2.194 230 I HA -0.288 3.882 4.170 0.000 0.000 0.246 230 I C 2.527 178.579 176.117 -0.107 0.000 1.093 230 I CA 1.129 62.302 61.300 -0.212 0.000 1.355 230 I CB -0.270 37.556 38.000 -0.288 0.000 1.046 230 I HN 0.127 nan 8.210 nan 0.000 0.413 231 S N 0.525 116.177 115.700 -0.079 0.000 2.368 231 S HA -0.123 4.347 4.470 0.000 0.000 0.225 231 S C 2.205 176.814 174.600 0.015 0.000 1.030 231 S CA 1.338 59.525 58.200 -0.020 0.000 0.999 231 S CB -0.247 62.957 63.200 0.006 0.000 0.844 231 S HN 0.565 nan 8.310 nan 0.000 0.459 232 A N 1.466 124.305 122.820 0.031 0.000 1.929 232 A HA 0.011 4.331 4.320 0.000 0.000 0.216 232 A C 2.028 179.628 177.584 0.026 0.000 1.176 232 A CA 1.207 53.292 52.037 0.081 0.000 0.628 232 A CB -0.438 18.624 19.000 0.103 0.000 0.816 232 A HN 0.415 nan 8.150 nan 0.000 0.444 233 R N -0.407 120.081 120.500 -0.019 0.000 2.189 233 R HA -0.047 4.293 4.340 0.000 0.000 0.223 233 R C 2.262 178.555 176.300 -0.012 0.000 1.092 233 R CA 1.276 57.364 56.100 -0.020 0.000 0.989 233 R CB -0.204 30.071 30.300 -0.042 0.000 0.876 233 R HN 0.530 nan 8.270 nan 0.000 0.457 234 R N -0.146 120.345 120.500 -0.015 0.000 2.153 234 R HA -0.074 4.267 4.340 0.000 0.000 0.218 234 R C 1.538 177.838 176.300 -0.001 0.000 1.072 234 R CA 1.483 57.576 56.100 -0.011 0.000 0.990 234 R CB -0.086 30.203 30.300 -0.017 0.000 0.889 234 R HN 0.174 nan 8.270 nan 0.000 0.452 235 N N 0.243 118.948 118.700 0.007 0.000 2.290 235 N HA -0.008 4.732 4.740 0.000 0.000 0.179 235 N C 1.510 177.028 175.510 0.014 0.000 1.016 235 N CA 1.276 54.332 53.050 0.011 0.000 0.871 235 N CB 0.051 38.549 38.487 0.018 0.000 0.987 235 N HN 0.264 nan 8.380 nan 0.000 0.431 236 A N 0.810 123.642 122.820 0.019 0.000 1.865 236 A HA -0.108 4.212 4.320 0.000 0.000 0.217 236 A C 1.944 179.536 177.584 0.014 0.000 1.191 236 A CA 1.517 53.566 52.037 0.021 0.000 0.623 236 A CB -0.499 18.515 19.000 0.023 0.000 0.826 236 A HN 0.319 nan 8.150 nan 0.000 0.444 237 M N -0.278 119.328 119.600 0.010 0.000 2.619 237 M HA -0.024 4.456 4.480 0.000 0.000 0.251 237 M C 1.382 177.686 176.300 0.006 0.000 1.106 237 M CA 1.264 56.569 55.300 0.008 0.000 1.086 237 M CB -1.209 31.395 32.600 0.006 0.000 1.465 237 M HN 0.571 nan 8.290 nan 0.000 0.506 238 D N 1.077 121.480 120.400 0.005 0.000 2.120 238 D HA -0.108 4.532 4.640 0.000 0.000 0.202 238 D C 1.629 177.931 176.300 0.004 0.000 0.972 238 D CA 1.186 55.188 54.000 0.003 0.000 0.837 238 D CB 0.152 40.953 40.800 0.001 0.000 0.989 238 D HN 0.191 nan 8.370 nan 0.000 0.469 239 N N 0.246 118.949 118.700 0.006 0.000 2.270 239 N HA -0.043 4.697 4.740 0.000 0.000 0.181 239 N C 1.704 177.220 175.510 0.009 0.000 1.016 239 N CA 0.990 54.044 53.050 0.006 0.000 0.870 239 N CB -0.225 38.265 38.487 0.006 0.000 0.979 239 N HN 0.256 nan 8.380 nan 