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 2ipl_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTRIGVTIY KYDDNFMSVV RKAIEQDAKA APDVQLLMND SQNDQSKQND DATA SEQUENCE QIDVLLAKGV KALAINLVDc AAAGTVIEKA RGQNVPVVFF NKEPSRKALD DATA SEQUENCE SYDKAYYVGT DSKESGIIQG DLIAKHWAAN QGWDLNKDGQ IQFVLLKGEP DATA SEQUENCE cHPDAEARTT YVIKELNDKG IKTEQLQLDT AMWDTAQAKD KMDAWLSGPN DATA SEQUENCE ANKIEVVIAN NDAMAMGAVE ALKAHNKSSI PVFGVDALPE ALALVKSGAL DATA SEQUENCE AGTVLNDANN QAKATFDLAK NLADGKGAAD GTNWKIDNKV VRVPYVGVDK DATA SEQUENCE DNLAEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 D N 2.463 122.866 120.400 0.006 0.000 2.424 2 D HA 0.337 5.009 4.640 0.053 0.000 0.244 2 D C -0.194 176.109 176.300 0.005 0.000 1.134 2 D CA 0.860 54.865 54.000 0.008 0.000 0.881 2 D CB 0.837 41.646 40.800 0.014 0.000 1.191 2 D HN 0.252 nan 8.370 nan 0.000 0.445 3 T N 3.440 117.995 114.554 0.001 0.000 2.779 3 T HA 0.160 4.542 4.350 0.053 0.000 0.296 3 T C 0.740 175.438 174.700 -0.003 0.000 0.938 3 T CA -0.323 61.772 62.100 -0.010 0.000 1.119 3 T CB 0.528 69.379 68.868 -0.027 0.000 0.891 3 T HN 0.030 nan 8.240 nan 0.000 0.526 4 R N 3.151 123.649 120.500 -0.004 0.000 2.254 4 R HA 0.529 4.901 4.340 0.053 0.000 0.318 4 R C -0.351 175.946 176.300 -0.006 0.000 1.031 4 R CA -0.449 55.654 56.100 0.004 0.000 0.905 4 R CB 0.979 31.284 30.300 0.008 0.000 1.050 4 R HN 0.574 nan 8.270 nan 0.000 0.456 5 I N 1.610 122.181 120.570 0.001 0.000 2.418 5 I HA 0.293 4.495 4.170 0.053 0.000 0.287 5 I C 0.560 176.686 176.117 0.016 0.000 1.008 5 I CA -0.734 60.559 61.300 -0.011 0.000 1.104 5 I CB 2.157 40.134 38.000 -0.039 0.000 1.264 5 I HN 0.654 nan 8.210 nan 0.000 0.438 6 G N 5.597 114.406 108.800 0.016 0.000 2.356 6 G HA2 0.565 4.557 3.960 0.053 0.000 0.298 6 G HA3 0.565 4.557 3.960 0.053 0.000 0.298 6 G C -0.738 174.197 174.900 0.057 0.000 1.145 6 G CA -0.230 44.892 45.100 0.037 0.000 0.850 6 G HN 0.348 nan 8.290 nan 0.000 0.487 7 V N 1.746 121.716 119.914 0.092 0.000 2.588 7 V HA 0.636 4.788 4.120 0.053 0.000 0.304 7 V C 0.131 176.333 176.094 0.180 0.000 1.042 7 V CA -0.762 61.629 62.300 0.152 0.000 0.877 7 V CB 1.954 33.868 31.823 0.151 0.000 0.996 7 V HN 1.048 nan 8.190 nan 0.000 0.425 8 T N 3.105 117.784 114.554 0.209 0.000 2.807 8 T HA 0.740 5.122 4.350 0.053 0.000 0.279 8 T C -0.747 174.070 174.700 0.196 0.000 0.993 8 T CA -0.638 61.569 62.100 0.179 0.000 0.970 8 T CB 1.358 70.300 68.868 0.123 0.000 0.950 8 T HN 0.276 nan 8.240 nan 0.000 0.441 9 I N 4.684 125.390 120.570 0.227 0.000 2.377 9 I HA 0.216 4.418 4.170 0.053 0.000 0.293 9 I C 1.184 177.409 176.117 0.179 0.000 0.987 9 I CA -1.156 60.263 61.300 0.199 0.000 1.185 9 I CB 1.314 39.468 38.000 0.255 0.000 1.341 9 I HN 0.936 nan 8.210 nan 0.000 0.455 10 Y N 5.609 125.936 120.300 0.045 0.000 2.224 10 Y HA 0.021 4.603 4.550 0.054 0.000 0.289 10 Y C 0.576 176.533 175.900 0.094 0.000 1.146 10 Y CA 0.978 59.112 58.100 0.058 0.000 1.182 10 Y CB 0.089 38.573 38.460 0.040 0.000 0.983 10 Y HN 0.542 nan 8.280 nan 0.000 0.524 11 K N -0.836 119.182 120.400 -0.636 0.000 2.651 