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 2cex_1_B DATA FIRST_RESID 2 DATA SEQUENCE DYDLKFGMNA GTSSNEYKAA EMFAKEVKEK SQGKIEISLY PSSQLGDDRA DATA SEQUENCE MLKQLKDGSL DFTFAESARF QLFYPEAAVF ALPYVISNYN VAQKALFDTE DATA SEQUENCE FGKDLIKKMD KDLGVTLLSQ AYNGTRQTTS NRAINSIADM KGLKLRVPNA DATA SEQUENCE ATNLAYAKYV GASPTPMAFS EVYLALQTNA VDGQENPLAA VQAQKFYEVQ DATA SEQUENCE KFLAMTNHIL NDQLYLVSNE TYKELPEDLQ KVVKDAAENA AKYHTKLFVD DATA SEQUENCE GEKDLVTFFE KQGVKITHPD LVPFKESMKP YYAEFVKQTG QKGESALKQI DATA SEQUENCE EAINP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.067 176.300 -0.388 0.000 2.045 2 D CA 0.000 53.885 54.000 -0.192 0.000 0.868 2 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 3 Y N -0.065 120.258 120.300 0.038 0.000 2.332 3 Y HA 0.365 4.915 4.550 0.001 0.000 0.326 3 Y C -0.561 175.381 175.900 0.070 0.000 0.978 3 Y CA -0.730 57.401 58.100 0.052 0.000 1.205 3 Y CB 1.867 40.364 38.460 0.061 0.000 1.131 3 Y HN 0.110 nan 8.280 nan 0.000 0.462 4 D N 5.765 126.274 120.400 0.182 0.000 2.467 4 D HA 0.353 4.994 4.640 0.001 0.000 0.220 4 D C -0.387 176.027 176.300 0.191 0.000 1.103 4 D CA 0.122 54.219 54.000 0.161 0.000 0.886 4 D CB 0.989 41.853 40.800 0.106 0.000 1.025 4 D HN 0.452 nan 8.370 nan 0.000 0.514 5 L N 1.159 122.526 121.223 0.239 0.000 2.313 5 L HA 0.559 4.900 4.340 0.001 0.000 0.268 5 L C 0.450 177.523 176.870 0.339 0.000 1.010 5 L CA -0.902 54.103 54.840 0.276 0.000 0.814 5 L CB 1.691 43.986 42.059 0.394 0.000 1.304 5 L HN -0.097 nan 8.230 nan 0.000 0.441 6 K N 1.278 121.892 120.400 0.356 0.000 2.464 6 K HA 0.499 4.820 4.320 0.001 0.000 0.253 6 K C -1.718 175.181 176.600 0.498 0.000 0.933 6 K CA -0.418 56.128 56.287 0.431 0.000 0.801 6 K CB 2.929 35.590 32.500 0.269 0.000 1.271 6 K HN 0.380 nan 8.250 nan 0.000 0.430 7 F N 1.211 121.402 119.950 0.401 0.000 2.496 7 F HA 0.433 4.961 4.527 0.001 0.000 0.341 7 F C -0.012 175.934 175.800 0.242 0.000 1.134 7 F CA -0.672 57.502 58.000 0.290 0.000 0.968 7 F CB 1.442 40.553 39.000 0.186 0.000 1.205 7 F HN 0.653 nan 8.300 nan 0.000 0.436 8 G N 7.129 116.263 108.800 0.556 0.000 2.348 8 G HA2 0.610 4.571 3.960 0.001 0.000 0.312 8 G HA3 0.610 4.571 3.960 0.001 0.000 0.312 8 G C -1.112 174.024 174.900 0.393 0.000 1.126 8 G CA -0.730 44.612 45.100 0.404 0.000 0.865 8 G HN 0.702 nan 8.290 nan 0.000 0.474 9 M N 0.645 120.436 119.600 0.318 0.000 2.470 9 M HA 0.400 4.881 4.480 0.001 0.000 0.285 9 M C -0.387 176.054 176.300 0.235 0.000 1.213 9 M CA -0.909 54.578 55.300 0.311 0.000 0.901 9 M CB 2.004 34.834 32.600 0.384 0.000 1.718 9 M HN 0.332 nan 8.290 nan 0.000 0.469 10 N N 0.767 119.583 118.700 0.193 0.000 2.309 10 N HA 0.069 4.810 4.740 0.001 0.000 0.182 10 N C 0.756 176.399 175.510 0.221 0.000 1.018 10 N CA 1.112 54.265 53.050 0.170 0.000 0.876 10 N CB 0.121 38.661 38.487 0.087 0.000 0.972 10 N HN 0.759 nan 8.380 nan 0.000 0.434 11 A N 0.557 123.494 122.820 0.194 0.000 2.466 11 A HA 0.456 4.777 4.320 0.001 0.000 0.238 11 A C 0.982 178.662 177.584 0.159 0.000 1.074 11 A CA 0.055 52.221 52.037 0.215 0.000 0.774 11 A CB -0.071 19.022 19.000 0.155 0.000 1.015 11 A HN 0.245 nan 8.150 nan 0.000 0.498 12 G N -0.824 108.035 108.800 0.098 0.000 2.563 12 G HA2 0.387 4.348 3.960 0.001 0.000 0.283 12 G HA3 0.387 4.348 3.960 0.001 0.000 0.283 12 G C 1.077 175.830 174.900 -0.246 0.000 1.309 12 G CA 0.480 45.535 45.100 -0.075 0.000 1.022 12 G HN 1.204 nan 8.290 nan 0.000 0.501 13 T N -3.163 111.111 114.554 -0.468 0.000 3.043 13 T HA -0.021 4.330 4.350 0.001 0.000 0.263 13 T C 2.111 176.603 174.700 -0.346 0.000 1.094 13 T CA 1.367 62.919 62.100 -0.913 0.000 1.127 13 T CB -0.003 68.370 68.868 -0.826 0.000 0.905 13 T HN 0.200 nan 8.240 nan 0.000 0.490 14 S N 1.951 117.538 115.700 -0.189 0.000 2.607 14 S HA 0.142 4.613 4.470 0.001 0.000 0.224 14 S C 1.155 175.720 174.600 -0.059 0.000 0.969 14 S CA 0.215 58.360 58.200 -0.093 0.000 0.927 14 S CB -0.316 62.829 63.200 -0.093 0.000 0.772 14 S HN 0.844 nan 8.310 nan 0.000 0.533 15 S N 1.587 117.269 115.700 -0.030 0.000 2.610 15 S HA 0.296 4.767 4.470 0.001 0.000 0.273 15 S C 0.889 175.442 174.600 -0.078 0.000 1.274 15 S CA -0.765 57.416 58.200 -0.032 0.000 1.023 15 S CB 0.568 63.789 63.200 0.034 0.000 0.962 15 S HN 0.121 nan 8.310 nan 0.000 0.523 16 N N 1.762 120.321 118.700 -0.236 0.000 2.205 16 N HA -0.116 4.624 4.740 0.001 0.000 0.186 16 N C 1.362 176.648 175.510 -0.373 0.000 1.015 16 N CA 1.543 54.358 53.050 -0.392 0.000 0.862 16 N CB -0.511 37.483 38.487 -0.821 0.000 0.986 16 N HN 0.760 nan 8.380 nan 0.000 0.429 17 E N -0.327 119.713 120.200 -0.267 0.000 2.072 17 E HA -0.132 4.219 4.350 0.001 0.000 0.191 17 E C 1.663 178.255 176.600 -0.013 0.000 0.985 17 E CA 0.636 56.832 56.400 -0.340 0.000 0.801 17 E CB -0.299 29.262 29.700 -0.232 0.000 0.750 17 E HN 0.410 nan 8.360 nan 0.000 0.452 18 Y N 1.661 121.920 120.300 -0.068 0.000 2.163 18 Y HA -0.188 4.362 4.550 0.001 0.000 0.288 18 Y C 1.664 177.541 175.900 -0.039 0.000 1.136 18 Y CA 1.651 59.725 58.100 -0.044 0.000 1.147 18 Y CB 0.082 38.517 38.460 -0.042 0.000 0.987 18 Y HN -0.141 nan 8.280 nan 0.000 0.509 19 K N -0.293 120.107 120.400 -0.001 0.000 2.097 19 K HA -0.158 4.163 4.320 0.001 0.000 0.206 19 K C 2.297 178.923 176.600 0.044 0.000 1.049 19 K CA 1.171 57.452 56.287 -0.011 0.000 0.933 19 K CB -0.361 32.145 32.500 0.010 0.000 0.717 19 K HN 0.377 nan 8.250 nan 0.000 0.442 20 A N 1.423 124.251 122.820 0.013 0.000 1.930 20 A HA -0.045 4.275 4.320 0.001 0.000 0.217 20 A C 2.358 180.112 177.584 0.284 0.000 1.175 20 A CA 1.636 53.795 52.037 0.204 0.000 0.627 20 A CB -0.585 18.477 19.000 0.103 0.000 0.815 20 A HN 0.314 nan 8.150 nan 0.000 0.443 21 A N -0.153 122.726 122.820 0.098 0.000 1.969 21 A HA -0.110 4.210 4.320 0.001 0.000 0.218 21 A C 1.871 179.405 177.584 -0.083 0.000 1.169 21 A CA 1.399 53.389 52.037 -0.079 0.000 0.635 21 A CB -0.430 18.168 19.000 -0.669 0.000 0.810 21 A HN 0.621 nan 8.150 nan 0.000 0.445 22 E N -0.862 119.210 120.200 -0.213 0.000 2.150 22 E HA -0.163 4.188 4.350 0.001 0.000 0.193 22 E C 1.999 178.576 176.600 -0.038 0.000 0.985 22 E CA 1.017 57.309 56.400 -0.180 0.000 0.814 22 E CB -0.234 29.325 29.700 -0.235 0.000 0.752 22 E HN 0.656 nan 8.360 nan 0.000 0.466 23 M N 0.245 119.877 119.600 0.053 0.000 2.123 23 M HA -0.133 4.348 4.480 0.001 0.000 0.263 23 M C 2.189 178.553 176.300 0.107 0.000 1.069 23 M CA 1.199 56.536 55.300 0.063 0.000 1.133 23 M CB -0.212 32.460 32.600 0.119 0.000 1.356 23 M HN 0.084 nan 8.290 nan 0.000 0.415 24 F N 1.304 121.280 119.950 0.043 0.000 2.091 24 F HA -0.205 4.322 4.527 0.001 0.000 0.299 24 F C 2.284 178.070 175.800 -0.023 0.000 1.103 24 F CA 2.024 60.046 58.000 0.037 0.000 1.228 24 F CB -0.768 38.324 39.000 0.154 0.000 0.984 24 F HN 0.199 nan 8.300 nan 0.000 0.477 25 A N -0.215 122.552 122.820 -0.089 0.000 1.972 25 A HA -0.174 4.147 4.320 0.001 0.000 0.219 25 A C 2.060 179.536 177.584 -0.179 0.000 1.169 25 A CA 1.807 53.724 52.037 -0.200 0.000 0.635 25 A CB -0.504 18.451 19.000 -0.074 0.000 0.810 25 A HN 0.345 nan 8.150 nan 0.000 0.446 26 K N -0.263 120.065 120.400 -0.120 0.000 2.137 26 K HA 0.058 4.379 4.320 0.001 0.000 0.202 26 K C 1.818 178.357 176.600 -0.102 0.000 1.052 26 K CA 1.146 57.377 56.287 -0.092 0.000 0.961 26 K CB -0.390 32.069 32.500 -0.069 0.000 0.741 26 K HN 0.658 nan 8.250 nan 0.000 0.452 27 E N 0.466 120.599 120.200 -0.112 0.000 2.110 27 E HA -0.132 4.218 4.350 0.001 0.000 0.193 27 E C 1.637 178.153 176.600 -0.141 0.000 0.988 27 E CA 1.004 57.343 56.400 -0.102 0.000 0.804 27 E CB 0.241 29.904 29.700 -0.062 0.000 0.745 27 E HN -0.033 nan 8.360 nan 0.000 0.458 28 V N 1.149 120.912 119.914 -0.251 0.000 2.379 28 V HA -0.203 3.918 4.120 0.001 0.000 0.245 28 V C 2.439 178.455 176.094 -0.130 0.000 1.044 28 V CA 1.693 63.844 62.300 -0.249 0.000 1.036 28 V CB -0.408 31.140 31.823 -0.457 0.000 0.664 28 V HN 0.202 nan 8.190 nan 0.000 0.453 29 K N 0.135 120.467 120.400 -0.114 0.000 2.026 29 K HA -0.253 4.068 4.320 0.001 0.000 0.208 29 K C 2.245 178.822 176.600 -0.038 0.000 1.048 29 K CA 2.050 58.305 56.287 -0.054 0.000 0.929 29 K CB -0.082 32.391 32.500 -0.046 0.000 0.713 29 K HN 0.550 nan 8.250 nan 0.000 0.439 30 E N 0.571 120.742 120.200 -0.048 0.000 2.031 30 E HA -0.175 4.176 4.350 0.001 0.000 0.193 30 E C 1.627 178.210 176.600 -0.029 0.000 0.994 30 E CA 1.423 57.801 56.400 -0.035 0.000 0.800 30 E CB 0.210 29.886 29.700 -0.041 0.000 0.752 30 E HN 0.162 nan 8.360 nan 0.000 0.447 31 K N -0.002 120.376 120.400 -0.037 0.000 2.432 31 K HA -0.004 4.316 4.320 0.001 0.000 0.196 31 K C 1.877 178.467 176.600 -0.017 0.000 1.038 31 K CA 0.917 57.189 56.287 -0.026 0.000 0.986 31 K CB 0.296 32.778 32.500 -0.030 0.000 0.782 31 K HN 0.130 nan 8.250 nan 0.000 0.485 32 S N 0.559 116.249 115.700 -0.017 0.000 2.605 32 S HA 0.004 4.475 4.470 0.001 0.000 0.217 32 S C 0.204 174.814 174.600 0.016 0.000 0.958 32 S CA -0.236 57.966 58.200 0.004 0.000 0.919 32 S CB 0.097 63.305 63.200 0.013 0.000 0.780 32 S HN 0.141 nan 8.310 nan 0.000 0.507 33 Q N 0.103 119.905 119.800 0.004 0.000 2.464 33 Q HA -0.191 4.150 4.340 0.001 0.000 0.304 33 Q C 0.998 177.007 176.000 0.014 0.000 1.401 33 Q CA 0.754 56.561 55.803 0.007 0.000 0.806 33 Q CB -2.527 26.217 28.738 0.010 0.000 1.134 33 Q HN 1.316 nan 8.270 nan 0.000 0.411 34 G N -0.450 108.357 108.800 0.012 0.000 2.189 34 G HA2 -0.425 3.536 3.960 0.001 0.000 0.267 34 G HA3 -0.425 3.536 3.960 0.001 0.000 0.267 34 G C 0.997 175.923 174.900 0.043 0.000 0.975 34 G CA 1.024 46.136 45.100 0.019 0.000 0.644 34 G HN 0.451 nan 8.290 nan 0.000 0.537 35 K N -0.552 119.887 120.400 0.065 0.000 2.097 35 K HA 0.153 4.474 4.320 0.001 0.000 0.205 35 K C 1.146 177.863 176.600 0.196 0.000 1.050 35 K CA 1.017 57.378 56.287 0.123 0.000 0.938 35 K CB 0.070 32.664 32.500 0.157 0.000 0.718 35 K HN 0.541 nan 8.250 nan 0.000 0.442 36 I N 0.545 121.207 120.570 0.153 0.000 2.493 36 I HA 0.211 4.382 4.170 0.001 0.000 0.298 36 I C -0.695 175.477 176.117 0.091 0.000 0.998 36 I CA -0.851 60.550 61.300 0.169 0.000 1.137 36 I CB 2.079 40.145 38.000 0.111 0.000 1.310 36 I HN -0.079 nan 8.210 nan 0.000 0.445 37 E N 5.256 125.525 120.200 0.115 0.000 2.222 37 E HA 0.660 5.011 4.350 0.001 0.000 0.267 37 E C -1.475 175.195 176.600 0.116 0.000 0.884 37 E CA -0.470 55.977 56.400 0.079 0.000 0.764 37 E CB 1.990 31.737 29.700 0.078 0.000 1.169 37 E HN 0.414 nan 8.360 nan 0.000 0.413 38 I N 2.464 123.081 120.570 0.079 0.000 2.436 38 I HA 0.366 4.537 4.170 0.001 0.000 0.289 38 I C -0.548 175.648 176.117 0.131 0.000 1.010 38 I CA -0.632 60.760 61.300 0.154 0.000 1.098 38 I CB 2.145 40.209 38.000 0.107 0.000 1.266 38 I HN 0.354 nan 8.210 nan 0.000 0.434 39 S