0.000 0.431 240 A N 0.909 123.735 122.820 0.011 0.000 1.902 240 A HA -0.081 4.239 4.320 0.000 0.000 0.217 240 A C 2.479 180.071 177.584 0.013 0.000 1.181 240 A CA 1.576 53.621 52.037 0.014 0.000 0.623 240 A CB -0.609 18.400 19.000 0.015 0.000 0.818 240 A HN 0.231 nan 8.150 nan 0.000 0.443 241 S N -0.519 115.187 115.700 0.010 0.000 2.402 241 S HA -0.116 4.354 4.470 0.000 0.000 0.229 241 S C 1.974 176.580 174.600 0.009 0.000 1.021 241 S CA 1.687 59.893 58.200 0.009 0.000 0.974 241 S CB -0.150 63.054 63.200 0.007 0.000 0.800 241 S HN 0.607 nan 8.310 nan 0.000 0.484 242 K N 2.237 122.641 120.400 0.007 0.000 2.062 242 K HA 0.088 4.409 4.320 0.000 0.000 0.205 242 K C 1.698 178.302 176.600 0.006 0.000 1.051 242 K CA 1.134 57.424 56.287 0.005 0.000 0.941 242 K CB -0.260 32.241 32.500 0.002 0.000 0.719 242 K HN 0.160 nan 8.250 nan 0.000 0.440 243 N N 0.426 119.131 118.700 0.009 0.000 2.109 243 N HA -0.085 4.655 4.740 0.000 0.000 0.188 243 N C 1.712 177.233 175.510 0.019 0.000 1.034 243 N CA 1.470 54.526 53.050 0.011 0.000 0.846 243 N CB -0.441 38.054 38.487 0.013 0.000 1.010 243 N HN 0.282 nan 8.380 nan 0.000 0.425 244 A N 0.981 123.816 122.820 0.025 0.000 1.902 244 A HA -0.011 4.309 4.320 0.000 0.000 0.217 244 A C 2.372 179.977 177.584 0.036 0.000 1.181 244 A CA 1.978 54.037 52.037 0.037 0.000 0.623 244 A CB -1.214 17.804 19.000 0.030 0.000 0.818 244 A HN 0.369 nan 8.150 nan 0.000 0.443 245 G N -0.279 108.535 108.800 0.022 0.000 2.421 245 G HA2 -0.306 3.654 3.960 0.000 0.000 0.216 245 G HA3 -0.306 3.654 3.960 0.000 0.000 0.216 245 G C 1.302 176.212 174.900 0.017 0.000 1.171 245 G CA 1.451 46.562 45.100 0.018 0.000 0.775 245 G HN 0.578 nan 8.290 nan 0.000 0.543 246 D N -0.419 119.987 120.400 0.009 0.000 2.224 246 D HA -0.038 4.602 4.640 0.000 0.000 0.205 246 D C 2.328 178.621 176.300 -0.012 0.000 0.965 246 D CA 0.642 54.640 54.000 -0.003 0.000 0.852 246 D CB -0.223 40.572 40.800 -0.009 0.000 0.947 246 D HN 0.302 nan 8.370 nan 0.000 0.494 247 M N -0.296 119.307 119.600 0.005 0.000 2.229 247 M HA -0.083 4.397 4.480 0.000 0.000 0.264 247 M C 1.569 177.900 176.300 0.051 0.000 1.063 247 M CA 1.187 56.487 55.300 0.001 0.000 1.114 247 M CB -0.005 32.643 32.600 0.080 0.000 1.387 247 M HN 0.102 nan 8.290 nan 0.000 0.420 248 I N 0.430 121.047 120.570 0.078 0.000 2.315 248 I HA -0.286 3.885 4.170 0.000 0.000 0.248 248 I C 1.556 177.710 176.117 0.062 0.000 1.117 248 I CA 0.880 62.239 61.300 0.098 0.000 1.404 248 I CB -0.748 37.286 38.000 0.057 0.000 1.071 248 I HN 0.346 nan 8.210 nan 0.000 0.419 249 N N 1.049 119.762 118.700 0.022 0.000 2.550 249 N HA -0.055 4.685 4.740 0.000 0.000 0.186 249 N C 1.709 177.209 175.510 -0.016 0.000 1.110 249 N CA 0.689 53.744 53.050 0.008 0.000 0.912 249 N CB 0.063 38.550 38.487 -0.001 0.000 0.968 249 N HN 0.494 nan 8.380 nan 0.000 0.448 250 R N -0.702 119.760 120.500 -0.063 0.000 2.103 250 R HA 0.109 4.450 4.340 0.000 0.000 0.212 250 R C 1.449 177.660 176.300 -0.147 0.000 1.107 250 R CA 0.390 56.399 56.100 -0.152 0.000 1.025 250 R CB -0.267 29.862 30.300 -0.285 0.000 0.929 250 R HN 0.129 nan 8.270 nan 0.000 0.456 251 Y N 1.728 122.043 120.300 0.025 0.000 2.293 251 Y HA -0.167 4.383 4.550 0.001 0.000 0.291 251 Y C 2.733 178.672 175.900 0.065 0.000 1.137 251 Y CA 1.392 59.515 58.100 0.038 0.000 1.202 251 Y CB -0.443 38.030 38.460 0.022 0.000 0.990 251 Y HN 0.123 nan 8.280 nan 0.000 0.537 252 S N -0.280 115.528 115.700 0.180 0.000 2.419 252 S HA -0.173 4.297 4.470 0.000 0.000 0.233 252 S C 1.857 176.556 174.600 0.165 0.000 1.016 252 S CA 1.371 59.664 58.200 0.156 0.000 0.974 252 S CB -0.907 62.348 63.200 0.091 0.000 0.786 252 S HN 0.506 nan 8.310 nan 0.000 0.492 253 I N 0.448 121.081 120.570 0.106 0.000 2.406 253 I HA -0.042 4.128 4.170 0.000 0.000 0.249 253 I C 1.897 178.068 176.117 0.089 0.000 1.122 253 I CA 0.668 62.013 61.300 0.075 0.000 1.431 253 I CB -0.344 37.673 38.000 0.028 0.000 1.087 253 I HN 0.254 nan 8.210 nan 0.000 0.424 254 L N -0.296 120.999 121.223 0.121 0.000 2.275 254 L HA -0.202 4.138 4.340 0.000 0.000 0.215 254 L C 2.354 179.317 176.870 0.156 0.000 1.119 254 L CA 1.547 56.466 54.840 0.131 0.000 0.790 254 L CB -0.988 41.183 42.059 0.186 0.000 0.919 254 L HN 0.234 nan 8.230 nan 0.000 0.443 255 Y N 0.045 120.386 120.300 0.069 0.000 2.439 255 Y HA -0.109 4.440 4.550 -0.001 0.000 0.292 255 Y C 2.248 178.167 175.900 0.031 0.000 1.130 255 Y CA 0.950 59.078 58.100 0.048 0.000 1.254 255 Y CB -0.082 38.407 38.460 0.047 0.000 1.000 255 Y HN 0.267 nan 8.280 nan 0.000 0.554 256 N N 0.357 119.049 118.700 -0.012 0.000 2.124 256 N HA -0.106 4.634 4.740 0.000 0.000 0.188 256 N C 1.865 177.313 175.510 -0.104 0.000 1.045 256 N CA 1.435 54.431 53.050 -0.089 0.000 0.846 256 N CB -0.508 37.979 38.487 -0.000 0.000 1.020 256 N HN 0.335 nan 8.380 nan 0.000 0.432 257 R N 0.350 120.824 120.500 -0.043 0.000 2.139 257 R HA -0.059 4.282 4.340 0.000 0.000 0.243 257 R C 1.831 178.097 176.300 -0.057 0.000 1.145 257 R CA 1.434 57.512 56.100 -0.037 0.000 0.976 257 R CB -0.426 29.869 30.300 -0.009 0.000 0.866 257 R HN 0.272 nan 8.270 nan 0.000 0.449 258 T N 0.033 114.542 114.554 -0.075 0.000 3.014 258 T HA -0.033 4.317 4.350 0.000 0.000 0.263 258 T C 1.683 176.290 174.700 -0.154 0.000 1.078 258 T CA 0.606 62.657 62.100 -0.083 0.000 1.135 258 T CB 0.011 68.856 68.868 -0.038 0.000 0.895 258 T HN 0.280 nan 8.240 nan 0.000 0.480 259 R N 1.120 121.454 120.500 -0.276 0.000 2.062 259 R HA -0.040 4.300 4.340 0.000 0.000 0.229 259 R C 2.389 178.595 176.300 -0.156 0.000 1.128 259 R CA 