11 K HA 0.126 4.478 4.320 0.053 0.000 0.259 11 K C -0.893 175.592 176.600 -0.191 0.000 1.017 11 K CA -0.707 55.250 56.287 -0.551 0.000 0.897 11 K CB 0.451 32.322 32.500 -1.047 0.000 1.262 11 K HN -0.039 nan 8.250 nan 0.000 0.460 12 Y N 1.396 121.579 120.300 -0.195 0.000 2.274 12 Y HA -0.196 4.386 4.550 0.054 0.000 0.290 12 Y C 1.593 177.431 175.900 -0.102 0.000 1.145 12 Y CA 1.957 59.988 58.100 -0.114 0.000 1.203 12 Y CB 0.100 38.520 38.460 -0.067 0.000 0.984 12 Y HN 0.676 nan 8.280 nan 0.000 0.533 13 D N -1.146 119.281 120.400 0.046 0.000 2.325 13 D HA -0.047 4.625 4.640 0.053 0.000 0.225 13 D C 0.016 176.315 176.300 -0.002 0.000 1.096 13 D CA -0.059 53.952 54.000 0.018 0.000 0.844 13 D CB -0.777 40.040 40.800 0.028 0.000 0.925 13 D HN 0.215 nan 8.370 nan 0.000 0.513 14 D N 0.747 121.119 120.400 -0.046 0.000 2.450 14 D HA -0.047 4.625 4.640 0.053 0.000 0.247 14 D C 0.470 176.798 176.300 0.047 0.000 1.162 14 D CA -0.031 53.983 54.000 0.023 0.000 0.879 14 D CB 0.752 41.566 40.800 0.023 0.000 1.163 14 D HN -0.106 nan 8.370 nan 0.000 0.472 15 N N 3.176 121.927 118.700 0.084 0.000 2.069 15 N HA -0.179 4.593 4.740 0.053 0.000 0.191 15 N C 1.253 176.812 175.510 0.081 0.000 1.031 15 N CA 1.002 54.095 53.050 0.073 0.000 0.852 15 N CB -0.304 38.239 38.487 0.093 0.000 1.018 15 N HN 0.507 nan 8.380 nan 0.000 0.423 16 F N 0.917 120.859 119.950 -0.013 0.000 2.113 16 F HA -0.006 4.552 4.527 0.052 0.000 0.297 16 F C 1.948 177.743 175.800 -0.008 0.000 1.103 16 F CA 1.117 59.105 58.000 -0.019 0.000 1.248 16 F CB -0.081 38.887 39.000 -0.053 0.000 0.999 16 F HN -0.073 nan 8.300 nan 0.000 0.475 17 M N -0.399 119.175 119.600 -0.043 0.000 2.374 17 M HA -0.113 4.400 4.480 0.053 0.000 0.264 17 M C 2.472 178.654 176.300 -0.197 0.000 1.067 17 M CA 1.131 56.356 55.300 -0.125 0.000 1.103 17 M CB -1.702 30.942 32.600 0.074 0.000 1.402 17 M HN 0.290 nan 8.290 nan 0.000 0.444 18 S N 0.364 115.962 115.700 -0.169 0.000 2.368 18 S HA -0.081 4.421 4.470 0.053 0.000 0.225 18 S C 1.974 176.447 174.600 -0.211 0.000 1.030 18 S CA 1.200 59.286 58.200 -0.191 0.000 0.999 18 S CB -0.053 63.080 63.200 -0.113 0.000 0.844 18 S HN 0.271 nan 8.310 nan 0.000 0.459 19 V N 1.540 121.315 119.914 -0.232 0.000 2.295 19 V HA -0.128 4.024 4.120 0.053 0.000 0.246 19 V C 2.490 178.416 176.094 -0.281 0.000 1.049 19 V CA 1.834 63.991 62.300 -0.238 0.000 1.024 19 V CB -0.868 30.806 31.823 -0.249 0.000 0.648 19 V HN 0.419 nan 8.190 nan 0.000 0.447 20 V N 0.208 119.884 119.914 -0.397 0.000 2.295 20 V HA -0.256 3.896 4.120 0.053 0.000 0.246 20 V C 2.665 178.655 176.094 -0.174 0.000 1.049 20 V CA 2.319 64.446 62.300 -0.288 0.000 1.024 20 V CB -0.866 30.801 31.823 -0.259 0.000 0.648 20 V HN 0.482 nan 8.190 nan 0.000 0.447 21 R N 0.701 121.093 120.500 -0.179 0.000 2.083 21 R HA -0.196 4.176 4.340 0.053 0.000 0.237 21 R C 2.329 178.518 176.300 -0.185 0.000 1.137 21 R CA 1.988 57.975 56.100 -0.187 0.000 0.951 21 R CB -0.320 29.761 30.300 -0.366 0.000 0.851 21 R HN 0.496 nan 8.270 nan 0.000 0.434 22 K N -0.197 120.089 120.400 -0.191 0.000 