N 6.275 122.092 115.700 0.195 0.000 2.549 39 S HA 0.664 5.135 4.470 0.001 0.000 0.297 39 S C -0.394 174.273 174.600 0.111 0.000 1.115 39 S CA -0.685 57.576 58.200 0.102 0.000 1.059 39 S CB 1.446 64.704 63.200 0.097 0.000 1.046 39 S HN 0.334 nan 8.310 nan 0.000 0.506 40 L N 2.665 123.844 121.223 -0.074 0.000 2.309 40 L HA 0.474 4.815 4.340 0.001 0.000 0.282 40 L C -1.359 175.368 176.870 -0.239 0.000 1.036 40 L CA -0.612 54.224 54.840 -0.007 0.000 0.806 40 L CB 0.669 42.734 42.059 0.010 0.000 1.220 40 L HN 0.706 nan 8.230 nan 0.000 0.429 41 Y N 3.395 123.812 120.300 0.195 0.000 2.863 41 Y HA 0.308 4.859 4.550 0.001 0.000 0.348 41 Y C -2.164 173.833 175.900 0.162 0.000 1.028 41 Y CA -2.048 56.149 58.100 0.161 0.000 1.213 41 Y CB 0.588 39.136 38.460 0.146 0.000 1.120 41 Y HN 0.410 nan 8.280 nan 0.000 0.598 42 P HA 0.159 nan 4.420 nan 0.000 0.302 42 P C 0.050 177.432 177.300 0.137 0.000 1.307 42 P CA -0.403 62.800 63.100 0.171 0.000 0.754 42 P CB 0.851 32.586 31.700 0.058 0.000 1.298 43 S N -2.005 113.766 115.700 0.118 0.000 3.614 43 S HA -0.160 4.311 4.470 0.001 0.000 0.360 43 S C 0.396 175.069 174.600 0.123 0.000 1.023 43 S CA 1.063 59.326 58.200 0.106 0.000 1.114 43 S CB -2.654 60.569 63.200 0.038 0.000 0.907 43 S HN 0.546 nan 8.310 nan 0.000 0.470 44 S N -1.385 114.404 115.700 0.148 0.000 3.533 44 S HA -0.335 4.136 4.470 0.001 0.000 0.347 44 S C 1.274 175.945 174.600 0.117 0.000 1.101 44 S CA 1.414 59.693 58.200 0.132 0.000 1.009 44 S CB -1.210 62.062 63.200 0.121 0.000 0.916 44 S HN 0.823 nan 8.310 nan 0.000 0.496 45 Q N 0.084 119.970 119.800 0.143 0.000 2.096 45 Q HA -0.024 4.317 4.340 0.001 0.000 0.204 45 Q C 2.050 178.109 176.000 0.097 0.000 0.982 45 Q CA 1.618 57.505 55.803 0.140 0.000 0.850 45 Q CB -0.153 28.722 28.738 0.228 0.000 0.901 45 Q HN 0.723 nan 8.270 nan 0.000 0.422 46 L N -1.072 120.201 121.223 0.084 0.000 2.418 46 L HA 0.157 4.497 4.340 0.001 0.000 0.218 46 L C 0.925 177.810 176.870 0.025 0.000 1.125 46 L CA 0.313 55.163 54.840 0.016 0.000 0.835 46 L CB 0.200 42.245 42.059 -0.024 0.000 0.953 46 L HN 0.280 nan 8.230 nan 0.000 0.454 47 G N -0.404 108.426 108.800 0.050 0.000 2.357 47 G HA2 -0.025 3.935 3.960 0.001 0.000 0.289 47 G HA3 -0.025 3.935 3.960 0.001 0.000 0.289 47 G C -1.744 173.190 174.900 0.058 0.000 1.302 47 G CA -0.358 44.769 45.100 0.045 0.000 0.936 47 G HN 0.047 nan 8.290 nan 0.000 0.513 48 D N -0.544 119.884 120.400 0.047 0.000 2.414 48 D HA 0.330 4.970 4.640 0.001 0.000 0.251 48 D C 1.306 177.629 176.300 0.039 0.000 1.252 48 D CA 0.400 54.428 54.000 0.047 0.000 0.999 48 D CB 0.272 41.092 40.800 0.034 0.000 1.093 48 D HN 0.456 nan 8.370 nan 0.000 0.515 49 D N 0.227 120.643 120.400 0.027 0.000 2.133 49 D HA -0.275 4.365 4.640 0.001 0.000 0.195 49 D C 1.752 178.052 176.300 0.001 0.000 0.997 49 D CA 1.457 55.464 54.000 0.011 0.000 0.840 49 D CB -0.377 40.411 40.800 -0.020 0.000 0.947 49 D HN 0.425 nan 8.370 nan 0.000 0.452 50 R N 0.436 120.930 120.500 -0.009 0.000 2.081 50 R HA 0.067 4.408 4.340 0.001 0.000 0.235 50 R C 2.530 178.846 176.300 0.026 0.000 1.131 50 R CA 1.372 57.470 56.100 -0.003 0.000 0.960 50 R CB -0.453 29.831 30.300 -0.026 0.000 0.856 50 R HN 0.321 nan 8.270 nan 0.000 0.436 51 A N 1.179 124.013 122.820 0.023 0.000 1.873 51 A HA -0.148 4.173 4.320 0.001 0.000 0.215 51 A C 2.191 179.791 177.584 0.026 0.000 1.186 51 A CA 1.328 53.380 52.037 0.026 0.000 0.616 51 A CB -0.394 18.620 19.000 0.022 0.000 0.823 51 A HN 0.171 nan 8.150 nan 0.000 0.442 52 M N -1.279 118.338 119.600 0.030 0.000 2.175 52 M HA -0.074 4.407 4.480 0.001 0.000 0.264 52 M C 2.098 178.410 176.300 0.021 0.000 1.063 52 M CA 1.089 56.406 55.300 0.028 0.000 1.119 52 M CB -0.340 32.290 32.600 0.050 0.000 1.377 52 M HN 0.415 nan 8.290 nan 0.000 0.415 53 L N 0.567 121.809 121.223 0.033 0.000 2.141 53 L HA -0.116 4.224 4.340 0.001 0.000 0.209 53 L C 2.231 179.132 176.870 0.052 0.000 1.094 53 L CA 1.828 56.697 54.840 0.047 0.000 0.763 53 L CB -0.565 41.538 42.059 0.074 0.000 0.908 53 L HN 0.155 nan 8.230 nan 0.000 0.437 54 K N -1.064 119.369 120.400 0.055 0.000 2.057 54 K HA -0.176 4.145 4.320 0.001 0.000 0.206 54 K C 2.060 178.669 176.600 0.015 0.000 1.050 54 K CA 1.521 57.836 56.287 0.046 0.000 0.935 54 K CB -0.001 32.528 32.500 0.049 0.000 0.715 54 K HN 0.477 nan 8.250 nan 0.000 0.439 55 Q N 0.193 119.995 119.800 0.004 0.000 2.124 55 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 55 Q C 2.014 177.994 176.000 -0.033 0.000 0.977 55 Q CA 1.071 56.864 55.803 -0.016 0.000 0.850 55 Q CB -0.014 28.710 28.738 -0.022 0.000 0.901 55 Q HN 0.151 nan 8.270 nan 0.000 0.429 56 L N 1.097 122.298 121.223 -0.037 0.000 1.994 56 L HA -0.210 4.131 4.340 0.001 0.000 0.208 56 L C 2.331 179.174 176.870 -0.046 0.000 1.071 56 L CA 1.761 56.563 54.840 -0.064 0.000 0.745 56 L CB -0.648 41.371 42.059 -0.067 0.000 0.892 56 L HN 0.110 nan 8.230 nan 0.000 0.431 57 K N -0.260 120.127 120.400 -0.022 0.000 2.020 57 K HA -0.233 4.087 4.320 0.001 0.000 0.212 57 K C 1.493 178.082 176.600 -0.019 0.000 1.050 57 K CA 2.084 58.359 56.287 -0.020 0.000 0.929 57 K CB -0.178 32.316 32.500 -0.010 0.000 0.714 57 K HN 0.282 nan 8.250 nan 0.000 0.443 58 D N -1.174 119.218 120.400 -0.013 0.000 2.348 58 D HA 0.003 4.644 4.640 0.001 0.000 0.216 58 D C 1.084 177.373 176.300 -0.018 0.000 0.970 58 D CA 1.166 55.159 54.000 -0.011 0.000 0.889 58 D CB 0.300 41.097 40.800 -0.005 0.000 0.912 58 D HN 0.618 nan 8.370 nan 0.000 0.524 59 G N 0.234 109.016 108.800 -0.030 0.000 2.176 59 G HA2 -0.335 3.626 3.960 0.001 0.000 0.253 59 G HA3 -0.335 3.626 3.960 0.001 0.000 0.253 59 G C 1.235 176.111 174.900 -0.040 0.000 0.979 59 G CA 0.916 45.993 45.100 -0.038 0.000 0.641 59 G HN 0.434 nan 8.290 nan 0.000 0.530 60 S N -1.358 114.320 115.700 -0.036 0.000 2.496 60 S HA 0.546 5.016 4.470 0.001 0.000 0.224 60 S C 0.723 175.293 174.600 -0.050 0.000 0.996 60 S CA 1.103 59.282 58.200 -0.036 0.000 0.927 60 S CB 0.438 63.620 63.200 -0.030 0.000 0.774 60 S HN 1.252 nan 8.310 nan 0.000 0.524 61 L N 0.866 122.052 121.223 -0.062 0.000 2.370 61 L HA 0.565 4.906 4.340 0.001 0.000 0.266 61 L C -0.226 176.563 176.870 -0.135 0.000 1.002 61 L CA -0.293 54.505 54.840 -0.070 0.000 0.818 61 L CB 1.925 43.954 42.059 -0.050 0.000 1.325 61 L HN -0.098 nan 8.230 nan 0.000 0.418 62 D N 2.621 122.906 120.400 -0.192 0.000 2.414 62 D HA 0.099 4.739 4.640 0.001 0.000 0.237 62 D C -0.381 175.456 176.300 -0.772 0.000 0.975 62 D CA 1.351 55.050 54.000 -0.501 0.000 0.917 62 D CB 0.332 40.796 40.800 -0.560 0.000 1.061 62 D HN 0.259 nan 8.370 nan 0.000 0.480 63 F N 0.259 120.050 119.950 -0.266 0.000 2.508 63 F HA 0.490 5.017 4.527 0.001 0.000 0.325 63 F C 0.488 175.826 175.800 -0.770 0.000 1.090 63 F CA -0.594 56.993 58.000 -0.689 0.000 0.945 63 F CB 2.374 40.674 39.000 -1.166 0.000 1.156 63 F HN -0.362 nan 8.300 nan 0.000 0.463 64 T N 1.566 115.783 114.554 -0.562 0.000 2.843 64 T HA 0.603 4.953 4.350 0.001 0.000 0.302 64 T C -1.584 172.986 174.700 -0.218 0.000 1.232 64 T CA -0.545 61.388 62.100 -0.278 0.000 1.009 64 T CB 0.713 69.560 68.868 -0.034 0.000 1.254 64 T HN 0.200 nan 8.240 nan 0.000 0.504 65 F N 1.908 121.963 119.950 0.176 0.000 2.385 65 F HA 0.796 5.324 4.527 0.001 0.000 0.336 65 F C 0.773 176.569 175.800 -0.006 0.000 1.100 65 F CA -0.620 57.407 58.000 0.045 0.000 1.116 65 F CB 1.456 40.489 39.000 0.055 0.000 1.166 65 F HN 0.718 nan 8.300 nan 0.000 0.511 66 A N 2.448 125.386 122.820 0.196 0.000 2.566 66 A HA 0.711 5.032 4.320 0.001 0.000 0.292 66 A C -1.124 176.467 177.584 0.011 0.000 1.112 66 A CA -0.856 51.215 52.037 0.057 0.000 0.707 66 A CB 1.278 20.302 19.000 0.041 0.000 1.302 66 A HN 0.686 nan 8.150 nan 0.000 0.409 67 E N 0.158 120.322 120.200 -0.059 0.000 2.242 67 E HA 0.411 4.762 4.350 0.001 0.000 0.275 67 E C 0.419 177.008 176.600 -0.018 0.000 1.002 67 E CA -0.512 55.842 56.400 -0.076 0.000 0.841 67 E CB 1.652 31.294 29.700 -0.098 0.000 1.109 67 E HN 0.545 nan 8.360 nan 0.000 0.394 68 S N 1.427 117.039 115.700 -0.147 0.000 2.383 68 S HA -0.233 4.238 4.470 0.001 0.000 0.229 68 S C 1.790 176.390 174.600 -0.001 0.000 1.030 68 S CA 1.481 59.505 58.200 -0.294 0.000 1.002 68 S CB -0.137 62.288 63.200 -1.293 0.000 0.829 68 S HN 0.651 nan 8.310 nan 0.000 0.467 69 A N 1.218 124.053 122.820 0.026 0.000 1.969 69 A HA -0.023 4.297 4.320 0.001 0.000 0.218 69 A C 1.985 179.678 177.584 0.181 0.000 1.169 69 A CA 1.385 53.569 52.037 0.245 0.000 0.635 69 A CB -0.421 18.692 19.000 0.189 0.000 0.810 69 A HN 0.305 nan 8.150 nan 0.000 0.445 70 R N -0.737 119.776 120.500 0.023 0.000 2.285 70 R HA 0.023 4.364 4.340 0.001 0.000 0.213 70 R C 0.634 176.851 176.300 -0.137 0.000 1.068 70 R CA 0.723 56.762 56.100 -0.103 0.000 1.004 70 R CB -1.061 29.105 30.300 -0.224 0.000 0.873 70 R HN 0.502 nan 8.270 nan 0.000 0.467 71 F N 0.972 121.033 119.950 0.185 0.000 2.802 71 F HA -0.002 4.525 4.527 0.001 0.000 0.300 71 F C 2.015 178.001 175.800 0.310 0.000 1.168 71 F CA 0.624 58.810 58.000 0.310 0.000 1.433 71 F CB -0.288 38.931 39.000 0.366 0.000 1.115 71 F HN 0.234 nan 8.300 nan 0.000 0.582 72 Q N 0.523 120.532 119.800 0.349 0.000 2.297 72 Q HA -0.191 4.150 4.340 0.001 0.000 0.208 72 Q C 1.691 177.741 176.000 0.083 0.000 0.981 72 Q CA 1.550 57.508 55.803 0.259 0.000 0.876 72 Q CB -0.707 28.173 28.738 0.238 0.000 0.921 72 Q HN 0.488 nan 8.270 nan 0.000 0.446 73 L N -0.803 120.384 121.223 -0.059 0.000 2.191 73 L HA -0.090 4.251 4.340 0.001 0.000 0.212 73 L C 1.475 178.038 176.870 -0.512 0.000 1.103 73 L CA 0.978 55.631 54.840 -0.312 0.000 0.769 73 L CB -0.251 41.520 42.059 -0.480 0.000 0.908 73 L HN 0.224 nan 8.230 nan 0.000 0.438 74 F N -2.114 117.746 119.950 -0.150 0.000 2.602 74 F HA 0.113 4.640 4.527 0.001 0.000 0.284 74 F C 0.051 175.395 175.800 -0.759 0.000 1.111 74 F CA -0.235 57.442 58.000 -0.538 0.000 1.405 74 F CB 0.328 38.833 39.000 -0.825 0.000 1.121 74 F HN -0.153 nan 8.300 nan 0.000 0.603 75 Y N -0.432 120.061 120.300 0.321 0.000 2.535 75 Y HA 0.370 4.920 4.550 0.001 0.000 0.341 75 Y C -2.124 173.922 175.900 0.242 0.000 1.041 75 Y CA -3.438 54.819 58.100 0.262 0.000 1.307 75 Y CB 0.495 39.125 38.460 0.283 0.000 1.095 75 Y HN -0.167 nan 8.280 nan 0.000 0.534 76 P HA -0.223 nan 4.420 nan 0.000 0.218 76 P C 1.430 178.895 177.300 0.275 0.000 1.146 76 P CA 1.715 64.941 63.100 0.210 0.000 0.813 76 P CB 0.428 32.191 31.700 0.105 0.000 0.778 77 E N 0.105 120.465 120.200 0.268 0.000 2.204 77 E HA -0.147 4.203 4.350 0.001 0.000 0.194 77 E C 1.741 178.579 176.600 0.397 0.000 0.989 77 E CA 1.460 58.028 56.400 0.279 0.000 0.824 77 E CB -1.160 28.629 29.700 0.148 0.000 0.756 77 E HN 0.169 nan 8.360 nan 0.000 0.477 78 A N 1.584 124.718 