1.283 57.204 56.100 -0.298 0.000 0.960 259 R CB -0.101 29.921 30.300 -0.462 0.000 0.855 259 R HN 0.417 nan 8.270 nan 0.000 0.432 260 Q N -0.230 119.496 119.800 -0.123 0.000 2.124 260 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 260 Q C 2.107 178.074 176.000 -0.056 0.000 0.977 260 Q CA 1.582 57.341 55.803 -0.074 0.000 0.850 260 Q CB -0.112 28.593 28.738 -0.055 0.000 0.901 260 Q HN 0.429 nan 8.270 nan 0.000 0.429 261 A N 0.428 123.215 122.820 -0.056 0.000 1.902 261 A HA -0.139 4.181 4.320 0.000 0.000 0.217 261 A C 2.311 179.874 177.584 -0.036 0.000 1.181 261 A CA 1.392 53.407 52.037 -0.038 0.000 0.623 261 A CB -0.606 18.375 19.000 -0.031 0.000 0.818 261 A HN 0.220 nan 8.150 nan 0.000 0.443 262 V N 0.140 120.026 119.914 -0.047 0.000 2.515 262 V HA -0.213 3.907 4.120 0.000 0.000 0.250 262 V C 2.322 178.397 176.094 -0.032 0.000 1.058 262 V CA 1.734 64.012 62.300 -0.037 0.000 1.064 262 V CB -0.665 31.134 31.823 -0.041 0.000 0.675 262 V HN 0.560 nan 8.190 nan 0.000 0.461 263 I N -0.127 120.420 120.570 -0.039 0.000 2.353 263 I HA -0.167 4.003 4.170 0.000 0.000 0.248 263 I C 2.452 178.556 176.117 -0.022 0.000 1.119 263 I CA 1.506 62.788 61.300 -0.030 0.000 1.417 263 I CB -0.480 37.500 38.000 -0.034 0.000 1.078 263 I HN 0.276 nan 8.210 nan 0.000 0.421 264 T N 0.464 115.004 114.554 -0.023 0.000 2.896 264 T HA -0.046 4.304 4.350 0.000 0.000 0.263 264 T C 1.743 176.434 174.700 -0.014 0.000 1.050 264 T CA 0.923 63.013 62.100 -0.017 0.000 1.140 264 T CB -0.158 68.700 68.868 -0.017 0.000 0.877 264 T HN 0.268 nan 8.240 nan 0.000 0.457 265 N N 1.850 120.541 118.700 -0.015 0.000 2.106 265 N HA -0.111 4.629 4.740 0.000 0.000 0.188 265 N C 1.970 177.474 175.510 -0.010 0.000 1.029 265 N CA 1.380 54.423 53.050 -0.011 0.000 0.848 265 N CB -0.345 38.136 38.487 -0.011 0.000 1.007 265 N HN 0.718 nan 8.380 nan 0.000 0.423 266 E N 0.547 120.740 120.200 -0.011 0.000 2.204 266 E HA -0.147 4.203 4.350 0.000 0.000 0.195 266 E C 1.879 178.474 176.600 -0.007 0.000 0.990 266 E CA 0.699 57.094 56.400 -0.008 0.000 0.821 266 E CB -0.292 29.403 29.700 -0.009 0.000 0.750 266 E HN 0.144 nan 8.360 nan 0.000 0.477 267 L N 0.997 122.215 121.223 -0.009 0.000 2.179 267 L HA -0.037 4.303 4.340 0.000 0.000 0.208 267 L C 2.192 179.058 176.870 -0.006 0.000 1.096 267 L CA 0.933 55.769 54.840 -0.007 0.000 0.779 267 L CB 0.042 42.096 42.059 -0.008 0.000 0.922 267 L HN 0.034 nan 8.230 nan 0.000 0.443 268 V N -0.270 119.640 119.914 -0.006 0.000 2.427 268 V HA -0.238 3.882 4.120 0.000 0.000 0.248 268 V C 2.128 178.219 176.094 -0.004 0.000 1.051 268 V CA 1.865 64.162 62.300 -0.005 0.000 1.048 268 V CB -0.710 31.109 31.823 -0.005 0.000 0.666 268 V HN 0.446 nan 8.190 nan 0.000 0.456 269 D N 0.074 120.472 120.400 -0.004 0.000 2.144 269 D HA -0.082 4.558 4.640 0.000 0.000 0.200 269 D C 2.105 178.404 176.300 -0.003 0.000 0.978 269 D CA 1.234 55.232 54.000 -0.003 0.000 0.833 269 D CB -0.005 40.793 40.800 -0.003 0.000 0.961 269 D HN 0.404 nan 8.370 nan 0.000 0.470 270 I N 1.020 121.588 120.570 -0.003 0.000 2.252 270 I HA -0.210 3.960 4.170 0.000 0.000 0.245 270 I C 2.210 178.325 176.117 -0.003 0.000 1.102 270 I CA 0.591 61.889 61.300 -0.003 0.000 1.385 270 I CB -0.071 37.927 38.000 -0.003 0.000 1.064 270 I HN -0.030 nan 8.210 nan 0.000 0.414 271 I N 0.445 121.014 120.570 -0.003 0.000 2.353 271 I HA -0.169 4.002 4.170 0.000 0.000 0.248 271 I C 2.519 178.634 176.117 -0.002 0.000 1.119 271 I CA 1.561 62.859 61.300 -0.003 0.000 1.417 271 I CB -1.614 36.384 38.000 -0.003 0.000 1.078 271 I HN 0.196 nan 8.210 nan 0.000 0.421 272 T N 0.823 115.376 114.554 -0.002 0.000 2.915 272 T HA -0.041 4.309 4.350 0.000 0.000 0.269 272 T C 1.849 176.548 174.700 -0.002 0.000 1.071 272 T CA 1.285 63.384 62.100 -0.002 0.000 1.132 272 T CB -0.419 68.448 68.868 -0.002 0.000 0.878 272 T HN 0.522 nan 8.240 nan 0.000 0.479 273 G N 0.378 109.177 108.800 -0.002 0.000 2.511 273 G HA2 0.178 4.138 3.960 0.000 0.000 0.217 273 G HA3 0.178 4.138 3.960 0.000 0.000 0.217 273 G C 1.488 176.387 174.900 -0.001 0.000 1.133 273 G CA 0.680 45.779 45.100 -0.001 0.000 0.792 273 G HN 0.551 nan 8.290 nan 0.000 0.539 274 A N 0.036 122.856 122.820 -0.001 0.000 2.063 274 A HA 0.371 4.691 4.320 0.000 0.000 0.211 274 A C 2.194 179.777 177.584 -0.001 0.000 1.177 274 A CA 1.036 53.072 52.037 -0.001 0.000 0.759 274 A CB 0.100 19.099 19.000 -0.001 0.000 0.857 274 A HN 0.153 nan 8.150 nan 0.000 0.468 275 S N 0.566 116.266 115.700 -0.001 0.000 2.660 275 S HA 0.068 4.539 4.470 0.000 0.000 0.223 275 S C 0.865 175.465 174.600 -0.001 0.000 0.963 275 S CA 0.235 58.434 58.200 -0.001 0.000 0.932 275 S CB -0.362 62.837 63.200 -0.002 0.000 0.775 275 S HN 0.429 nan 8.310 nan 0.000 0.531 276 S N 1.653 117.352 115.700 -0.001 0.000 2.455 276 S HA 0.494 4.964 4.470 0.000 0.000 0.278 276 S C -0.146 174.454 174.600 -0.001 0.000 1.216 276 S CA -0.292 57.907 58.200 -0.001 0.000 1.055 276 S CB -0.131 63.068 63.200 -0.001 0.000 0.939 276 S HN 0.300 nan 8.310 nan 0.000 0.494 277 L N 3.289 124.511 121.223 -0.001 0.000 2.192 277 L HA 0.819 5.159 4.340 0.000 0.000 0.250 277 L C 0.831 177.701 176.870 -0.001 0.000 1.114 277 L CA -1.157 53.682 54.840 -0.001 0.000 1.065 277 L CB 1.238 43.297 42.059 -0.001 0.000 1.609 277 L HN 0.688 nan 8.230 nan 0.000 0.495 278 G N 0.000 108.800 108.800 -0.001 0.000 5.446 278 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 278 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 278 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 278 G HN 0.000 nan 8.290 nan 0.000 0.925