2.097 22 K HA -0.059 4.293 4.320 0.053 0.000 0.206 22 K C 2.118 178.638 176.600 -0.134 0.000 1.049 22 K CA 1.283 57.481 56.287 -0.149 0.000 0.933 22 K CB -0.111 32.310 32.500 -0.130 0.000 0.717 22 K HN 0.224 nan 8.250 nan 0.000 0.442 23 A N 1.506 124.241 122.820 -0.142 0.000 1.898 23 A HA -0.120 4.232 4.320 0.053 0.000 0.216 23 A C 2.105 179.592 177.584 -0.162 0.000 1.181 23 A CA 1.126 53.082 52.037 -0.135 0.000 0.620 23 A CB -0.516 18.408 19.000 -0.126 0.000 0.819 23 A HN 0.147 nan 8.150 nan 0.000 0.442 24 I N -0.370 120.102 120.570 -0.163 0.000 2.163 24 I HA -0.290 3.912 4.170 0.053 0.000 0.243 24 I C 2.526 178.524 176.117 -0.198 0.000 1.085 24 I CA 1.750 62.944 61.300 -0.177 0.000 1.347 24 I CB -0.479 37.443 38.000 -0.130 0.000 1.044 24 I HN 0.443 nan 8.210 nan 0.000 0.408 25 E N 0.181 120.295 120.200 -0.143 0.000 2.085 25 E HA -0.255 4.127 4.350 0.053 0.000 0.194 25 E C 2.234 178.742 176.600 -0.154 0.000 0.994 25 E CA 0.993 57.322 56.400 -0.119 0.000 0.801 25 E CB -0.019 29.631 29.700 -0.084 0.000 0.743 25 E HN 0.433 nan 8.360 nan 0.000 0.453 26 Q N 0.572 120.275 119.800 -0.162 0.000 2.172 26 Q HA -0.124 4.249 4.340 0.053 0.000 0.200 26 Q C 1.633 177.492 176.000 -0.235 0.000 0.964 26 Q CA 0.934 56.641 55.803 -0.160 0.000 0.855 26 Q CB -0.123 28.541 28.738 -0.122 0.000 0.918 26 Q HN 0.306 nan 8.270 nan 0.000 0.444 27 D N 0.575 120.768 120.400 -0.346 0.000 2.123 27 D HA -0.125 4.547 4.640 0.053 0.000 0.196 27 D C 1.689 177.502 176.300 -0.812 0.000 0.992 27 D CA 1.521 55.173 54.000 -0.580 0.000 0.833 27 D CB -0.024 40.316 40.800 -0.765 0.000 0.954 27 D HN 0.231 nan 8.370 nan 0.000 0.455 28 A N 0.752 123.128 122.820 -0.741 0.000 1.898 28 A HA -0.159 4.193 4.320 0.053 0.000 0.216 28 A C 2.185 179.669 177.584 -0.167 0.000 1.181 28 A CA 1.753 53.538 52.037 -0.421 0.000 0.620 28 A CB -0.460 18.480 19.000 -0.100 0.000 0.819 28 A HN 0.151 nan 8.150 nan 0.000 0.442 29 K N -0.295 120.014 120.400 -0.151 0.000 2.283 29 K HA 0.122 4.474 4.320 0.053 0.000 0.202 29 K C 1.997 178.552 176.600 -0.076 0.000 1.048 29 K CA 1.253 57.491 56.287 -0.082 0.000 0.948 29 K CB -0.754 31.703 32.500 -0.072 0.000 0.742 29 K HN 0.697 nan 8.250 nan 0.000 0.458 30 A N -0.431 122.321 122.820 -0.113 0.000 2.167 30 A HA 0.470 4.822 4.320 0.053 0.000 0.214 30 A C 1.156 178.712 177.584 -0.046 0.000 1.151 30 A CA 0.792 52.780 52.037 -0.081 0.000 0.735 30 A CB -0.278 18.662 19.000 -0.101 0.000 0.802 30 A HN 0.557 nan 8.150 nan 0.000 0.467 31 A N 0.281 123.081 122.820 -0.034 0.000 2.287 31 A HA 0.637 4.989 4.320 0.053 0.000 0.317 31 A C -1.466 176.150 177.584 0.053 0.000 1.220 31 A CA -1.504 50.562 52.037 0.048 0.000 0.835 31 A CB 1.011 20.115 19.000 0.173 0.000 1.180 31 A HN 0.118 nan 8.150 nan 0.000 0.500 32 P HA -0.048 nan 4.420 nan 0.000 0.219 32 P C 0.348 177.669 177.300 0.034 0.000 1.154 32 P CA 1.012 64.129 63.100 0.029 0.000 0.826 32 P CB 0.145 31.856 31.700 0.018 0.000 0.795 33 D N 0.093 120.517 120.400 0.040 0.000 2.336 33 D HA 0.025 4.697 4.640 0.053 0.000 0.229 33 D C 0.308 176.630 176.300 0.036 0.000 