122.820 0.523 0.000 2.172 78 A HA 0.169 4.490 4.320 0.001 0.000 0.216 78 A C 2.392 180.273 177.584 0.496 0.000 1.154 78 A CA 1.220 53.648 52.037 0.651 0.000 0.701 78 A CB -0.548 18.890 19.000 0.731 0.000 0.789 78 A HN 0.392 nan 8.150 nan 0.000 0.465 79 A N -0.527 122.516 122.820 0.371 0.000 2.076 79 A HA -0.058 4.262 4.320 0.001 0.000 0.220 79 A C 2.133 179.694 177.584 -0.039 0.000 1.160 79 A CA 1.492 53.665 52.037 0.227 0.000 0.653 79 A CB -0.958 18.211 19.000 0.282 0.000 0.801 79 A HN 0.680 nan 8.150 nan 0.000 0.455 80 V N -1.044 118.742 119.914 -0.213 0.000 2.363 80 V HA -0.317 3.804 4.120 0.001 0.000 0.254 80 V C 2.192 178.084 176.094 -0.336 0.000 1.074 80 V CA 2.581 64.560 62.300 -0.534 0.000 1.069 80 V CB -0.734 30.730 31.823 -0.597 0.000 0.659 80 V HN 0.611 nan 8.190 nan 0.000 0.455 81 F N 0.531 120.468 119.950 -0.021 0.000 2.171 81 F HA -0.008 4.520 4.527 0.001 0.000 0.300 81 F C 2.192 177.983 175.800 -0.015 0.000 1.090 81 F CA 1.522 59.535 58.000 0.021 0.000 1.293 81 F CB -0.658 38.400 39.000 0.096 0.000 1.013 81 F HN 0.242 nan 8.300 nan 0.000 0.486 82 A N -0.456 122.470 122.820 0.177 0.000 2.387 82 A HA 0.284 4.604 4.320 0.001 0.000 0.234 82 A C 0.673 178.303 177.584 0.076 0.000 1.253 82 A CA -0.275 51.827 52.037 0.107 0.000 0.894 82 A CB -0.691 18.383 19.000 0.122 0.000 0.963 82 A HN 0.142 nan 8.150 nan 0.000 0.508 83 L N 1.671 122.883 121.223 -0.017 0.000 2.534 83 L HA 0.135 4.476 4.340 0.001 0.000 0.271 83 L C -2.257 174.710 176.870 0.162 0.000 1.178 83 L CA -1.554 53.305 54.840 0.032 0.000 0.907 83 L CB 0.302 42.201 42.059 -0.268 0.000 1.164 83 L HN 0.075 nan 8.230 nan 0.000 0.482 84 P HA -0.088 nan 4.420 nan 0.000 0.263 84 P C -0.356 177.132 177.300 0.313 0.000 1.175 84 P CA 0.453 63.654 63.100 0.169 0.000 0.761 84 P CB 0.125 31.982 31.700 0.261 0.000 0.794 85 Y N -0.820 119.601 120.300 0.201 0.000 4.782 85 Y HA -0.325 4.226 4.550 0.001 0.000 0.273 85 Y C 1.774 177.723 175.900 0.081 0.000 0.984 85 Y CA 0.640 58.839 58.100 0.166 0.000 1.897 85 Y CB -2.409 36.193 38.460 0.236 0.000 1.230 85 Y HN 0.114 nan 8.280 nan 0.000 0.470 86 V N 0.621 120.598 119.914 0.105 0.000 2.307 86 V HA -0.206 3.915 4.120 0.001 0.000 0.245 86 V C 1.261 177.332 176.094 -0.038 0.000 1.045 86 V CA 1.913 64.162 62.300 -0.085 0.000 1.024 86 V CB -0.202 31.448 31.823 -0.288 0.000 0.651 86 V HN 0.251 nan 8.190 nan 0.000 0.449 87 I N 1.347 121.915 120.570 -0.004 0.000 2.322 87 I HA 0.087 4.258 4.170 0.001 0.000 0.292 87 I C 1.313 177.468 176.117 0.062 0.000 1.060 87 I CA 0.194 61.516 61.300 0.036 0.000 1.309 87 I CB 1.255 39.305 38.000 0.083 0.000 1.415 87 I HN 0.261 nan 8.210 nan 0.000 0.492 88 S N 4.048 119.786 115.700 0.062 0.000 2.486 88 S HA 0.083 4.553 4.470 0.001 0.000 0.220 88 S C 0.426 175.068 174.600 0.069 0.000 1.011 88 S CA -0.070 58.178 58.200 0.079 0.000 0.921 88 S CB -0.160 63.083 63.200 0.072 0.000 0.785 88 S HN 0.805 nan 8.310 nan 0.000 0.517 89 N N -1.118 117.617 118.700 0.058 0.000 3.039 89 N HA 0.261 5.002 4.740 0.001 0.000 0.257 89 N C -0.108 175.446 175.510 0.074 0.000 1.497 89 N CA -0.964 52.114 53.050 0.047 0.000 0.861 89 N CB -0.106 38.391 38.487 0.017 0.000 1.479 89 N HN -0.134 nan 8.380 nan 0.000 0.547 90 Y N 0.636 120.846 120.300 -0.151 0.000 2.224 90 Y HA -0.092 4.458 4.550 0.001 0.000 0.289 90 Y C 2.013 177.881 175.900 -0.053 0.000 1.146 90 Y CA 2.109 60.121 58.100 -0.147 0.000 1.182 90 Y CB -0.699 37.524 38.460 -0.395 0.000 0.983 90 Y HN 0.800 nan 8.280 nan 0.000 0.524 91 N N -0.004 118.617 118.700 -0.132 0.000 2.096 91 N HA -0.209 4.532 4.740 0.001 0.000 0.195 91 N C 1.610 177.043 175.510 -0.128 0.000 1.017 91 N CA 2.344 55.298 53.050 -0.160 0.000 0.870 91 N CB -0.577 37.869 38.487 -0.070 0.000 1.024 91 N HN 0.247 nan 8.380 nan 0.000 0.434 92 V N 0.129 120.011 119.914 -0.053 0.000 2.488 92 V HA 0.031 4.152 4.120 0.001 0.000 0.246 92 V C 2.397 178.512 176.094 0.034 0.000 1.046 92 V CA 1.416 63.714 62.300 -0.004 0.000 1.053 92 V CB -1.078 30.754 31.823 0.016 0.000 0.679 92 V HN 0.478 nan 8.190 nan 0.000 0.458 93 A N -0.307 122.545 122.820 0.053 0.000 1.940 93 A HA -0.300 4.021 4.320 0.001 0.000 0.219 93 A C 2.193 179.809 177.584 0.054 0.000 1.176 93 A CA 2.054 54.171 52.037 0.133 0.000 0.631 93 A CB -0.430 18.706 19.000 0.228 0.000 0.814 93 A HN 0.634 nan 8.150 nan 0.000 0.446 94 Q N -0.512 119.217 119.800 -0.118 0.000 2.016 94 Q HA -0.142 4.199 4.340 0.001 0.000 0.200 94 Q C 2.044 178.097 176.000 0.088 0.000 0.978 94 Q CA 1.427 57.196 55.803 -0.056 0.000 0.833 94 Q CB -0.208 28.390 28.738 -0.234 0.000 0.895 94 Q HN 0.515 nan 8.270 nan 0.000 0.427 95 K N 0.492 120.916 120.400 0.039 0.000 2.097 95 K HA -0.035 4.285 4.320 0.001 0.000 0.205 95 K C 2.117 178.769 176.600 0.086 0.000 1.050 95 K CA 0.961 57.286 56.287 0.065 0.000 0.938 95 K CB -0.235 32.279 32.500 0.023 0.000 0.718 95 K HN 0.143 nan 8.250 nan 0.000 0.442 96 A N 1.843 124.725 122.820 0.105 0.000 1.873 96 A HA -0.198 4.123 4.320 0.001 0.000 0.218 96 A C 2.207 179.908 177.584 0.194 0.000 1.193 96 A CA 1.455 53.589 52.037 0.162 0.000 0.629 96 A CB -0.637 18.499 19.000 0.226 0.000 0.826 96 A HN 0.209 nan 8.150 nan 0.000 0.447 97 L N -1.988 119.319 121.223 0.140 0.000 1.988 97 L HA 0.030 4.371 4.340 0.001 0.000 0.207 97 L C 2.055 178.746 176.870 -0.298 0.000 1.071 97 L CA 2.041 56.789 54.840 -0.153 0.000 0.744 97 L CB -0.692 41.061 42.059 -0.509 0.000 0.893 97 L HN 0.347 nan 8.230 nan 0.000 0.433 98 F N -1.458 118.493 119.950 0.002 0.000 2.619 98 F HA 0.105 4.633 4.527 0.001 0.000 0.293 98 F C 1.913 177.701 175.800 -0.019 0.000 1.119 98 F CA 0.436 58.421 58.000 -0.026 0.000 1.445 98 F CB -0.183 38.797 39.000 -0.033 0.000 1.119 98 F HN 0.126 nan 8.300 nan 0.000 0.573 99 D N -0.396 120.103 120.400 0.166 0.000 2.398 99 D HA 0.048 4.688 4.640 0.001 0.000 0.210 99 D C 0.486 176.827 176.300 0.068 0.000 1.094 99 D CA 0.436 54.497 54.000 0.101 0.000 0.839 99 D CB 0.326 41.174 40.800 0.080 0.000 0.963 99 D HN 0.178 nan 8.370 nan 0.000 0.506 100 T N -2.448 112.147 114.554 0.067 0.000 2.943 100 T HA 0.340 4.690 4.350 0.001 0.000 0.284 100 T C 1.162 175.890 174.700 0.048 0.000 1.015 100 T CA -0.592 61.551 62.100 0.072 0.000 1.042 100 T CB 2.394 71.344 68.868 0.138 0.000 1.055 100 T HN -0.307 nan 8.240 nan 0.000 0.500 101 E N 0.201 120.434 120.200 0.056 0.000 2.110 101 E HA -0.060 4.291 4.350 0.001 0.000 0.193 101 E C 1.415 178.041 176.600 0.043 0.000 0.988 101 E CA 1.372 57.796 56.400 0.040 0.000 0.804 101 E CB -0.414 29.313 29.700 0.044 0.000 0.745 101 E HN 0.743 nan 8.360 nan 0.000 0.458 102 F N -0.590 119.336 119.950 -0.040 0.000 2.146 102 F HA 0.070 4.598 4.527 0.001 0.000 0.298 102 F C 1.884 177.659 175.800 -0.041 0.000 1.096 102 F CA 1.811 59.781 58.000 -0.050 0.000 1.275 102 F CB -0.624 38.337 39.000 -0.065 0.000 1.008 102 F HN 0.019 nan 8.300 nan 0.000 0.480 103 G N 0.369 108.897 108.800 -0.453 0.000 2.396 103 G HA2 -0.153 3.808 3.960 0.001 0.000 0.214 103 G HA3 -0.153 3.808 3.960 0.001 0.000 0.214 103 G C 1.654 176.358 174.900 -0.327 0.000 1.166 103 G CA 0.422 45.214 45.100 -0.513 0.000 0.793 103 G HN 0.343 nan 8.290 nan 0.000 0.533 104 K N 0.197 120.495 120.400 -0.170 0.000 2.103 104 K HA -0.110 4.211 4.320 0.001 0.000 0.207 104 K C 2.075 178.583 176.600 -0.154 0.000 1.048 104 K CA 1.459 57.682 56.287 -0.107 0.000 0.930 104 K CB -0.118 32.361 32.500 -0.035 0.000 0.716 104 K HN 0.318 nan 8.250 nan 0.000 0.444 105 D N 0.543 120.831 120.400 -0.187 0.000 2.097 105 D HA -0.155 4.486 4.640 0.001 0.000 0.197 105 D C 1.800 177.927 176.300 -0.289 0.000 0.984 105 D CA 0.563 54.446 54.000 -0.195 0.000 0.826 105 D CB 0.053 40.761 40.800 -0.154 0.000 0.973 105 D HN -0.030 nan 8.370 nan 0.000 0.460 106 L N 0.604 121.583 121.223 -0.406 0.000 2.013 106 L HA -0.122 4.219 4.340 0.001 0.000 0.212 106 L C 2.130 178.749 176.870 -0.419 0.000 1.073 106 L CA 1.601 56.155 54.840 -0.476 0.000 0.753 106 L CB -0.652 41.080 42.059 -0.544 0.000 0.890 106 L HN 0.236 nan 8.230 nan 0.000 0.432 107 I N -0.731 119.628 120.570 -0.352 0.000 2.194 107 I HA -0.370 3.801 4.170 0.001 0.000 0.246 107 I C 2.472 178.465 176.117 -0.207 0.000 1.093 107 I CA 1.517 62.651 61.300 -0.276 0.000 1.355 107 I CB -0.438 37.446 38.000 -0.192 0.000 1.046 107 I HN 0.286 nan 8.210 nan 0.000 0.413 108 K N 0.874 121.167 120.400 -0.179 0.000 2.026 108 K HA -0.192 4.129 4.320 0.001 0.000 0.208 108 K C 2.158 178.670 176.600 -0.146 0.000 1.048 108 K CA 1.452 57.659 56.287 -0.132 0.000 0.929 108 K CB -0.160 32.274 32.500 -0.109 0.000 0.713 108 K HN 0.260 nan 8.250 nan 0.000 0.439 109 K N 0.496 120.773 120.400 -0.205 0.000 2.097 109 K HA -0.088 4.233 4.320 0.001 0.000 0.206 109 K C 2.147 178.655 176.600 -0.153 0.000 1.049 109 K CA 1.450 57.619 56.287 -0.197 0.000 0.933 109 K CB -0.071 32.195 32.500 -0.390 0.000 0.717 109 K HN 0.140 nan 8.250 nan 0.000 0.442 110 M N 0.613 120.075 119.600 -0.229 0.000 2.117 110 M HA -0.192 4.289 4.480 0.001 0.000 0.262 110 M C 1.891 178.110 176.300 -0.136 0.000 1.065 110 M CA 1.443 56.607 55.300 -0.228 0.000 1.114 110 M CB -0.353 32.008 32.600 -0.398 0.000 1.361 110 M HN 0.129 nan 8.290 nan 0.000 0.408 111 D N 0.685 121.012 120.400 -0.122 0.000 2.081 111 D HA -0.158 4.483 4.640 0.001 0.000 0.194 111 D C 1.820 178.086 176.300 -0.057 0.000 0.986 111 D CA 1.731 55.687 54.000 -0.074 0.000 0.837 111 D CB 0.104 40.868 40.800 -0.060 0.000 0.985 111 D HN -0.010 nan 8.370 nan 0.000 0.448 112 K N -0.179 120.186 120.400 -0.057 0.000 2.116 112 K HA 0.009 4.329 4.320 0.001 0.000 0.203 112 K C 1.601 178.181 176.600 -0.033 0.000 1.052 112 K CA 1.139 57.402 56.287 -0.039 0.000 0.952 112 K CB 0.010 32.489 32.500 -0.036 0.000 0.729 112 K HN 0.167 nan 8.250 nan 0.000 0.446 113 D N -0.692 119.686 120.400 -0.037 0.000 2.216 113 D HA 0.058 4.699 4.640 0.001 0.000 0.208 113 D C 1.133 177.381 176.300 -0.086 0.000 0.960 113 D CA 0.828 54.812 54.000 -0.027 0.000 0.861 113 D CB 0.337 41.165 40.800 0.047 0.000 0.985 113 D HN 0.071 nan 8.370 nan 0.000 0.493 114 L N -0.789 120.367 121.223 -0.111 0.000 2.693 114 L HA 0.324 4.664 4.340 0.001 0.000 0.235 114 L C 1.011 177.830 176.870 -0.085 0.000 1.127 114 L CA 0.127 54.871 54.840 -0.160 0.000 0.914 114 L CB 0.384 42.327 42.059 -0.193 0.000 1.193 114 L HN 0.082 nan 8.230 nan 0.000 0.502 115 G N 1.405 110.168 108.800 -0.061 0.000 2.198 115 G HA2 -0.245 3.715 3.960 0.001 0.000 0.260 115 G HA3 -0.245 3.715 3.960 0.001 0.000 0.260 115 G C -0.161 174.715 174.900 -0.039 0.000 1.025 115 G CA 0.371 45.446 45.100 -0.041 0.000 0.769 115 G HN 0.177 nan 8.290 nan 0.000 0.507 116 V N -0.310 119.577 119.914 -0.045 0.000 2.789 116 V HA 0.783 4.904 4.120 0.001 0.000 0.311 116 V C 0.121 176.173 176.094 -0.070 0.000 1.073 116 V CA -0.224 62.048 62.300 -0.047 0.000 0.921 116 V CB 2.443 34.267 31.823 0.002 0.000 1.009 116 V HN 0.284 nan 8.190 nan 0.000 0.426 117 T N 5.491 119.984 114.554 -0.102 0.000 2.807 117 T HA 0.479 4.829 4.350 0.001 0.000 0.279 117 T C -0.825 173.795 174.700 -0.134 0.000 0.993 117 T CA -0.259 61.758 62.100 -0.139 0.000 0.970 117 T CB 1.207 69.932 68.868 -0.237 0.000 0.950 117 T HN 0.438 nan 8.240 nan 0.000 0.441 118 L N 5.461 126.633 121.223 -0.084 0.000 2.261 118 L HA 0.437 4.778 4.340 0.001 0.000 0.289 118 L C 0.361 177.235 176.870 0.007 0.000 1.059 118 L CA 0.042 54.871 54.840 -0.019 0.000 0.816 118 L CB -0.124 41.925 42.059 -0.016 0.000 1.191 118 L HN 0.720 nan 8.230 nan 0.000 0.431 119 L N 3.101 124.337 121.223 0.022 0.000 2.168 119 L HA 0.238 4.579 4.340 0.001 0.000 0.203 119 L C 0.657 177.569 176.870 0.069 0.000 1.078 119 L CA 0.666 55.517 54.840 0.019 0.000 0.780 119 L CB -0.253 41.810 42.059 0.007 0.000 0.939 119 L HN 0.825 nan 8.230 nan 0.000 0.451 120 S N -1.822 113.956 115.700 0.131 0.000 2.596 120 S HA 0.410 4.881 4.470 0.001 0.000 0.270 120 S C -1.125 173.639 174.600 0.273 0.000 1.155 120 S CA -0.854 57.428 58.200 0.137 0.000 0.827 120 S CB 2.326 65.473 63.200 -0.088 0.000 1.130 120 S HN 0.111 nan 8.310 nan 0.000 0.467 121 Q N 0.493 120.460 119.800 0.278 0.000 2.340 121 Q HA 0.732 5.072 4.340 0.001 0.000 0.268 121 Q C -1.145 175.004 176.000 0.248 0.000 1.031 121 Q CA -0.929 55.034 55.803 0.267 0.000 0.804 121 Q CB 1.845 30.756 28.738 0.288 0.000 1.286 121 Q HN 1.063 nan 8.270 nan 0.000 0.448 122 A N 3.073 125.961 122.820 0.113 0.000 2.387 122 A HA 0.537 4.858 4.320 0.001 0.000 0.303 122 A C -1.925 175.521 177.584 -0.231 0.000 1.145 122 A CA -0.595 51.411 52.037 -0.052 0.000 0.801 122 A CB 0.954 19.722 19.000 -0.387 0.000 1.342 122 A HN 0.773 nan 8.150 nan 0.000 0.440 123 Y N 0.687 120.561 120.300 -0.709 0.000 2.304 123 Y HA 0.456 5.007 4.550 0.001 0.000 0.328 123 Y C 0.373 175.764 175.900 -0.849 0.000 1.123 123 Y CA -0.461 57.051 58.100 -0.979 0.000 1.218 123 Y CB 1.136 38.825 38.460 -1.284 0.000 1.207 123 Y HN 0.677 nan 8.280 nan 0.000 0.495 124 N N 3.023 120.940 118.700 -1.305 0.000 2.299 124 N HA 0.368 5.109 4.740 0.001 0.000 0.246 124 N C -0.744 173.708 175.510 -1.764 0.000 1.254 124 N CA 0.666 52.636 53.050 -1.800 0.000 0.879 124 N CB 0.495 38.436 38.487 -0.911 0.000 1.214 124 N HN 1.059 nan 8.380 nan 0.000 0.510 125 G N -0.536 107.069 108.800 -1.991 0.000 2.663 125 G HA2 -0.155 3.806 3.960 0.001 0.000 0.686 125 G HA3 -0.155 3.806 3.960 0.001 0.000 0.686 125 G C -0.846 173.704 174.900 -0.583 0.000 1.246 125 G CA -0.724 43.728 45.100 -1.080 0.000 0.795 125 G HN 0.088 nan 8.290 nan 0.000 0.627 126 T N 1.844 116.285 114.554 -0.189 0.000 2.824 126 T HA 0.633 4.984 4.350 0.001 0.000 0.280 126 T C 0.707 175.317 174.700 -0.150 0.000 0.995 126 T CA -0.590 61.452 62.100 -0.098 0.000 1.009 126 T CB 1.104 70.002 68.868 0.049 0.000 0.955 126 T HN 0.671 nan 8.240 nan 0.000 0.452 127 R N 2.403 122.715 120.500 -0.313 0.000 2.441 127 R HA 0.441 4.782 4.340 0.001 0.000 0.284 127 R C 0.249 176.365 176.300 -0.307 0.000 1.070 127 R CA -0.784 55.108 56.100 -0.347 0.000 1.047 127 R CB 0.579 30.565 30.300 -0.523 0.000 1.016 127 R HN 0.489 nan 8.270 nan 0.000 0.477 128 Q N 0.544 120.344 119.800 -0.001 0.000 2.572 128 Q HA 0.436 4.776 4.340 0.001 0.000 0.284 128 Q C -0.630 175.508 176.000 0.230 0.000 1.091 128 Q CA -0.717 55.162 55.803 0.127 0.000 0.840 128 Q CB 2.051 30.842 28.738 0.089 0.000 1.433 128 Q HN 0.487 nan 8.270 nan 0.000 0.471 129 T N 1.512 116.173 114.554 0.178 0.000 2.892 129 T HA 0.398 4.749 4.350 0.001 0.000 0.311 129 T C -0.305 174.456 174.700 0.102 0.000 1.033 129 T CA -0.632 61.562 62.100 0.157 0.000 0.991 129 T CB 0.762 69.738 68.868 0.181 0.000 0.981 129 T HN 0.619 nan 8.240 nan 0.000 0.457 130 T N 0.767 115.365 114.554 0.073 0.000 2.922 130 T HA 0.798 5.149 4.350 0.001 0.000 0.285 130 T C 0.221 174.947 174.700 0.043 0.000 1.005 130 T CA -0.713 61.417 62.100 0.050 0.000 1.061 130 T CB 1.207 70.077 68.868 0.004 0.000 1.007 130 T HN 0.600 nan 8.240 nan 0.000 0.502 131 S N 0.815 116.568 115.700 0.088 0.000 2.705 131 S HA 0.440 4.911 4.470 0.001 0.000 0.280 131 S C 0.259 174.956 174.600 0.161 0.000 1.174 131 S CA -0.809 57.428 58.200 0.061 0.000 0.823 131 S CB 1.165 64.365 63.200 0.001 0.000 1.162 131 S HN 0.769 nan 8.310 nan 0.000 0.487 132 N N 0.012 118.752 118.700 0.067 0.000 2.353 132 N HA 0.096 4.837 4.740 0.001 0.000 0.185 132 N C 0.159 175.604 175.510 -0.109 0.000 1.098 132 N CA -0.213 52.917 53.050 0.132 0.000 0.872 132 N CB -0.274 38.237 38.487 0.040 0.000 0.970 132 N HN 0.731 nan 8.380 nan 0.000 0.467 133 R N -0.765 119.461 120.500 -0.457 0.000 2.807 133 R HA 0.798 5.139 4.340 0.001 0.000 0.276 133 R C -0.955 174.662 176.300 -1.139 0.000 0.979 133 R CA -1.098 54.469 56.100 -0.889 0.000 0.928 133 R CB 1.199 31.256 30.300 -0.404 0.000 1.191 133 R HN -0.051 nan 8.270 nan 0.000 0.471 134 A N 2.504 124.584 122.820 -1.234 0.000 2.450 134 A HA 0.315 4.636 4.320 0.001 0.000 0.255 134 A C -0.047 177.411 177.584 -0.209 0.000 1.096 134 A CA -0.403 51.307 52.037 -0.545 0.000 0.778 134 A CB -0.114 18.789 19.000 -0.161 0.000 1.031 134 A HN 0.674 nan 8.150 nan 0.000 0.494 135 I N 2.977 123.516 120.570 -0.052 0.000 2.347 135 I HA 0.170 4.341 4.170 0.001 0.000 0.283 135 I C 0.454 176.615 176.117 0.072 0.000 1.058 135 I CA 0.062 61.376 61.300 0.023 0.000 1.202 135 I CB 0.844 38.890 38.000 0.077 0.000 1.386 135 I HN 0.816 nan 8.210 nan 0.000 0.475 136 N N 2.611 121.349 118.700 0.064 0.000 2.220 136 N HA 0.083 4.824 4.740 0.001 0.000 0.195 136 N C -0.179 175.399 175.510 0.112 0.000 1.123 136 N CA -0.058 53.043 53.050 0.084 0.000 0.874 136 N CB 0.585 39.107 38.487 0.059 0.000 0.995 136 N HN 0.667 nan 8.380 nan 0.000 0.498 137 S N -1.699 114.079 115.700 0.130 0.000 2.636 137 S HA 0.210 4.681 4.470 0.001 0.000 0.266 137 S C 0.330 175.030 174.600 0.167 0.000 1.147 137 S CA -0.845 57.462 58.200 0.177 0.000 0.815 137 S CB 0.208 63.466 63.200 0.097 0.000 1.119 137 S HN 0.006 nan 8.310 nan 0.000 0.470 138 I N 1.092 121.713 120.570 0.085 0.000 2.567 138 I HA -0.055 4.116 4.170 0.001 0.000 0.257 138 I C 2.415 178.434 176.117 -0.163 0.000 1.184 138 I CA 1.554 62.700 61.300 -0.258 0.000 1.451 138 I CB -0.609 37.044 38.000 -0.580 0.000 1.089 138 I HN 0.846 nan 8.210 nan 0.000 0.441 139 A N 0.216 122.991 122.820 -0.076 0.000 1.978 139 A HA -0.237 4.083 4.320 0.001 0.000 0.220 139 A C 1.842 179.388 177.584 -0.063 0.000 1.170 139 A CA 2.043 54.040 52.037 -0.068 0.000 0.636 139 A CB -0.476 18.501 19.000 -0.038 0.000 0.810 139 A HN 0.478 nan 8.150 nan 0.000 0.448 140 D N -0.707 119.669 120.400 -0.039 0.000 2.289 140 D HA -0.028 4.613 4.640 0.001 0.000 0.207 140 D C 1.731 178.001 176.300 -0.050 0.000 0.966 140 D CA 0.526 54.502 54.000 -0.040 0.000 0.868 140 D CB -0.210 40.578 40.800 -0.020 0.000 0.943 140 D HN 0.290 nan 8.370 nan 0.000 0.514 141 M N 0.666 120.231 119.600 -0.058 0.000 2.358 141 M HA -0.051 4.430 4.480 0.001 0.000 0.264 141 M C 0.756 176.986 176.300 -0.117 0.000 1.064 141 M CA 0.637 55.885 55.300 -0.087 0.000 1.093 141 M CB -0.796 31.714 32.600 -0.149 0.000 1.401 141 M HN -0.152 nan 8.290 nan 0.000 0.440 142 K N 0.836 121.166 120.400 -0.116 0.000 2.453 142 K HA 0.143 4.464 4.320 0.001 0.000 0.280 142 K C 1.076 177.620 176.600 -0.093 0.000 1.045 142 K CA 0.719 56.940 56.287 -0.109 0.000 1.059 142 K CB -0.103 32.339 32.500 -0.098 0.000 0.901 142 K HN 0.544 nan 8.250 nan 0.000 0.475 143 G N 2.714 111.458 108.800 -0.094 0.000 2.162 143 G HA2 -0.275 3.686 3.960 0.001 0.000 0.260 143 G HA3 -0.275 3.686 3.960 0.001 0.000 0.260 143 G C -0.165 174.687 174.900 -0.080 0.000 0.976 143 G CA -0.047 45.004 45.100 -0.082 0.000 0.655 143 G HN 0.497 nan 8.290 nan 0.000 0.533 144 L N 0.615 121.786 121.223 -0.086 0.000 2.361 144 L HA 0.655 4.996 4.340 0.001 0.000 0.278 144 L C 0.603 177.427 176.870 -0.076 0.000 1.113 144 L CA -0.518 54.275 54.840 -0.078 0.000 0.849 144 L CB 0.904 42.919 42.059 -0.073 0.000 1.155 144 L HN 0.127 nan 8.230 nan 0.000 0.452 145 K N 4.778 125.138 120.400 -0.067 0.000 2.219 145 K HA 0.353 4.674 4.320 0.001 0.000 0.280 145 K C -1.132 175.434 176.600 -0.057 0.000 1.104 145 K CA -0.217 56.033 56.287 -0.062 0.000 0.925 145 K CB 0.112 32.578 32.500 -0.056 0.000 1.261 145 K HN 0.543 nan 8.250 nan 0.000 0.445 146 L N 4.846 126.037 121.223 -0.053 0.000 2.265 146 L HA 0.468 4.809 4.340 0.001 0.000 0.289 146 L C -0.574 176.283 176.870 -0.021 0.000 1.033 146 L CA -0.634 54.184 54.840 -0.035 0.000 0.814 146 L CB 0.752 42.794 42.059 -0.030 0.000 1.203 146 L HN 0.554 nan 8.230 nan 0.000 0.423 147 R N 5.173 125.658 120.500 -0.025 0.000 2.438 147 R HA 0.618 4.958 4.340 0.001 0.000 0.287 147 R C -1.192 175.127 176.300 0.032 0.000 1.077 147 R CA -0.118 55.977 56.100 -0.008 0.000 1.034 147 R CB 0.860 31.143 30.300 -0.028 0.000 0.993 147 R HN 0.497 nan 8.270 nan 0.000 0.459 148 V N 0.374 120.316 119.914 0.047 0.000 2.914 148 V HA 0.746 4.866 4.120 0.001 0.000 0.314 148 V C -2.446 173.692 176.094 0.073 0.000 1.084 148 V CA -2.920 59.425 62.300 0.077 0.000 0.963 148 V CB 1.846 33.717 31.823 0.080 0.000 1.025 148 V HN 0.919 nan 8.190 nan 0.000 0.432 149 P HA 0.125 nan 4.420 nan 0.000 0.271 149 P C -0.481 176.848 177.300 0.047 0.000 1.244 149 P CA -0.199 62.939 63.100 0.064 0.000 0.793 149 P CB 0.392 32.114 31.700 0.037 0.000 0.984 150 N N -0.043 118.679 118.700 0.036 0.000 2.971 150 N HA 0.300 5.041 4.740 0.001 0.000 0.294 150 N C -0.352 175.169 175.510 0.018 0.000 1.210 150 N CA 0.315 53.380 53.050 0.025 0.000 1.157 150 N CB -0.793 37.705 38.487 0.018 0.000 1.450 150 N HN 0.387 nan 8.380 nan 0.000 0.527 151 A N -0.246 122.593 122.820 0.032 0.000 2.429 151 A HA 0.633 4.954 4.320 0.001 0.000 0.289 151 A C 0.751 178.376 177.584 0.068 0.000 1.043 151 A CA -0.650 51.411 52.037 0.040 0.000 0.722 151 A CB 1.040 20.061 19.000 0.036 0.000 1.243 151 A HN 0.300 nan 8.150 nan 0.000 0.415 152 A N 1.569 124.439 122.820 0.083 0.000 2.067 152 A HA 0.045 4.366 4.320 0.001 0.000 0.219 152 A C 1.924 179.600 177.584 0.154 0.000 1.158 152 A CA 2.483 54.586 52.037 0.110 0.000 0.661 152 A CB -0.345 18.729 19.000 0.124 0.000 0.801 152 A HN 1.186 nan 8.150 nan 0.000 0.452 153 T N -1.207 113.449 114.554 0.170 0.000 3.067 153 T HA -0.007 4.344 4.350 0.001 0.000 0.257 153 T C 1.416 176.222 174.700 0.176 0.000 1.105 153 T CA 1.343 63.579 62.100 0.226 0.000 1.104 153 T CB -0.407 68.591 68.868 0.217 0.000 0.925 153 T HN 0.581 nan 8.240 nan 0.000 0.498 154 N N 0.525 119.310 118.700 0.142 0.000 2.336 154 N HA 0.256 4.996 4.740 0.001 