1.061 33 D CA -0.023 53.994 54.000 0.030 0.000 0.875 33 D CB -0.408 40.404 40.800 0.019 0.000 0.904 33 D HN 0.035 nan 8.370 nan 0.000 0.525 34 V N 0.232 120.184 119.914 0.063 0.000 2.628 34 V HA 0.334 4.486 4.120 0.053 0.000 0.306 34 V C -0.296 175.839 176.094 0.069 0.000 1.045 34 V CA -0.973 61.374 62.300 0.078 0.000 0.905 34 V CB 2.101 34.030 31.823 0.177 0.000 0.997 34 V HN 0.033 nan 8.190 nan 0.000 0.436 35 Q N 3.284 123.116 119.800 0.054 0.000 2.325 35 Q HA 0.451 4.823 4.340 0.053 0.000 0.270 35 Q C -1.709 174.324 176.000 0.056 0.000 1.020 35 Q CA -0.741 55.090 55.803 0.047 0.000 0.785 35 Q CB 2.008 30.764 28.738 0.030 0.000 1.259 35 Q HN 0.566 nan 8.270 nan 0.000 0.452 36 L N 4.604 125.865 121.223 0.064 0.000 2.326 36 L HA 0.369 4.741 4.340 0.053 0.000 0.278 36 L C -1.031 175.871 176.870 0.053 0.000 1.092 36 L CA -0.294 54.586 54.840 0.067 0.000 0.810 36 L CB 1.226 43.327 42.059 0.071 0.000 1.153 36 L HN 0.689 nan 8.230 nan 0.000 0.439 37 L N 5.799 127.055 121.223 0.054 0.000 2.356 37 L HA 0.388 4.760 4.340 0.053 0.000 0.264 37 L C -0.003 176.911 176.870 0.074 0.000 1.029 37 L CA 0.023 54.895 54.840 0.053 0.000 0.897 37 L CB 0.987 43.070 42.059 0.040 0.000 1.256 37 L HN 0.443 nan 8.230 nan 0.000 0.444 38 M N 2.297 121.953 119.600 0.093 0.000 2.216 38 M HA 0.357 4.869 4.480 0.053 0.000 0.356 38 M C -0.500 175.886 176.300 0.144 0.000 1.205 38 M CA -0.148 55.241 55.300 0.149 0.000 1.122 38 M CB 0.991 33.706 32.600 0.192 0.000 1.571 38 M HN 0.391 nan 8.290 nan 0.000 0.464 39 N N 1.123 119.922 118.700 0.165 0.000 2.249 39 N HA 0.307 5.079 4.740 0.053 0.000 0.296 39 N C -1.400 174.147 175.510 0.062 0.000 1.051 39 N CA -0.709 52.379 53.050 0.063 0.000 0.815 39 N CB 1.617 40.132 38.487 0.048 0.000 1.487 39 N HN 0.418 nan 8.380 nan 0.000 0.475 40 D N 0.077 120.310 120.400 -0.277 0.000 2.359 40 D HA 0.245 4.917 4.640 0.053 0.000 0.230 40 D C -0.035 176.179 176.300 -0.143 0.000 1.118 40 D CA -0.135 53.637 54.000 -0.379 0.000 0.844 40 D CB 0.780 41.005 40.800 -0.957 0.000 1.059 40 D HN 0.374 nan 8.370 nan 0.000 0.493 41 S N 2.633 118.321 115.700 -0.020 0.000 2.607 41 S HA -0.069 4.433 4.470 0.053 0.000 0.224 41 S C 0.592 175.188 174.600 -0.007 0.000 0.969 41 S CA 0.004 58.209 58.200 0.008 0.000 0.927 41 S CB -0.226 63.017 63.200 0.072 0.000 0.772 41 S HN 0.680 nan 8.310 nan 0.000 0.533 42 Q N 0.914 120.684 119.800 -0.050 0.000 2.475 42 Q HA -0.234 4.138 4.340 0.053 0.000 0.280 42 Q C -0.107 175.891 176.000 -0.002 0.000 1.234 42 Q CA 0.383 56.157 55.803 -0.047 0.000 0.873 42 Q CB -1.915 26.795 28.738 -0.047 0.000 1.256 42 Q HN 0.475 nan 8.270 nan 0.000 0.475 43 N N 0.329 119.041 118.700 0.020 0.000 2.735 43 N HA -0.164 4.608 4.740 0.053 0.000 0.248 43 N C -1.659 173.925 175.510 0.125 0.000 1.083 43 N CA 1.703 54.829 53.050 0.125 0.000 0.703 43 N CB -0.309 38.245 38.487 0.113 0.000 1.005 43 N HN 0.587 nan 8.380 nan 0.000 0.550 44 D N -0.293 120.165 120.400 0.097 0.000 2.575 44 D HA 0.242 4.914 4.640 0.053 0.000 0.250 44 D C 0.837 177.182 176.300 0.074 0.000 1.279 44 D CA -0.391 