0.000 0.177 154 N C 1.684 177.282 175.510 0.146 0.000 1.018 154 N CA 0.435 53.585 53.050 0.167 0.000 0.878 154 N CB -0.203 38.364 38.487 0.133 0.000 0.997 154 N HN 0.243 nan 8.380 nan 0.000 0.433 155 L N 0.625 121.900 121.223 0.086 0.000 2.042 155 L HA -0.186 4.155 4.340 0.001 0.000 0.210 155 L C 2.296 179.166 176.870 -0.000 0.000 1.076 155 L CA 1.412 56.275 54.840 0.039 0.000 0.749 155 L CB -0.442 41.638 42.059 0.035 0.000 0.893 155 L HN 0.223 nan 8.230 nan 0.000 0.432 156 A N -1.184 121.619 122.820 -0.028 0.000 1.930 156 A HA -0.269 4.051 4.320 0.001 0.000 0.217 156 A C 2.165 179.669 177.584 -0.133 0.000 1.175 156 A CA 1.482 53.396 52.037 -0.206 0.000 0.627 156 A CB -0.840 17.709 19.000 -0.753 0.000 0.815 156 A HN 0.525 nan 8.150 nan 0.000 0.443 157 Y N 0.835 121.060 120.300 -0.125 0.000 2.145 157 Y HA -0.104 4.447 4.550 0.001 0.000 0.286 157 Y C 2.567 178.448 175.900 -0.031 0.000 1.145 157 Y CA 1.318 59.393 58.100 -0.042 0.000 1.148 157 Y CB -0.762 37.697 38.460 -0.002 0.000 0.981 157 Y HN 0.291 nan 8.280 nan 0.000 0.507 158 A N 1.242 123.896 122.820 -0.278 0.000 1.865 158 A HA -0.287 4.033 4.320 0.001 0.000 0.217 158 A C 2.289 179.707 177.584 -0.277 0.000 1.191 158 A CA 2.635 54.470 52.037 -0.338 0.000 0.623 158 A CB -0.953 17.973 19.000 -0.124 0.000 0.826 158 A HN 0.665 nan 8.150 nan 0.000 0.444 159 K N -1.927 118.362 120.400 -0.185 0.000 2.097 159 K HA -0.136 4.185 4.320 0.001 0.000 0.205 159 K C 1.727 178.151 176.600 -0.294 0.000 1.050 159 K CA 1.820 57.970 56.287 -0.228 0.000 0.938 159 K CB -0.536 31.821 32.500 -0.237 0.000 0.718 159 K HN 0.467 nan 8.250 nan 0.000 0.442 160 Y N 0.288 120.434 120.300 -0.256 0.000 2.395 160 Y HA -0.017 4.534 4.550 0.001 0.000 0.293 160 Y C 2.133 177.889 175.900 -0.239 0.000 1.123 160 Y CA 0.484 58.456 58.100 -0.212 0.000 1.227 160 Y CB 0.248 38.596 38.460 -0.187 0.000 1.012 160 Y HN -0.100 nan 8.280 nan 0.000 0.552 161 V N -0.800 118.994 119.914 -0.201 0.000 3.141 161 V HA -0.015 4.105 4.120 0.001 0.000 0.265 161 V C 1.651 177.561 176.094 -0.307 0.000 1.126 161 V CA 1.655 63.751 62.300 -0.341 0.000 1.141 161 V CB -0.558 30.941 31.823 -0.540 0.000 0.743 161 V HN 0.691 nan 8.190 nan 0.000 0.492 162 G N -0.797 107.850 108.800 -0.254 0.000 2.157 162 G HA2 -0.136 3.825 3.960 0.001 0.000 0.239 162 G HA3 -0.136 3.825 3.960 0.001 0.000 0.239 162 G C 0.277 175.063 174.900 -0.191 0.000 0.982 162 G CA 0.280 45.254 45.100 -0.211 0.000 0.650 162 G HN 1.028 nan 8.290 nan 0.000 0.527 163 A N -0.184 122.508 122.820 -0.213 0.000 2.280 163 A HA 0.779 5.100 4.320 0.001 0.000 0.268 163 A C 0.789 178.286 177.584 -0.145 0.000 1.111 163 A CA 0.693 52.627 52.037 -0.172 0.000 0.814 163 A CB 0.626 19.513 19.000 -0.189 0.000 1.093 163 A HN 1.045 nan 8.150 nan 0.000 0.498 164 S N 2.550 118.183 115.700 -0.112 0.000 2.505 164 S HA 0.412 4.882 4.470 0.001 0.000 0.280 164 S C -2.659 171.896 174.600 -0.074 0.000 1.197 164 S CA -0.962 57.184 58.200 -0.091 0.000 1.138 164 S CB 0.500 63.654 63.200 -0.076 0.000 1.010 164 S HN 0.569 nan 8.310 nan 0.000 0.480 165 P HA 0.084 nan 4.420 nan 0.000 0.267 165 P C -0.379 176.901 177.300 -0.033 0.000 1.205 165 P CA -0.033 63.039 63.100 -0.047 0.000 0.765 165 P CB 0.673 32.348 31.700 -0.042 0.000 0.828 166 T N 3.968 118.508 114.554 -0.022 0.000 2.864 166 T HA 0.468 4.818 4.350 0.001 0.000 0.310 166 T C -2.763 171.938 174.700 0.000 0.000 1.040 166 T CA -2.665 59.426 62.100 -0.016 0.000 0.977 166 T CB 0.306 69.160 68.868 -0.024 0.000 0.976 166 T HN 0.127 nan 8.240 nan 0.000 0.459 167 P HA 0.415 nan 4.420 nan 0.000 0.275 167 P C -0.394 176.921 177.300 0.025 0.000 1.227 167 P CA -0.339 62.774 63.100 0.022 0.000 0.781 167 P CB 0.573 32.284 31.700 0.020 0.000 0.906 168 M N 0.598 120.223 119.600 0.042 0.000 2.949 168 M HA 0.778 5.259 4.480 0.001 0.000 0.270 168 M C -1.814 174.536 176.300 0.084 0.000 1.221 168 M CA -1.185 54.146 55.300 0.051 0.000 0.818 168 M CB 1.586 34.211 32.600 0.041 0.000 1.635 168 M HN 0.223 nan 8.290 nan 0.000 0.492 169 A N 0.786 123.664 122.820 0.098 0.000 2.271 169 A HA 0.596 4.917 4.320 0.001 0.000 0.288 169 A C 0.211 177.934 177.584 0.232 0.000 1.094 169 A CA -0.548 51.576 52.037 0.145 0.000 0.828 169 A CB 0.117 19.189 19.000 0.119 0.000 1.091 169 A HN 0.850 nan 8.150 nan 0.000 0.493 170 F N 1.861 121.862 119.950 0.085 0.000 2.120 170 F HA -0.219 4.308 4.527 0.001 0.000 0.300 170 F C 2.618 178.512 175.800 0.157 0.000 1.095 170 F CA 2.527 60.604 58.000 0.128 0.000 1.249 170 F CB -0.597 38.469 39.000 0.109 0.000 0.995 170 F HN 0.544 nan 8.300 nan 0.000 0.480 171 S N -0.804 114.976 115.700 0.134 0.000 2.474 171 S HA -0.112 4.358 4.470 0.001 0.000 0.235 171 S C 1.448 176.069 174.600 0.035 0.000 0.997 171 S CA 1.039 59.243 58.200 0.007 0.000 0.949 171 S CB -0.410 62.815 63.200 0.041 0.000 0.766 171 S HN 0.390 nan 8.310 nan 0.000 0.517 172 E N 1.124 121.367 120.200 0.071 0.000 2.478 172 E HA 0.199 4.550 4.350 0.001 0.000 0.194 172 E C 1.882 178.515 176.600 0.054 0.000 1.045 172 E CA 0.117 56.552 56.400 0.059 0.000 0.868 172 E CB -0.362 29.370 29.700 0.053 0.000 0.885 172 E HN 0.494 nan 8.360 nan 0.000 0.505 173 V N 0.223 120.180 119.914 0.072 0.000 2.407 173 V HA -0.212 3.909 4.120 0.001 0.000 0.245 173 V C 2.108 178.179 176.094 -0.038 0.000 1.041 173 V CA 1.326 63.619 62.300 -0.012 0.000 1.040 173 V CB -0.648 31.163 31.823 -0.020 0.000 0.671 173 V HN 0.218 nan 8.190 nan 0.000 0.455 174 Y N 0.315 120.653 120.300 0.062 0.000 2.181 174 Y HA -0.221 4.329 4.550 0.001 0.000 0.288 174 Y C 2.317 178.210 175.900 -0.012 0.000 1.146 174 Y CA 1.752 59.899 58.100 0.078 0.000 1.164 174 Y CB -0.043 38.494 38.460 0.128 0.000 0.982 174 Y HN 0.146 nan 8.280 nan 0.000 0.515 175 L N -0.260 121.079 121.223 0.192 0.000 2.017 175 L HA -0.218 4.123 4.340 0.001 0.000 0.208 175 L C 2.562 179.423 176.870 -0.015 0.000 1.073 175 L CA 1.763 56.661 54.840 0.097 0.000 0.745 175 L CB -0.662 41.446 42.059 0.082 0.000 0.894 175 L HN 0.323 nan 8.230 nan 0.000 0.432 176 A N -0.811 121.987 122.820 -0.037 0.000 1.969 176 A HA -0.118 4.202 4.320 0.001 0.000 0.218 176 A C 2.155 179.669 177.584 -0.116 0.000 1.169 176 A CA 1.352 53.350 52.037 -0.065 0.000 0.635 176 A CB -0.634 18.333 19.000 -0.055 0.000 0.810 176 A HN 0.458 nan 8.150 nan 0.000 0.445 177 L N -1.097 120.012 121.223 -0.189 0.000 2.005 177 L HA -0.219 4.122 4.340 0.001 0.000 0.207 177 L C 2.845 179.585 176.870 -0.218 0.000 1.072 177 L CA 1.772 56.470 54.840 -0.237 0.000 0.744 177 L CB -0.620 41.220 42.059 -0.365 0.000 0.895 177 L HN 0.550 nan 8.230 nan 0.000 0.433 178 Q N -0.029 119.605 119.800 -0.276 0.000 2.197 178 Q HA -0.239 4.102 4.340 0.001 0.000 0.207 178 Q C 1.792 177.731 176.000 -0.101 0.000 0.984 178 Q CA 2.253 57.932 55.803 -0.207 0.000 0.869 178 Q CB 0.001 28.629 28.738 -0.184 0.000 0.906 178 Q HN 0.610 nan 8.270 nan 0.000 0.426 179 T N -3.315 111.191 114.554 -0.080 0.000 3.069 179 T HA 0.146 4.496 4.350 0.001 0.000 0.252 179 T C 0.386 175.056 174.700 -0.050 0.000 1.053 179 T CA 0.244 62.315 62.100 -0.049 0.000 0.964 179 T CB 0.219 69.069 68.868 -0.030 0.000 1.005 179 T HN 0.364 nan 8.240 nan 0.000 0.532 180 N N 0.401 119.061 118.700 -0.066 0.000 2.818 180 N HA -0.165 4.575 4.740 0.001 0.000 0.250 180 N C 0.863 176.342 175.510 -0.052 0.000 1.108 180 N CA 0.818 53.833 53.050 -0.058 0.000 0.745 180 N CB -1.478 36.983 38.487 -0.044 0.000 1.104 180 N HN 0.689 nan 8.380 nan 0.000 0.557 181 A N -0.547 122.240 122.820 -0.054 0.000 2.030 181 A HA 0.253 4.574 4.320 0.001 0.000 0.215 181 A C 1.106 178.659 177.584 -0.052 0.000 1.164 181 A CA 1.360 53.370 52.037 -0.046 0.000 0.697 181 A CB 0.393 19.370 19.000 -0.038 0.000 0.827 181 A HN 0.390 nan 8.150 nan 0.000 0.457 182 V N -3.621 116.252 119.914 -0.068 0.000 2.815 182 V HA 0.568 4.689 4.120 0.001 0.000 0.314 182 V C -0.326 175.719 176.094 -0.082 0.000 1.064 182 V CA -0.654 61.602 62.300 -0.073 0.000 0.952 182 V CB 1.776 33.550 31.823 -0.080 0.000 1.020 182 V HN 0.144 nan 8.190 nan 0.000 0.439 183 D N 1.823 122.179 120.400 -0.074 0.000 2.366 183 D HA 0.363 5.003 4.640 0.001 0.000 0.205 183 D C 0.733 176.991 176.300 -0.071 0.000 1.022 183 D CA 1.487 55.445 54.000 -0.070 0.000 0.868 183 D CB 1.195 41.955 40.800 -0.067 0.000 0.953 183 D HN 0.980 nan 8.370 nan 0.000 0.514 184 G N -0.079 108.674 108.800 -0.078 0.000 2.600 184 G HA2 0.510 4.471 3.960 0.001 0.000 0.293 184 G HA3 0.510 4.471 3.960 0.001 0.000 0.293 184 G C -1.689 173.154 174.900 -0.096 0.000 1.408 184 G CA -0.636 44.419 45.100 -0.075 0.000 0.782 184 G HN 0.081 nan 8.290 nan 0.000 0.482 185 Q N -1.458 118.293 119.800 -0.081 0.000 2.648 185 Q HA 0.748 5.089 4.340 0.001 0.000 0.300 185 Q C -1.532 174.503 176.000 0.057 0.000 0.954 185 Q CA -0.940 54.833 55.803 -0.051 0.000 0.757 185 Q CB 1.672 30.286 28.738 -0.206 0.000 1.482 185 Q HN 0.736 nan 8.270 nan 0.000 0.437 186 E N 0.677 120.953 120.200 0.126 0.000 2.321 186 E HA 0.830 5.181 4.350 0.001 0.000 0.278 186 E C -1.142 175.575 176.600 0.194 0.000 0.902 186 E CA -0.734 55.790 56.400 0.206 0.000 0.758 186 E CB 1.825 31.696 29.700 0.286 0.000 1.213 186 E HN 0.628 nan 8.360 nan 0.000 0.426 187 N N 1.516 120.311 118.700 0.159 0.000 4.851 187 N HA 0.186 4.927 4.740 0.001 0.000 0.190 187 N C -2.995 172.575 175.510 0.101 0.000 1.101 187 N CA -1.059 52.072 53.050 0.135 0.000 0.958 187 N CB 1.628 40.289 38.487 0.290 0.000 1.570 187 N HN 0.338 nan 8.380 nan 0.000 0.601 188 P HA 0.191 nan 4.420 nan 0.000 0.271 188 P C 1.310 178.715 177.300 0.174 0.000 1.233 188 P CA -0.300 62.844 63.100 0.073 0.000 0.789 188 P CB 0.788 32.508 31.700 0.035 0.000 0.951 189 L N 0.707 122.055 121.223 0.209 0.000 2.021 189 L HA -0.310 4.031 4.340 0.001 0.000 0.215 189 L C 2.410 179.503 176.870 0.371 0.000 1.074 189 L CA 2.368 57.418 54.840 0.349 0.000 0.760 189 L CB -1.388 40.891 42.059 0.367 0.000 0.889 189 L HN 0.437 nan 8.230 nan 0.000 0.433 190 A N 0.132 123.081 122.820 0.215 0.000 1.917 190 A HA -0.248 4.073 4.320 0.001 0.000 0.219 190 A C 2.526 180.193 177.584 0.138 0.000 1.182 190 A CA 2.146 54.233 52.037 0.082 0.000 0.633 190 A CB -0.752 18.142 19.000 -0.178 0.000 0.819 190 A HN 0.460 nan 8.150 nan 0.000 0.448 191 A N -0.894 122.041 122.820 0.191 0.000 1.969 191 A HA 0.062 4.383 4.320 0.001 0.000 0.218 191 A C 2.187 179.838 177.584 0.111 0.000 1.169 191 A CA 1.616 53.766 52.037 0.188 0.000 0.635 191 A CB -0.759 18.389 19.000 0.246 0.000 0.810 191 A HN 0.401 nan 8.150 nan 0.000 0.445 192 V N -0.076 119.963 119.914 0.208 0.000 2.515 192 V HA -0.275 3.846 4.120 0.001 0.000 0.250 192 V C 2.654 178.911 176.094 0.273 0.000 1.058 192 V CA 2.241 64.655 62.300 0.189 0.000 1.064 192 V CB -0.628 31.221 31.823 0.043 