53.654 54.000 0.075 0.000 0.925 44 D CB 1.352 42.178 40.800 0.045 0.000 1.261 44 D HN 0.110 nan 8.370 nan 0.000 0.567 45 Q N 1.923 121.769 119.800 0.076 0.000 2.170 45 Q HA -0.112 4.260 4.340 0.053 0.000 0.203 45 Q C 1.576 177.607 176.000 0.051 0.000 0.976 45 Q CA 1.727 57.571 55.803 0.068 0.000 0.858 45 Q CB -0.073 28.700 28.738 0.059 0.000 0.907 45 Q HN 0.403 nan 8.270 nan 0.000 0.433 46 S N -0.586 115.139 115.700 0.041 0.000 2.368 46 S HA -0.156 4.346 4.470 0.053 0.000 0.225 46 S C 1.629 176.245 174.600 0.028 0.000 1.030 46 S CA 1.436 59.654 58.200 0.030 0.000 0.999 46 S CB -0.079 63.135 63.200 0.024 0.000 0.844 46 S HN 0.426 nan 8.310 nan 0.000 0.459 47 K N 0.518 120.935 120.400 0.028 0.000 2.057 47 K HA -0.141 4.211 4.320 0.053 0.000 0.207 47 K C 2.479 179.096 176.600 0.027 0.000 1.049 47 K CA 1.498 57.798 56.287 0.021 0.000 0.931 47 K CB -0.258 32.250 32.500 0.013 0.000 0.714 47 K HN 0.481 nan 8.250 nan 0.000 0.440 48 Q N 0.997 120.823 119.800 0.043 0.000 2.084 48 Q HA -0.178 4.194 4.340 0.053 0.000 0.202 48 Q C 1.663 177.691 176.000 0.048 0.000 0.978 48 Q CA 1.492 57.327 55.803 0.054 0.000 0.844 48 Q CB 0.083 28.868 28.738 0.078 0.000 0.898 48 Q HN 0.242 nan 8.270 nan 0.000 0.426 49 N N 0.941 119.667 118.700 0.044 0.000 2.104 49 N HA -0.148 4.624 4.740 0.053 0.000 0.190 49 N C 1.189 176.715 175.510 0.027 0.000 1.024 49 N CA 1.593 54.666 53.050 0.037 0.000 0.853 49 N CB -0.380 38.127 38.487 0.033 0.000 1.008 49 N HN 0.325 nan 8.380 nan 0.000 0.424 50 D N 0.855 121.269 120.400 0.022 0.000 2.144 50 D HA -0.092 4.580 4.640 0.053 0.000 0.200 50 D C 1.950 178.260 176.300 0.016 0.000 0.978 50 D CA 0.759 54.768 54.000 0.015 0.000 0.833 50 D CB -0.244 40.562 40.800 0.011 0.000 0.961 50 D HN 0.384 nan 8.370 nan 0.000 0.470 51 Q N -0.077 119.735 119.800 0.019 0.000 2.124 51 Q HA -0.078 4.294 4.340 0.053 0.000 0.202 51 Q C 2.347 178.362 176.000 0.025 0.000 0.977 51 Q CA 0.774 56.589 55.803 0.020 0.000 0.850 51 Q CB -0.015 28.738 28.738 0.025 0.000 0.901 51 Q HN 0.351 nan 8.270 nan 0.000 0.429 52 I N 0.862 121.449 120.570 0.029 0.000 2.252 52 I HA -0.268 3.934 4.170 0.053 0.000 0.245 52 I C 1.558 177.686 176.117 0.018 0.000 1.102 52 I CA 0.920 62.236 61.300 0.026 0.000 1.385 52 I CB -0.240 37.778 38.000 0.030 0.000 1.064 52 I HN 0.146 nan 8.210 nan 0.000 0.414 53 D N 0.581 120.990 120.400 0.016 0.000 2.123 53 D HA -0.153 4.519 4.640 0.053 0.000 0.196 53 D C 2.359 178.666 176.300 0.011 0.000 0.992 53 D CA 1.226 55.233 54.000 0.011 0.000 0.833 53 D CB -0.340 40.466 40.800 0.009 0.000 0.954 53 D HN 0.145 nan 8.370 nan 0.000 0.455 54 V N 0.899 120.820 119.914 0.012 0.000 2.358 54 V HA -0.192 3.960 4.120 0.053 0.000 0.246 54 V C 2.638 178.740 176.094 0.012 0.000 1.047 54 V CA 1.010 63.316 62.300 0.010 0.000 1.035 54 V CB -0.422 31.407 31.823 0.009 0.000 0.658 54 V HN 0.185 nan 8.190 nan 0.000 0.452 55 L N -0.743 120.489 121.223 0.016 0.000 2.042 55 L HA -0.201 4.171 4.340 0.053 0.000 0.210 55 L C 2.393 179.272 176.870 0.014 0.000 1.076 55 L CA 1.537 56.387 54.840 0.017 0.000 0.749 55 L CB -0.537 41.535 42.059 0.023 0.000 0.893 55 L HN 0.297 nan 8.230 nan 0.000 0.432 56 L N -0.575 120.656 121.223 0.013 0.000 2.083 56 L HA -0.180 4.193 4.340 0.053 0.000 0.209 56 L C 2.872 179.748 176.870 0.010 0.000 1.083 56 L CA 1.053 55.900 54.840 0.012 0.000 0.752 56 L CB -0.740 41.325 42.059 0.010 0.000 0.899 56 L HN 0.240 nan 8.230 nan 0.000 0.433 57 A N 0.168 122.994 122.820 0.009 0.000 1.940 57 A HA -0.206 4.146 4.320 0.053 0.000 0.219 57 A C 2.153 179.742 177.584 0.008 0.000 1.176 57 A CA 1.531 53.573 52.037 0.008 0.000 0.631 57 A CB -0.331 18.673 19.000 0.007 0.000 0.814 57 A HN 0.345 nan 8.150 nan 0.000 0.446 58 K N -1.065 119.340 120.400 0.009 0.000 2.487 58 K HA 0.205 4.557 4.320 0.053 0.000 0.192 58 K C 0.899 177.504 176.600 0.009 0.000 1.027 58 K CA 0.405 56.698 56.287 0.009 0.000 1.054 58 K CB -0.212 32.295 32.500 0.011 0.000 0.824 58 K HN 0.652 nan 8.250 nan 0.000 0.510 59 G N 2.102 110.908 108.800 0.009 0.000 2.221 59 G HA2 -0.262 3.730 3.960 0.053 0.000 0.265 59 G HA3 -0.262 3.730 3.960 0.053 0.000 0.265 59 G C 0.283 175.187 174.900 0.007 0.000 1.041 59 G CA 0.279 45.384 45.100 0.008 0.000 0.807 59 G HN 0.263 nan 8.290 nan 0.000 0.502 60 V N -2.772 117.147 119.914 0.008 0.000 2.901 60 V HA 0.452 4.604 4.120 0.053 0.000 0.307 60 V C 1.384 177.478 176.094 0.001 0.000 1.084 60 V CA 0.426 62.728 62.300 0.004 0.000 1.184 60 V CB 1.007 32.834 31.823 0.007 0.000 0.941 60 V HN 0.118 nan 8.190 nan 0.000 0.493 61 K N 2.522 122.916 120.400 -0.010 0.000 2.379 61 K HA 0.521 4.873 4.320 0.053 0.000 0.194 61 K C 0.450 177.036 176.600 -0.023 0.000 1.031 61 K CA 1.118 57.396 56.287 -0.015 0.000 1.037 61 K CB 0.461 32.945 32.500 -0.026 0.000 0.824 61 K HN 1.090 nan 8.250 nan 0.000 0.516 62 A N 0.518 123.320 122.820 -0.030 0.000 2.606 62 A HA 0.691 5.043 4.320 0.053 0.000 0.293 62 A C -1.522 176.044 177.584 -0.030 0.000 1.082 62 A CA -0.712 51.302 52.037 -0.039 0.000 0.685 62 A CB 1.109 20.058 19.000 -0.086 0.000 1.284 62 A HN 0.077 nan 8.150 nan 0.000 0.408 63 L N 0.907 122.112 121.223 -0.030 0.000 2.346 63 L HA 0.760 5.132 4.340 0.053 0.000 0.276 63 L C 0.248 177.092 176.870 -0.043 0.000 1.006 63 L CA -0.665 54.158 54.840 -0.028 0.000 0.817 63 L CB 2.135 44.171 42.059 -0.037 0.000 1.272 63 L HN 0.889 nan 8.230 nan 0.000 0.421 64 A N 5.068 127.896 122.820 0.013 0.000 2.291 64 A HA 0.758 5.110 4.320 0.053 0.000 0.311 64 A C -0.767 177.017 177.584 0.333 0.000 1.224 64 A CA -0.400 51.695 52.037 0.096 0.000 0.821 64 A CB 0.481 19.447 19.000 -0.057 0.000 1.172 64 A HN 0.464 nan 8.150 nan 0.000 0.494 65 I N 2.996 123.740 120.570 0.291 0.000 2.410 65 I HA 0.257 4.459 4.170 0.053 0.000 0.286 65 I C -0.113 176.023 176.117 0.032 0.000 1.009 65 I CA -0.325 61.064 61.300 0.147 0.000 1.111 65 I CB 1.480 39.448 38.000 -0.054 0.000 1.262 65 I HN 0.797 nan 8.210 nan 0.000 0.443 66 N N 7.851 126.391 118.700 -0.267 0.000 2.589 66 N HA 0.312 5.084 4.740 0.053 0.000 0.232 66 N C -0.549 174.932 175.510 -0.048 0.000 1.015 66 N CA -0.501 52.281 53.050 -0.448 0.000 0.931 66 N CB 0.862 38.883 