0.000 0.675 192 V HN 0.781 nan 8.190 nan 0.000 0.461 193 Q N -0.098 120.013 119.800 0.518 0.000 2.062 193 Q HA -0.118 4.223 4.340 0.001 0.000 0.196 193 Q C 2.286 178.474 176.000 0.314 0.000 0.967 193 Q CA 1.594 57.812 55.803 0.693 0.000 0.832 193 Q CB -0.245 28.787 28.738 0.489 0.000 0.899 193 Q HN 0.583 nan 8.270 nan 0.000 0.442 194 A N 0.518 123.399 122.820 0.102 0.000 1.972 194 A HA -0.158 4.163 4.320 0.001 0.000 0.219 194 A C 1.864 179.355 177.584 -0.154 0.000 1.169 194 A CA 1.264 53.288 52.037 -0.022 0.000 0.635 194 A CB -0.246 18.742 19.000 -0.020 0.000 0.810 194 A HN 0.405 nan 8.150 nan 0.000 0.446 195 Q N -0.800 118.792 119.800 -0.346 0.000 2.360 195 Q HA 0.077 4.418 4.340 0.001 0.000 0.202 195 Q C -0.349 175.335 176.000 -0.527 0.000 0.915 195 Q CA 0.257 55.645 55.803 -0.691 0.000 0.943 195 Q CB 0.188 27.977 28.738 -1.582 0.000 1.064 195 Q HN 0.690 nan 8.270 nan 0.000 0.511 196 K N 0.108 120.317 120.400 -0.319 0.000 3.035 196 K HA -0.186 4.134 4.320 0.001 0.000 0.262 196 K C 0.121 176.499 176.600 -0.370 0.000 1.024 196 K CA 0.282 56.282 56.287 -0.478 0.000 0.748 196 K CB -1.526 30.756 32.500 -0.363 0.000 1.247 196 K HN 0.115 nan 8.250 nan 0.000 0.482 197 F N -0.164 119.681 119.950 -0.175 0.000 2.546 197 F HA -0.123 4.405 4.527 0.001 0.000 0.298 197 F C 2.190 177.869 175.800 -0.201 0.000 1.120 197 F CA 1.047 58.965 58.000 -0.136 0.000 1.456 197 F CB -0.810 38.151 39.000 -0.064 0.000 1.088 197 F HN 0.353 nan 8.300 nan 0.000 0.572 198 Y N -0.904 119.456 120.300 0.099 0.000 2.314 198 Y HA 0.006 4.557 4.550 0.001 0.000 0.293 198 Y C 1.928 177.832 175.900 0.007 0.000 1.129 198 Y CA 0.406 58.488 58.100 -0.031 0.000 1.201 198 Y CB -1.520 36.912 38.460 -0.047 0.000 0.999 198 Y HN 0.078 nan 8.280 nan 0.000 0.541 199 E N 0.664 120.745 120.200 -0.197 0.000 2.114 199 E HA -0.174 4.177 4.350 0.001 0.000 0.199 199 E C 1.685 178.253 176.600 -0.054 0.000 1.008 199 E CA 2.411 58.789 56.400 -0.036 0.000 0.810 199 E CB -0.142 29.567 29.700 0.014 0.000 0.739 199 E HN 0.574 nan 8.360 nan 0.000 0.456 200 V N -2.417 117.399 119.914 -0.163 0.000 3.380 200 V HA 0.211 4.332 4.120 0.001 0.000 0.307 200 V C -0.136 175.861 176.094 -0.161 0.000 1.434 200 V CA -0.378 61.778 62.300 -0.239 0.000 1.075 200 V CB 0.499 31.989 31.823 -0.556 0.000 0.954 200 V HN -0.050 nan 8.190 nan 0.000 0.444 201 Q N 0.771 120.519 119.800 -0.087 0.000 2.304 201 Q HA 0.537 4.878 4.340 0.001 0.000 0.270 201 Q C -0.534 175.439 176.000 -0.045 0.000 1.035 201 Q CA -0.365 55.415 55.803 -0.038 0.000 0.781 201 Q CB 2.673 31.388 28.738 -0.039 0.000 1.261 201 Q HN 0.134 nan 8.270 nan 0.000 0.444 202 K N 1.496 121.857 120.400 -0.065 0.000 2.373 202 K HA 0.287 4.607 4.320 0.001 0.000 0.202 202 K C -0.310 175.809 176.600 -0.803 0.000 1.025 202 K CA 0.184 56.249 56.287 -0.370 0.000 1.115 202 K CB 0.507 32.758 32.500 -0.415 0.000 0.858 202 K HN 0.365 nan 8.250 nan 0.000 0.525 203 F N 0.374 120.306 119.950 -0.030 0.000 2.563 203 F HA 0.500 5.028 4.527 0.001 0.000 0.316 203 F C -0.399 175.378 175.800 -0.039 0.000 1.076 203 F CA -1.493 56.491 58.000 -0.027 0.000 0.921 203 F CB 1.686 40.675 39.000 -0.018 0.000 1.209 203 F HN -0.298 nan 8.300 nan 0.000 0.462 204 L N 2.419 123.714 121.223 0.120 0.000 2.505 204 L HA 0.903 5.244 4.340 0.001 0.000 0.266 204 L C -1.538 175.360 176.870 0.046 0.000 0.954 204 L CA -0.589 54.283 54.840 0.054 0.000 0.852 204 L CB 1.678 43.732 42.059 -0.009 0.000 1.282 204 L HN 0.708 nan 8.230 nan 0.000 0.403 205 A N 5.693 128.542 122.820 0.047 0.000 2.331 205 A HA 0.771 5.091 4.320 0.001 0.000 0.320 205 A C -0.570 177.015 177.584 0.001 0.000 1.138 205 A CA -0.633 51.412 52.037 0.013 0.000 0.790 205 A CB 1.096 20.124 19.000 0.046 0.000 1.206 205 A HN 0.642 nan 8.150 nan 0.000 0.470 206 M N 3.084 122.657 119.600 -0.045 0.000 2.775 206 M HA 0.169 4.649 4.480 0.001 0.000 0.313 206 M C 0.874 177.167 176.300 -0.011 0.000 1.429 206 M CA 0.304 55.601 55.300 -0.004 0.000 1.494 206 M CB -0.537 32.071 32.600 0.013 0.000 1.274 206 M HN 0.776 nan 8.290 nan 0.000 0.491 207 T N 1.122 115.679 114.554 0.004 0.000 3.000 207 T HA 0.074 4.425 4.350 0.001 0.000 0.248 207 T C 0.848 175.598 174.700 0.084 0.000 1.034 207 T CA 0.295 62.369 62.100 -0.044 0.000 1.060 207 T CB 0.197 69.091 68.868 0.044 0.000 0.983 207 T HN 0.691 nan 8.240 nan 0.000 0.482 208 N N 1.753 120.480 118.700 0.045 0.000 2.693 208 N HA -0.194 4.546 4.740 0.001 0.000 0.249 208 N C 0.692 176.072 175.510 -0.217 0.000 1.119 208 N CA 1.154 54.198 53.050 -0.010 0.000 0.717 208 N CB -1.462 37.098 38.487 0.121 0.000 1.071 208 N HN 0.746 nan 8.380 nan 0.000 0.555 209 H N -0.814 117.989 119.070 -0.446 0.000 2.436 209 H HA 0.203 4.759 4.556 0.001 0.000 0.294 209 H C 0.695 175.606 175.328 -0.696 0.000 1.048 209 H CA 0.564 56.039 56.048 -0.954 0.000 1.353 209 H CB 0.518 29.672 29.762 -1.014 0.000 1.414 209 H HN 0.320 nan 8.280 nan 0.000 0.536 210 I N 1.598 121.709 120.570 -0.766 0.000 2.548 210 I HA 0.175 4.346 4.170 0.001 0.000 0.287 210 I C -1.061 174.878 176.117 -0.297 0.000 1.103 210 I CA -0.875 60.170 61.300 -0.425 0.000 1.049 210 I CB 3.268 41.071 38.000 -0.328 0.000 1.232 210 I HN 0.017 nan 8.210 nan 0.000 0.429 211 L N 7.022 128.168 121.223 -0.127 0.000 2.276 211 L HA 0.471 4.812 4.340 0.001 0.000 0.286 211 L C -0.641 176.199 176.870 -0.051 0.000 1.061 211 L CA -0.023 54.797 54.840 -0.033 0.000 0.807 211 L CB 0.581 42.701 42.059 0.103 0.000 1.177 211 L HN 0.585 nan 8.230 nan 0.000 0.429 212 N N 3.210 121.822 118.700 -0.147 0.000 2.421 212 N HA 0.285 5.026 4.740 0.001 0.000 0.285 212 N C -1.319 174.061 175.510 -0.217 0.000 1.027 212 N CA -0.863 52.071 53.050 -0.194 0.000 0.918 212 N CB 1.137 39.449 38.487 -0.292 0.000 1.152 212 N HN 0.633 nan 8.380 nan 0.000 0.485 213 D N 0.873 121.193 120.400 -0.132 0.000 2.440 213 D HA 0.341 4.982 4.640 0.001 0.000 0.258 213 D C -0.685 175.481 176.300 -0.223 0.000 1.092 213 D CA -0.461 53.472 54.000 -0.112 0.000 1.016 213 D CB 1.134 41.957 40.800 0.038 0.000 1.141 213 D HN 0.274 nan 8.370 nan 0.000 0.552 214 Q N -0.714 118.949 119.800 -0.229 0.000 2.359 214 Q HA 0.601 4.942 4.340 0.001 0.000 0.274 214 Q C -1.559 174.409 176.000 -0.054 0.000 1.074 214 Q CA -0.553 55.099 55.803 -0.251 0.000 0.810 214 Q CB 1.930 30.329 28.738 -0.566 0.000 1.342 214 Q HN 0.507 nan 8.270 nan 0.000 0.427 215 L N 3.913 125.170 121.223 0.056 0.000 2.342 215 L HA 0.457 4.798 4.340 0.001 0.000 0.276 215 L C -0.996 176.024 176.870 0.250 0.000 0.997 215 L CA -0.826 54.121 54.840 0.179 0.000 0.838 215 L CB 1.073 43.209 42.059 0.128 0.000 1.224 215 L HN 0.724 nan 8.230 nan 0.000 0.416 216 Y N 4.585 124.990 120.300 0.174 0.000 2.674 216 Y HA 0.236 4.787 4.550 0.001 0.000 0.354 216 Y C 0.265 176.153 175.900 -0.020 0.000 1.089 216 Y CA -0.210 57.929 58.100 0.065 0.000 1.444 216 Y CB 0.153 38.581 38.460 -0.053 0.000 1.187 216 Y HN 0.382 nan 8.280 nan 0.000 0.523 217 L N 4.240 125.476 121.223 0.022 0.000 2.331 217 L HA 0.734 5.074 4.340 0.001 0.000 0.275 217 L C -0.473 176.355 176.870 -0.071 0.000 1.022 217 L CA -1.154 53.678 54.840 -0.014 0.000 0.812 217 L CB 1.643 43.711 42.059 0.015 0.000 1.257 217 L HN 0.272 nan 8.230 nan 0.000 0.435 218 V N 1.396 121.237 119.914 -0.122 0.000 2.656 218 V HA 0.358 4.478 4.120 0.001 0.000 0.307 218 V C 0.093 176.049 176.094 -0.230 0.000 1.051 218 V CA -0.421 61.725 62.300 -0.257 0.000 0.893 218 V CB 2.300 33.992 31.823 -0.219 0.000 0.999 218 V HN 0.865 nan 8.190 nan 0.000 0.426 219 S N 5.168 120.707 115.700 -0.269 0.000 2.575 219 S HA 0.020 4.491 4.470 0.001 0.000 0.295 219 S C 1.280 175.830 174.600 -0.082 0.000 1.267 219 S CA 0.158 58.264 58.200 -0.156 0.000 1.074 219 S CB 0.098 63.200 63.200 -0.164 0.000 0.829 219 S HN 0.867 nan 8.310 nan 0.000 0.497 220 N N 3.859 122.539 118.700 -0.034 0.000 2.205 220 N HA -0.101 4.639 4.740 0.001 0.000 0.186 220 N C 1.524 177.051 175.510 0.029 0.000 1.015 220 N CA 1.044 54.112 53.050 0.030 0.000 0.862 220 N CB -0.228 38.269 38.487 0.015 0.000 0.986 220 N HN 0.661 nan 8.380 nan 0.000 0.429 221 E N 0.115 120.310 120.200 -0.008 0.000 2.077 221 E HA -0.083 4.267 4.350 0.001 0.000 0.193 221 E C 1.747 178.343 176.600 -0.008 0.000 0.989 221 E CA 1.060 57.455 56.400 -0.009 0.000 0.800 221 E CB -0.392 29.296 29.700 -0.019 0.000 0.746 221 E HN 0.414 nan 8.360 nan 0.000 0.452 222 T N 0.520 115.054 114.554 -0.033 0.000 2.668 222 T HA -0.150 4.200 4.350 0.001 0.000 0.258 222 T C 1.808 176.511 174.700 0.004 0.000 1.051 222 T CA 1.231 63.304 62.100 -0.045 0.000 1.155 222 T CB -0.706 68.066 68.868 -0.159 0.000 0.864 222 T HN 0.155 nan 8.240 nan 0.000 0.413 223 Y N 2.176 122.407 120.300 -0.115 0.000 2.128 223 Y HA -0.087 4.463 4.550 0.001 0.000 0.284 223 Y C 2.104 177.972 175.900 -0.053 0.000 1.154 223 Y CA 1.313 59.370 58.100 -0.072 0.000 1.149 223 Y CB -0.190 38.242 38.460 -0.046 0.000 0.976 223 Y HN 0.091 nan 8.280 nan 0.000 0.505 224 K N -0.286 120.115 120.400 0.002 0.000 2.459 224 K HA -0.032 4.289 4.320 0.001 0.000 0.193 224 K C 1.122 177.677 176.600 -0.076 0.000 1.030 224 K CA 0.588 56.829 56.287 -0.075 0.000 1.026 224 K CB 0.169 32.673 32.500 0.006 0.000 0.809 224 K HN 0.302 nan 8.250 nan 0.000 0.504 225 E N 0.472 120.638 120.200 -0.057 0.000 2.481 225 E HA 0.105 4.456 4.350 0.001 0.000 0.198 225 E C 0.148 176.712 176.600 -0.060 0.000 1.027 225 E CA 0.102 56.482 56.400 -0.033 0.000 0.900 225 E CB 0.483 30.188 29.700 0.009 0.000 0.993 225 E HN 0.250 nan 8.360 nan 0.000 0.482 226 L N 3.495 124.629 121.223 -0.148 0.000 2.326 226 L HA 0.244 4.585 4.340 0.001 0.000 0.278 226 L C -2.026 174.737 176.870 -0.178 0.000 1.092 226 L CA -1.871 52.838 54.840 -0.219 0.000 0.810 226 L CB 0.751 42.633 42.059 -0.295 0.000 1.153 226 L HN -0.207 nan 8.230 nan 0.000 0.439 227 P HA -0.038 nan 4.420 nan 0.000 0.267 227 P C 0.245 177.473 177.300 -0.121 0.000 1.201 227 P CA -0.027 63.021 63.100 -0.085 0.000 0.775 227 P CB 0.641 32.321 31.700 -0.034 0.000 0.854 228 E N 1.249 121.387 120.200 -0.103 0.000 2.219 228 E HA -0.220 4.130 4.350 0.001 0.000 0.198 228 E C 1.319 177.876 176.600 -0.072 0.000 0.998 228 E CA 1.515 57.853 56.400 -0.103 0.000 0.818 228 E CB -0.087 29.570 29.700 -0.071 0.000 0.741 228 E HN 0.631 nan 8.360 nan 0.000 0.477 229 D N 0.242 120.611 120.400 -0.051 0.000 2.183 229 D HA -0.148 4.493 4.640 0.001 0.000 0.203 229 D C 1.902 178.183 176.300 -0.032 0.000 0.969 229 D CA 0.548 54.530 54.000 -0.030 0.000 0.842 229 D CB -0.112 40.679 40.800 -0.016 0.000 0.957 229 D HN 0.136 nan 8.370 nan 0.000 0.484 230 L N 0.609 121.797 121.223 -0.058 0.000 2.202 230 L HA 0.071 4.411 4.340 0.001 0.000 0.205 230 L C 2.665 179.502 176.870 -0.055 0.000 1.083 230 L CA 0.902 55.700 54.840 -0.069 0.000 0.790 230 L CB -0.829 41.155 42.059 -0.126 0.000 0.942 230 L HN -0.045 nan 8.230 nan 0.000 0.452 231 Q N -0.332 119.400 119.800 -0.113 0.000 2.045 231 Q HA -0.309 4.032 4.340 0.001 0.000 0.206 231 Q C 2.152 178.207 176.000 0.091 0.000 0.991 231 Q CA 2.071 57.799 55.803 -0.124 0.000 0.851 231 Q CB -0.262 28.233 28.738 -0.405 0.000 0.911 231 Q HN 0.381 nan 8.270 nan 0.000 0.418 232 K N 0.938 121.359 120.400 0.036 0.000 2.103 232 K HA -0.160 4.160 4.320 0.001 0.000 0.207 232 K C 2.077 178.723 176.600 0.077 0.000 1.048 232 K CA 1.634 57.961 56.287 0.067 0.000 0.930 232 K CB -0.121 32.394 32.500 0.025 0.000 0.716 232 K HN 0.260 nan 8.250 nan 0.000 0.444 233 V N -1.497 118.448 119.914 0.052 0.000 2.427 233 V HA -0.147 3.973 4.120 0.001 0.000 0.248 233 V C 2.198 178.333 176.094 0.069 0.000 1.051 233 V CA 1.415 63.736 62.300 0.036 0.000 1.048 233 V CB -0.571 31.252 31.823 -0.001 0.000 0.666 233 V HN 0.063 nan 8.190 nan 0.000 0.456 234 V N 0.744 120.741 119.914 0.138 0.000 2.237 234 V HA -0.242 3.879 4.120 0.001 0.000 0.245 234 V C 2.710 179.006 176.094 0.336 0.000 1.046 234 V CA 2.688 65.142 62.300 0.257 0.000 1.007 234 V CB -0.819 31.253 31.823 0.416 0.000 0.638 234 V HN 0.672 nan 8.190 nan 0.000 0.445 235 K N 0.665 121.238 120.400 0.289 0.000 2.020 235 K HA -0.237 4.084 4.320 0.001 0.000 0.212 235 K C 1.753 178.431 176.600 0.131 0.000 1.050 235 K CA 2.297 58.702 56.287 0.197 0.000 0.929 235 K CB -0.699 31.917 32.500 0.193 0.000 0.714 235 K HN 0.473 nan 8.250 nan 0.000 0.443 236 D N -0.108 120.357 120.400 0.109 0.000 2.117 236 D HA -0.128 4.513 4.640 0.001 0.000 0.197 236 D C 1.791 178.142 176.300 0.084 0.000 0.987 236 D CA 1.559 55.600 54.000 0.068 0.000 0.829 236 D CB -0.437 40.391 40.800 0.046 0.000 0.961 236 D HN 0.381 nan 8.370 nan 0.000 0.460 237 A N 1.228 124.127 122.820 0.131 0.000 1.858 237 A HA -0.071 4.250 4.320 0.001 0.000 0.216 237 A C 2.360 180.136 177.584 0.319 0.000 1.190 237 A CA 2.426 54.576 52.037 0.187 0.000 0.617 237 A CB -0.914 18.114 19.000 0.047 0.000 0.827 237 A HN 0.232 nan 8.150 nan 0.000 0.443 238 A N -0.552 122.478 122.820 0.351 0.000 1.948 238 A HA -0.199 4.122 4.320 0.001 0.000 0.220 238 A C 1.946 179.359 177.584 -0.284 0.000 1.177 238 A CA 1.875 53.830 52.037 -0.136 0.000 0.636 238 A CB -0.437 18.503 19.000 -0.101 0.000 0.815 238 A HN 0.505 nan 8.150 nan 0.000 0.449 239 E N 0.185 120.333 120.200 -0.087 0.000 2.107 239 E HA -0.118 4.233 4.350 0.001 0.000 0.191 239 E C 1.640 178.214 176.600 -0.045 0.000 0.982 239 E CA 0.982 57.337 56.400 -0.075 0.000 0.809 239 E CB -0.382 29.302 29.700 -0.027 0.000 0.756 239 E HN 0.627 nan 8.360 nan 0.000 0.459 240 N N 1.040 119.740 118.700 -0.001 0.000 2.171 240 N HA -0.066 4.675 4.740 0.001 0.000 0.184 240 N C 1.770 177.327 175.510 0.079 0.000 1.021 240 N CA 1.220 54.294 53.050 0.040 0.000 0.854 240 N CB -0.315 38.197 38.487 0.042 0.000 0.994 240 N HN 0.098 nan 8.380 nan 0.000 0.426 241 A N 0.975 123.829 122.820 0.057 0.000 1.972 241 A HA 0.071 4.391 4.320 0.001 0.000 0.219 241 A C 2.328 180.001 177.584 0.149 0.000 1.169 241 A CA 1.746 53.875 52.037 0.153 0.000 0.635 241 A CB -0.599 18.511 19.000 0.183 0.000 0.810 241 A HN 0.315 nan 8.150 nan 0.000 0.446 242 A N -0.184 122.565 122.820 -0.119 0.000 1.854 242 A HA -0.101 4.220 4.320 0.001 0.000 0.214 242 A C 2.053 179.733 177.584 0.160 0.000 1.192 242 A CA 1.743 53.772 52.037 -0.013 0.000 0.611 242 A CB -0.505 18.393 19.000 -0.171 0.000 0.832 242 A HN 0.475 nan 8.150 nan 0.000 0.442 243 K N -1.598 118.880 120.400 0.130 0.000 2.077 243 K HA -0.272 4.049 4.320 0.001 0.000 0.213 243 K C 1.958 178.692 176.600 0.225 0.000 1.051 243 K CA 2.296 58.682 56.287 0.164 0.000 0.929 243 K CB -0.474 32.100 32.500 0.123 0.000 0.715 243 K HN 0.618 nan 8.250 nan 0.000 0.451 244 Y N 0.553 120.924 120.300 0.118 0.000 2.200 244 Y HA -0.229 4.322 4.550 0.001 0.000 0.290 244 Y C 2.219 178.224 175.900 0.174 0.000 1.137 244 Y CA 1.887 60.057 58.100 0.117 0.000 1.163 244 Y CB -0.692 37.819 38.460 0.086 0.000 0.988 244 Y HN 0.239 nan 8.280 nan 0.000 0.518 245 H N -0.847 118.232 119.070 0.015 0.000 2.265 245 H HA -0.207 4.349 4.556 0.001 0.000 0.295 245 H C 2.045 177.438 175.328 0.108 0.000 1.084 245 H CA 2.534 58.603 56.048 0.036 0.000 1.261 245 H CB -0.175 29.716 29.762 0.214 0.000 1.360 245 H HN 0.331 nan 8.280 nan 0.000 0.487 246 T N 0.892 115.619 114.554 0.289 0.000 2.653 246 T HA -0.179 4.171 4.350 0.001 0.000 0.268 246 T C 1.953 176.778 174.700 0.208 0.000 1.035 246 T CA 1.614 63.834 62.100 0.199 0.000 1.154 246 T CB -0.107 68.831 68.868 0.117 0.000 0.862 246 T HN 0.202 nan 8.240 nan 0.000 0.441 247 K N 0.607 121.082 120.400 0.124 0.000 2.097 247 K HA 0.123 4.444 4.320 0.001 0.000 0.205 247 K C 2.148 178.746 176.600 -0.003 0.000 1.050 247 K CA 0.538 56.871 56.287 0.077 0.000 0.938 247 K CB -0.925 31.631 32.500 0.093 0.000 0.718 247 K HN 0.198 nan 8.250 nan 0.000 0.442 248 L N 0.072 121.207 121.223 -0.146 0.000 2.021 248 L HA -0.176 4.165 4.340 0.001 0.000 0.215 248 L C 2.180 178.906 176.870 -0.241 0.000 1.074 248 L CA 1.736 56.400 54.840 -0.293 0.000 0.760 248 L CB -0.879 40.867 42.059 -0.522 0.000 0.889 248 L HN 0.073 nan 8.230 nan 0.000 0.433 249 F N -1.828 118.080 119.950 -0.070 0.000 2.128 249 F HA -0.140 4.388 4.527 0.001 0.000 0.295 249 F C 2.381 178.235 175.800 0.090 0.000 1.100 249 F CA 1.004 58.981 58.000 -0.039 0.000 1.260 249 F CB -0.749 38.152 39.000 -0.165 0.000 1.009 249 F HN -0.198 nan 8.300 nan 0.000 0.476 250 V N 0.079 120.191 119.914 0.330 0.000 2.332 250 V HA -0.298 3.822 4.120 0.001 0.000 0.248 250 V C 1.816 177.979 176.094 0.114 0.000 1.055 250 V CA 2.122 64.554 62.300 0.220 0.000 1.038 250 V CB -0.523 31.377 31.823 0.129 0.000 0.651 250 V HN 0.257 nan 8.190 nan 0.000 0.450 251 D N 0.500 120.936 120.400 0.060 0.000 2.123 251 D HA -0.056 4.585 4.640 0.001 0.000 0.200 251 D C 2.224 178.518 176.300 -0.010 0.000 0.976 251 D CA 1.505 55.514 54.000 0.015 0.000 0.831 251 D CB -0.633 40.161 40.800 -0.010 0.000 0.974 251 D HN 0.451 nan 8.370 nan 0.000 0.469 252 G N 0.702 109.478 108.800 -0.041 0.000 2.422 252 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 252 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 252 G C 1.413 176.306 174.900 -0.012 0.000 1.140 252 G CA 0.299 45.353 45.100 -0.076 0.000 0.775 252 G HN 0.273 nan 8.290 nan 0.000 0.545 253 E N 0.195 120.431 120.200 0.061 0.000 2.338 253 E HA -0.069 4.282 4.350 0.001 0.000 0.197 253 E C 2.341 178.988 176.600 0.079 0.000 1.007 253 E CA 0.559 57.023 56.400 0.105 0.000 0.849 253 E CB 0.020 29.828 29.700 0.180 0.000 0.774 253 E HN 0.436 nan 8.360 nan 0.000 0.506 254 K N 0.444 120.875 120.400 0.051 0.000 2.076 254 K HA -0.077 4.244 4.320 0.001 0.000 0.204 254 K C 1.359 177.967 176.600 0.013 0.000 1.051 254 K CA 1.052 57.359 56.287 0.034 0.000 0.949 254 K CB 0.209 32.723 32.500 0.024 0.000 0.726 254 K HN 0.008 nan 8.250 nan 0.000 0.443 255 D N 0.383 120.772 120.400 -0.019 0.000 2.366 255 D HA 0.037 4.677 4.640 0.001 0.000 0.205 255 D C 1.751 178.001 176.300 -0.083 0.000 1.022 255 D CA 0.459 54.429 54.000 -0.051 0.000 0.868 255 D CB 0.360 41.106 40.800 -0.089 0.000 0.953 255 D HN 0.090 nan 8.370 nan 0.000 0.514 256 L N 0.334 121.498 121.223 -0.100 0.000 2.179 256 L HA -0.045 4.296 4.340 0.001 0.000 0.208 256 L C 2.371 179.080 176.870 -0.268 0.000 1.096 256 L CA 0.292 54.977 54.840 -0.257 0.000 0.779 256 L CB 0.023 41.962 42.059 -0.200 0.000 0.922 256 L HN -0.111 nan 8.230 nan 0.000 0.443 257 V N -0.287 119.624 119.914 -0.007 0.000 2.343 257 V HA -0.301 3.820 4.120 0.001 0.000 0.247 257 V C 2.557 178.669 176.094 0.029 0.000 1.051 257 V CA 2.392 64.753 62.300 0.102 0.000 1.036 257 V CB -0.615 31.278 31.823 0.118 0.000 0.654 257 V HN 0.469 nan 8.190 nan 0.000 0.451 258 T N 0.141 114.691 114.554 -0.006 0.000 2.720 258 T HA -0.221 4.129 4.350 0.001 0.000 0.268 258 T C 1.663 176.330 174.700 -0.055 0.000 1.037 258 T CA 2.099 64.190 62.100 -0.015 0.000 1.144 258 T CB -0.402 68.464 68.868 -0.004 0.000 0.864 258 T HN 0.502 nan 8.240 nan 0.000 0.444 259 F N 1.482 121.271 119.950 -0.268 0.000 2.134 259 F HA -0.034 4.494 4.527 0.001 0.000 0.299 259 F C 1.579 177.175 175.800 -0.341 0.000 1.097 259 F CA 0.977 58.760 58.000 -0.362 0.000 1.264 259 F CB -0.586 38.094 39.000 -0.534 0.000 1.001 259 F HN 0.092 nan 8.300 nan 0.000 0.479 260 F N 1.130 120.834 119.950 -0.410 0.000 2.293 260 F HA -0.054 4.474 4.527 0.001 0.000 0.300 260 F C 2.361 177.956 175.800 -0.340 0.000 1.086 260 F CA 1.145 58.849 58.000 -0.494 0.000 1.375 260 F CB -1.211 37.671 39.000 -0.197 0.000 1.045 260 F HN 0.097 nan 8.300 nan 0.000 0.516 261 E N 0.400 120.560 120.200 -0.067 0.000 2.047 261 E HA -0.207 4.144 4.350 0.001 0.000 0.191 261 E C 2.106 178.636 176.600 -0.117 0.000 0.987 261 E CA 1.037 57.396 56.400 -0.069 0.000 0.799 261 E CB -0.204 29.478 29.700 -0.029 0.000 0.752 261 E HN 0.348 nan 8.360 nan 0.000 0.449 262 K N 0.441 120.743 120.400 -0.164 0.000 2.127 262 K HA -0.202 4.119 4.320 0.001 0.000 0.208 262 K C 2.003 178.482 176.600 -0.203 0.000 1.047 262 K CA 1.216 57.400 56.287 -0.171 0.000 0.927 262 K CB 0.050 32.435 32.500 -0.192 0.000 0.716 262 K HN 0.025 nan 8.250 nan 0.000 0.450 263 Q N -1.144 118.469 119.800 -0.312 0.000 2.444 263 Q HA 0.043 4.383 4.340 0.001 0.000 0.206 263 Q C 1.216 177.154 176.000 -0.103 0.000 0.948 263 Q CA 1.011 56.664 55.803 -0.250 0.000 0.946 263 Q CB 1.015 29.494 28.738 -0.432 0.000 1.027 263 Q HN 0.576 nan 8.270 nan 0.000 0.513 264 G N -0.392 108.344 108.800 -0.107 0.000 2.194 264 G HA2 -0.244 3.717 3.960 0.001 0.000 0.236 264 G HA3 -0.244 3.717 3.960 0.001 0.000 0.236 264 G C 0.211 175.032 174.900 -0.132 0.000 0.987 264 G CA 0.151 45.195 45.100 -0.094 0.000 0.635 264 G HN 0.213 nan 8.290 nan 0.000 0.520 265 V N 1.233 121.077 119.914 -0.116 0.000 2.637 265 V HA 0.410 4.531 4.120 0.001 0.000 0.296 265 V C 0.740 176.746 176.094 -0.147 0.000 1.046 265 V CA 0.208 62.418 62.300 -0.151 0.000 1.066 265 V CB 1.461 33.240 31.823 -0.074 0.000 0.968 265 V HN 0.305 nan 8.190 nan 0.000 0.483 266 K N 3.814 124.070 120.400 -0.239 0.000 2.206 266 K HA 0.631 4.952 4.320 0.001 0.000 0.264 266 K C -1.169 175.404 176.600 -0.044 0.000 0.967 266 K CA -0.628 55.573 56.287 -0.143 0.000 0.844 266 K CB 1.720 34.105 32.500 -0.191 0.000 1.099 266 K HN 0.444 nan 8.250 nan 0.000 0.441 267 I N 2.019 122.585 120.570 -0.007 0.000 2.412 267 I HA 0.221 4.391 4.170 0.001 0.000 0.296 267 I C 0.309 176.372 176.117 -0.089 0.000 0.987 267 I CA -0.186 61.088 61.300 -0.044 0.000 1.180 267 I CB 1.937 39.901 38.000 -0.059 0.000 1.340 267 I HN 0.633 nan 8.210 nan 0.000 0.455 268 T N 0.758 115.228 