38.487 -0.777 0.000 1.150 66 N HN 0.501 nan 8.380 nan 0.000 0.512 67 L N 2.742 123.985 121.223 0.033 0.000 2.506 67 L HA -0.032 4.340 4.340 0.053 0.000 0.281 67 L C 1.802 178.697 176.870 0.042 0.000 1.228 67 L CA -0.355 54.527 54.840 0.069 0.000 0.850 67 L CB 0.931 43.013 42.059 0.038 0.000 1.110 67 L HN 0.343 nan 8.230 nan 0.000 0.496 68 V N -0.097 119.879 119.914 0.103 0.000 2.256 68 V HA -0.108 4.044 4.120 0.053 0.000 0.240 68 V C 0.726 176.842 176.094 0.038 0.000 1.036 68 V CA 1.171 63.550 62.300 0.132 0.000 1.008 68 V CB -0.280 31.653 31.823 0.184 0.000 0.648 68 V HN 0.861 nan 8.190 nan 0.000 0.453 69 D N 0.208 120.629 120.400 0.035 0.000 2.317 69 D HA 0.030 4.702 4.640 0.053 0.000 0.252 69 D C 1.371 177.648 176.300 -0.039 0.000 1.174 69 D CA 0.197 54.201 54.000 0.008 0.000 0.866 69 D CB 1.314 42.125 40.800 0.017 0.000 1.127 69 D HN 0.475 nan 8.370 nan 0.000 0.467 70 c N 3.188 121.751 118.600 -0.062 0.000 2.398 70 c HA -0.004 4.598 4.570 0.053 0.000 0.282 70 c C 1.813 175.828 174.090 -0.126 0.000 1.275 70 c CA 0.703 56.961 56.329 -0.118 0.000 1.797 70 c CB -1.404 41.048 42.510 -0.096 0.000 1.991 70 c HN 0.586 nan 8.230 nan 0.000 0.505 71 A N -0.318 122.450 122.820 -0.086 0.000 2.465 71 A HA 0.738 5.090 4.320 0.053 0.000 0.255 71 A C 1.919 179.456 177.584 -0.079 0.000 1.274 71 A CA 0.617 52.600 52.037 -0.090 0.000 0.920 71 A CB -0.462 18.502 19.000 -0.061 0.000 1.033 71 A HN 0.889 nan 8.150 nan 0.000 0.516 72 A N -0.552 122.230 122.820 -0.064 0.000 2.278 72 A HA 0.520 4.872 4.320 0.053 0.000 0.212 72 A C 1.973 179.546 177.584 -0.017 0.000 1.213 72 A CA 0.908 52.931 52.037 -0.023 0.000 0.840 72 A CB -0.509 18.501 19.000 0.017 0.000 0.866 72 A HN 0.848 nan 8.150 nan 0.000 0.489 73 A N 0.096 122.840 122.820 -0.126 0.000 1.908 73 A HA 0.019 4.371 4.320 0.053 0.000 0.218 73 A C 2.323 179.908 177.584 0.001 0.000 1.181 73 A CA 1.958 53.875 52.037 -0.199 0.000 0.627 73 A CB -1.211 17.404 19.000 -0.641 0.000 0.818 73 A HN 0.726 nan 8.150 nan 0.000 0.445 74 G N -1.161 107.618 108.800 -0.036 0.000 2.440 74 G HA2 -0.197 3.796 3.960 0.053 0.000 0.218 74 G HA3 -0.197 3.796 3.960 0.053 0.000 0.218 74 G C 1.579 176.488 174.900 0.015 0.000 1.154 74 G CA 1.693 46.790 45.100 -0.006 0.000 0.767 74 G HN 0.440 nan 8.290 nan 0.000 0.552 75 T N 0.770 115.337 114.554 0.022 0.000 2.684 75 T HA -0.123 4.259 4.350 0.053 0.000 0.267 75 T C 2.555 177.283 174.700 0.046 0.000 1.036 75 T CA 1.338 63.453 62.100 0.026 0.000 1.148 75 T CB -0.293 68.592 68.868 0.028 0.000 0.863 75 T HN 0.074 nan 8.240 nan 0.000 0.436 76 V N 1.240 121.218 119.914 0.107 0.000 2.343 76 V HA -0.118 4.034 4.120 0.053 0.000 0.247 76 V C 2.391 178.536 176.094 0.085 0.000 1.051 76 V CA 1.369 63.749 62.300 0.134 0.000 1.036 76 V CB -0.619 31.372 31.823 0.280 0.000 0.654 76 V HN 0.469 nan 8.190 nan 0.000 0.451 77 I N -0.147 120.498 120.570 0.124 0.000 2.208 77 I HA -0.225 3.977 4.170 0.053 0.000 0.245 77 I C 2.640 178.621 176.117 -0.226 0.000 1.097 77 I CA 1.387 62.663 61.300 -0.040 0.000 1.363 77 I CB -0.352 37.663 38.000 0.025 0.000 