114.554 -0.140 0.000 2.930 268 T HA 0.608 4.959 4.350 0.001 0.000 0.290 268 T C -0.583 173.943 174.700 -0.291 0.000 1.052 268 T CA -0.764 61.267 62.100 -0.114 0.000 1.017 268 T CB 1.320 70.216 68.868 0.046 0.000 1.137 268 T HN 0.552 nan 8.240 nan 0.000 0.511 269 H N 0.734 119.842 119.070 0.062 0.000 2.379 269 H HA 0.399 4.956 4.556 0.001 0.000 0.229 269 H C -2.408 172.944 175.328 0.040 0.000 1.423 269 H CA -1.278 54.796 56.048 0.044 0.000 1.375 269 H CB 0.082 29.871 29.762 0.045 0.000 1.592 269 H HN 0.500 nan 8.280 nan 0.000 0.507 270 P HA -0.033 nan 4.420 nan 0.000 0.270 270 P C 0.203 177.566 177.300 0.106 0.000 1.223 270 P CA -0.158 63.013 63.100 0.118 0.000 0.785 270 P CB 1.097 32.886 31.700 0.148 0.000 0.923 271 D N 1.147 121.637 120.400 0.150 0.000 2.401 271 D HA 0.012 4.653 4.640 0.001 0.000 0.254 271 D C 0.790 177.212 176.300 0.203 0.000 1.192 271 D CA 0.125 54.207 54.000 0.136 0.000 0.885 271 D CB 0.278 41.148 40.800 0.117 0.000 1.147 271 D HN 0.235 nan 8.370 nan 0.000 0.478 272 L N 3.555 124.840 121.223 0.103 0.000 2.592 272 L HA 0.022 4.362 4.340 0.001 0.000 0.227 272 L C 2.104 179.005 176.870 0.051 0.000 1.127 272 L CA -0.235 54.645 54.840 0.068 0.000 0.884 272 L CB 0.196 42.217 42.059 -0.063 0.000 1.065 272 L HN 0.315 nan 8.230 nan 0.000 0.457 273 V N 1.067 121.019 119.914 0.063 0.000 2.261 273 V HA -0.157 3.964 4.120 0.001 0.000 0.246 273 V C -0.059 176.059 176.094 0.041 0.000 1.047 273 V CA 2.031 64.346 62.300 0.026 0.000 1.015 273 V CB -1.344 30.496 31.823 0.028 0.000 0.642 273 V HN 0.335 nan 8.190 nan 0.000 0.446 274 P HA -0.158 nan 4.420 nan 0.000 0.216 274 P C 1.592 178.885 177.300 -0.011 0.000 1.153 274 P CA 1.543 64.657 63.100 0.023 0.000 0.858 274 P CB -0.123 31.585 31.700 0.013 0.000 0.789 275 F N 0.406 120.347 119.950 -0.014 0.000 2.015 275 F HA -0.258 4.269 4.527 0.001 0.000 0.297 275 F C 2.444 178.229 175.800 -0.026 0.000 1.141 275 F CA 1.733 59.756 58.000 0.038 0.000 1.192 275 F CB -0.951 38.104 39.000 0.093 0.000 0.957 275 F HN -0.223 nan 8.300 nan 0.000 0.491 276 K N 0.159 120.485 120.400 -0.124 0.000 2.052 276 K HA -0.270 4.050 4.320 0.001 0.000 0.215 276 K C 2.014 178.591 176.600 -0.038 0.000 1.053 276 K CA 2.047 58.208 56.287 -0.210 0.000 0.934 276 K CB -0.608 31.712 32.500 -0.300 0.000 0.717 276 K HN 0.186 nan 8.250 nan 0.000 0.450 277 E N 0.450 120.634 120.200 -0.027 0.000 2.118 277 E HA -0.134 4.217 4.350 0.001 0.000 0.195 277 E C 1.848 178.428 176.600 -0.034 0.000 0.992 277 E CA 1.631 58.020 56.400 -0.019 0.000 0.804 277 E CB -0.182 29.512 29.700 -0.010 0.000 0.741 277 E HN 0.373 nan 8.360 nan 0.000 0.458 278 S N -0.871 114.814 115.700 -0.026 0.000 2.453 278 S HA -0.096 4.375 4.470 0.001 0.000 0.231 278 S C 1.712 176.299 174.600 -0.022 0.000 1.005 278 S CA 0.718 58.917 58.200 -0.003 0.000 0.949 278 S CB -0.078 63.109 63.200 -0.022 0.000 0.774 278 S HN 0.104 nan 8.310 nan 0.000 0.510 279 M N 1.372 120.897 119.600 -0.126 0.000 2.506 279 M HA 0.211 4.692 4.480 0.001 0.000 0.260 279 M C 1.832 177.619 176.300 -0.854 0.000 1.104 279 M CA 0.742 55.804 55.300 -0.396 0.000 1.112 279 M CB -0.924 31.510 32.600 -0.276 0.000 1.401 279 M HN 0.398 nan 8.290 nan 0.000 0.473 280 K N 0.472 120.544 120.400 -0.547 0.000 2.063 280 K HA -0.154 4.167 4.320 0.001 0.000 0.208 280 K C -0.700 175.788 176.600 -0.186 0.000 1.048 280 K CA 1.386 57.448 56.287 -0.375 0.000 0.928 280 K CB -1.365 31.099 32.500 -0.061 0.000 0.713 280 K HN 0.258 nan 8.250 nan 0.000 0.442 281 P HA -0.156 nan 4.420 nan 0.000 0.223 281 P C 0.978 178.304 177.300 0.043 0.000 1.151 281 P CA 0.907 64.038 63.100 0.052 0.000 0.787 281 P CB -0.020 31.780 31.700 0.166 0.000 0.788 282 Y N 0.155 120.159 120.300 -0.494 0.000 2.163 282 Y HA -0.227 4.324 4.550 0.001 0.000 0.288 282 Y C 2.029 177.853 175.900 -0.127 0.000 1.136 282 Y CA 1.276 58.961 58.100 -0.692 0.000 1.147 282 Y CB -1.209 36.468 38.460 -1.305 0.000 0.987 282 Y HN -0.123 nan 8.280 nan 0.000 0.509 283 Y N -0.048 120.127 120.300 -0.209 0.000 2.207 283 Y HA -0.127 4.423 4.550 0.001 0.000 0.287 283 Y C 2.771 178.655 175.900 -0.027 0.000 1.156 283 Y CA 0.704 58.695 58.100 -0.182 0.000 1.182 283 Y CB -1.656 36.745 38.460 -0.099 0.000 0.979 283 Y HN 0.208 nan 8.280 nan 0.000 0.521 284 A N -0.355 122.552 122.820 0.144 0.000 2.019 284 A HA -0.181 4.139 4.320 0.001 0.000 0.219 284 A C 2.166 179.801 177.584 0.084 0.000 1.164 284 A CA 1.923 54.023 52.037 0.105 0.000 0.644 284 A CB -0.422 18.630 19.000 0.087 0.000 0.805 284 A HN 0.368 nan 8.150 nan 0.000 0.449 285 E N -1.022 119.239 120.200 0.102 0.000 2.099 285 E HA -0.015 4.336 4.350 0.001 0.000 0.191 285 E C 1.566 178.213 176.600 0.079 0.000 0.962 285 E CA 0.748 57.216 56.400 0.114 0.000 0.826 285 E CB -0.550 29.282 29.700 0.219 0.000 0.788 285 E HN 0.453 nan 8.360 nan 0.000 0.461 286 F N 0.543 120.426 119.950 -0.112 0.000 2.111 286 F HA -0.275 4.253 4.527 0.001 0.000 0.300 286 F C 1.749 177.497 175.800 -0.086 0.000 1.088 286 F CA 1.805 59.712 58.000 -0.155 0.000 1.243 286 F CB -0.409 38.389 39.000 -0.337 0.000 0.996 286 F HN -0.011 nan 8.300 nan 0.000 0.483 287 V N -0.048 119.740 119.914 -0.210 0.000 2.488 287 V HA -0.210 3.910 4.120 0.001 0.000 0.246 287 V C 2.341 178.310 176.094 -0.209 0.000 1.046 287 V CA 2.101 64.241 62.300 -0.267 0.000 1.053 287 V CB -0.538 31.264 31.823 -0.035 0.000 0.679 287 V HN 0.235 nan 8.190 nan 0.000 0.458 288 K N -0.573 119.762 120.400 -0.109 0.000 2.097 288 K HA -0.120 4.201 4.320 0.001 0.000 0.205 288 K C 2.370 178.917 176.600 -0.089 0.000 1.050 288 K CA 1.050 57.295 56.287 -0.069 0.000 0.938 288 K CB -0.101 32.390 32.500 -0.014 0.000 0.718 288 K HN 0.383 nan 8.250 nan 0.000 0.442 289 Q N 0.193 119.927 119.800 -0.111 0.000 2.020 289 Q HA -0.022 4.318 4.340 0.001 0.000 0.198 289 Q C 0.553 176.459 176.000 -0.156 0.000 0.974 289 Q CA 1.072 56.819 55.803 -0.094 0.000 0.829 289 Q CB -0.233 28.479 28.738 -0.043 0.000 0.894 289 Q HN 0.280 nan 8.270 nan 0.000 0.433 290 T N 0.654 115.012 114.554 -0.326 0.000 2.860 290 T HA 0.344 4.695 4.350 0.001 0.000 0.299 290 T C 0.688 175.237 174.700 -0.253 0.000 1.045 290 T CA -0.089 61.801 62.100 -0.350 0.000 1.071 290 T CB 1.092 69.522 68.868 -0.731 0.000 0.985 290 T HN 0.292 nan 8.240 nan 0.000 0.537 291 G N 0.512 109.217 108.800 -0.159 0.000 2.529 291 G HA2 0.172 4.133 3.960 0.001 0.000 0.234 291 G HA3 0.172 4.133 3.960 0.001 0.000 0.234 291 G C 1.061 175.890 174.900 -0.119 0.000 1.527 291 G CA 0.081 45.116 45.100 -0.109 0.000 1.062 291 G HN 0.770 nan 8.290 nan 0.000 0.558 292 Q N -0.457 119.299 119.800 -0.073 0.000 2.291 292 Q HA -0.023 4.318 4.340 0.001 0.000 0.206 292 Q C 2.012 177.971 176.000 -0.069 0.000 0.976 292 Q CA 1.923 57.688 55.803 -0.064 0.000 0.875 292 Q CB -0.188 28.528 28.738 -0.037 0.000 0.927 292 Q HN 0.598 nan 8.270 nan 0.000 0.450 293 K N 0.423 120.788 120.400 -0.060 0.000 2.097 293 K HA -0.063 4.258 4.320 0.001 0.000 0.206 293 K C 2.165 178.703 176.600 -0.104 0.000 1.049 293 K CA 1.204 57.468 56.287 -0.040 0.000 0.933 293 K CB -0.480 32.032 32.500 0.020 0.000 0.717 293 K HN 0.461 nan 8.250 nan 0.000 0.442 294 G N 1.343 110.038 108.800 -0.175 0.000 2.453 294 G HA2 -0.309 3.652 3.960 0.001 0.000 0.215 294 G HA3 -0.309 3.652 3.960 0.001 0.000 0.215 294 G C 1.341 176.191 174.900 -0.084 0.000 1.201 294 G CA 0.835 45.796 45.100 -0.232 0.000 0.784 294 G HN 0.383 nan 8.290 nan 0.000 0.545 295 E N 0.256 120.384 120.200 -0.120 0.000 2.097 295 E HA -0.221 4.130 4.350 0.001 0.000 0.196 295 E C 2.572 179.127 176.600 -0.076 0.000 1.000 295 E CA 1.609 57.969 56.400 -0.066 0.000 0.804 295 E CB -0.273 29.387 29.700 -0.068 0.000 0.740 295 E HN 0.411 nan 8.360 nan 0.000 0.454 296 S N -0.344 115.302 115.700 -0.090 0.000 2.371 296 S HA -0.084 4.387 4.470 0.001 0.000 0.224 296 S C 2.102 176.614 174.600 -0.147 0.000 1.029 296 S CA 1.195 59.343 58.200 -0.086 0.000 0.978 296 S CB -0.311 62.858 63.200 -0.052 0.000 0.833 296 S HN 0.425 nan 8.310 nan 0.000 0.466 297 A N 1.999 124.658 122.820 -0.268 0.000 1.892 297 A HA -0.051 4.270 4.320 0.001 0.000 0.218 297 A C 2.342 179.672 177.584 -0.423 0.000 1.188 297 A CA 1.737 53.427 52.037 -0.578 0.000 0.631 297 A CB -1.128 17.213 19.000 -1.097 0.000 0.822 297 A HN 0.607 nan 8.150 nan 0.000 0.447 298 L N -0.278 120.783 121.223 -0.270 0.000 1.989 298 L HA -0.265 4.076 4.340 0.001 0.000 0.211 298 L C 2.743 179.504 176.870 -0.182 0.000 1.071 298 L CA 2.505 57.206 54.840 -0.231 0.000 0.749 298 L CB -0.352 41.626 42.059 -0.135 0.000 0.890 298 L HN 0.653 nan 8.230 nan 0.000 0.431 299 K N -0.791 119.532 120.400 -0.129 0.000 2.148 299 K HA -0.198 4.122 4.320 0.001 0.000 0.204 299 K C 1.847 178.398 176.600 -0.083 0.000 1.050 299 K CA 1.237 57.469 56.287 -0.092 0.000 0.942 299 K CB -0.426 32.037 32.500 -0.062 0.000 0.724 299 K HN 0.343 nan 8.250 nan 0.000 0.446 300 Q N 0.671 120.416 119.800 -0.091 0.000 2.020 300 Q HA -0.041 4.300 4.340 0.001 0.000 0.202 300 Q C 2.190 178.156 176.000 -0.057 0.000 0.982 300 Q CA 1.959 57.729 55.803 -0.055 0.000 0.838 300 Q CB -0.227 28.495 28.738 -0.026 0.000 0.899 300 Q HN 0.370 nan 8.270 nan 0.000 0.423 301 I N 0.623 121.132 120.570 -0.103 0.000 2.286 301 I HA -0.272 3.899 4.170 0.001 0.000 0.248 301 I C 2.458 178.524 176.117 -0.085 0.000 1.115 301 I CA 1.105 62.347 61.300 -0.098 0.000 1.392 301 I CB -0.327 37.567 38.000 -0.176 0.000 1.065 301 I HN 0.338 nan 8.210 nan 0.000 0.418 302 E N 1.444 121.582 120.200 -0.102 0.000 2.153 302 E HA -0.248 4.102 4.350 0.001 0.000 0.194 302 E C 2.197 178.768 176.600 -0.049 0.000 0.988 302 E CA 1.289 57.641 56.400 -0.082 0.000 0.811 302 E CB 0.020 29.665 29.700 -0.093 0.000 0.746 302 E HN 0.510 nan 8.360 nan 0.000 0.466 303 A N 0.796 123.591 122.820 -0.042 0.000 2.066 303 A HA 0.008 4.328 4.320 0.001 0.000 0.218 303 A C 1.180 178.755 177.584 -0.016 0.000 1.157 303 A CA 0.170 52.193 52.037 -0.025 0.000 0.670 303 A CB -0.363 18.625 19.000 -0.020 0.000 0.804 303 A HN 0.213 nan 8.150 nan 0.000 0.453 304 I N 2.012 122.572 120.570 -0.017 0.000 2.587 304 I HA -0.041 4.130 4.170 0.001 0.000 0.284 304 I C -0.474 175.638 176.117 -0.009 0.000 1.134 304 I CA -0.338 60.956 61.300 -0.009 0.000 1.410 304 I CB 0.133 38.129 38.000 -0.005 0.000 1.392 304 I HN 0.138 nan 8.210 nan 0.000 0.545 305 N N 8.904 127.600 118.700 -0.006 0.000 2.431 305 N HA 0.192 4.932 4.740 0.001 0.000 0.265 305 N C -2.018 173.490 175.510 -0.005 0.000 1.184 305 N CA -1.079 51.968 53.050 -0.005 0.000 0.943 305 N CB 0.074 38.559 38.487 -0.004 0.000 1.080 305 N HN 0.327 nan 8.380 nan 0.000 0.477 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P CA 0.000 63.100 63.100 0.001 0.000 0.800 306 P CB 0.000 31.706 31.700 0.009 0.000 0.726