1.051 77 I HN 0.306 nan 8.210 nan 0.000 0.413 78 E N 0.909 121.038 120.200 -0.120 0.000 2.150 78 E HA -0.175 4.207 4.350 0.053 0.000 0.193 78 E C 2.089 178.624 176.600 -0.108 0.000 0.985 78 E CA 1.023 57.347 56.400 -0.126 0.000 0.814 78 E CB -0.177 29.483 29.700 -0.066 0.000 0.752 78 E HN 0.489 nan 8.360 nan 0.000 0.466 79 K N 0.538 120.897 120.400 -0.068 0.000 2.026 79 K HA -0.045 4.307 4.320 0.053 0.000 0.208 79 K C 2.157 178.720 176.600 -0.062 0.000 1.048 79 K CA 1.265 57.525 56.287 -0.045 0.000 0.929 79 K CB -0.138 32.354 32.500 -0.014 0.000 0.713 79 K HN 0.052 nan 8.250 nan 0.000 0.439 80 A N 1.617 124.383 122.820 -0.091 0.000 1.898 80 A HA -0.166 4.186 4.320 0.053 0.000 0.216 80 A C 2.113 179.635 177.584 -0.104 0.000 1.181 80 A CA 1.259 53.257 52.037 -0.065 0.000 0.620 80 A CB -0.457 18.534 19.000 -0.015 0.000 0.819 80 A HN 0.211 nan 8.150 nan 0.000 0.442 81 R N -0.402 119.891 120.500 -0.345 0.000 2.105 81 R HA -0.144 4.228 4.340 0.053 0.000 0.239 81 R C 2.171 178.437 176.300 -0.058 0.000 1.135 81 R CA 1.519 57.432 56.100 -0.312 0.000 0.967 81 R CB -0.698 29.341 30.300 -0.436 0.000 0.861 81 R HN 0.476 nan 8.270 nan 0.000 0.442 82 G N -0.261 108.503 108.800 -0.060 0.000 2.479 82 G HA2 -0.249 3.743 3.960 0.053 0.000 0.220 82 G HA3 -0.249 3.743 3.960 0.053 0.000 0.220 82 G C 1.071 175.976 174.900 0.009 0.000 1.115 82 G CA 0.467 45.557 45.100 -0.018 0.000 0.757 82 G HN 0.427 nan 8.290 nan 0.000 0.560 83 Q N -0.468 119.345 119.800 0.022 0.000 2.139 83 Q HA 0.119 4.491 4.340 0.053 0.000 0.219 83 Q C 0.103 176.141 176.000 0.064 0.000 0.805 83 Q CA -0.429 55.395 55.803 0.036 0.000 1.024 83 Q CB 0.566 29.320 28.738 0.026 0.000 1.163 83 Q HN 0.362 nan 8.270 nan 0.000 0.485 84 N N -0.395 118.368 118.700 0.104 0.000 2.725 84 N HA -0.145 4.627 4.740 0.053 0.000 0.249 84 N C -0.896 174.706 175.510 0.155 0.000 1.103 84 N CA 0.600 53.741 53.050 0.152 0.000 0.707 84 N CB -1.659 36.882 38.487 0.091 0.000 1.043 84 N HN 0.030 nan 8.380 nan 0.000 0.553 85 V N 1.931 121.953 119.914 0.179 0.000 2.407 85 V HA 0.331 4.483 4.120 0.053 0.000 0.278 85 V C -1.603 174.611 176.094 0.199 0.000 1.037 85 V CA -1.235 61.144 62.300 0.131 0.000 0.900 85 V CB 1.682 33.553 31.823 0.080 0.000 0.983 85 V HN -0.000 nan 8.190 nan 0.000 0.459 86 P HA 0.202 nan 4.420 nan 0.000 0.271 86 P C -0.917 176.438 177.300 0.091 0.000 1.218 86 P CA -0.049 63.104 63.100 0.088 0.000 0.780 86 P CB 1.224 32.936 31.700 0.020 0.000 0.901 87 V N 3.366 123.351 119.914 0.120 0.000 2.444 87 V HA 0.190 4.342 4.120 0.053 0.000 0.294 87 V C 0.163 176.251 176.094 -0.010 0.000 1.022 87 V CA -0.715 61.559 62.300 -0.044 0.000 0.850 87 V CB 2.121 33.827 31.823 -0.196 0.000 0.992 87 V HN 0.230 nan 8.190 nan 0.000 0.426 88 V N 5.824 125.704 119.914 -0.057 0.000 2.294 88 V HA 0.409 4.561 4.120 0.053 0.000 0.272 88 V C -0.154 175.994 176.094 0.089 0.000 1.027 88 V CA -0.414 61.916 62.300 0.050 0.000 0.823 88 V CB 0.374 32.169 31.823 -0.047 0.000 1.030 88 V HN 0.622 nan 8.190 nan 0.000 0.457 89 F N 5.608 125.739 119.950 0.302 0.000 2.459 89 F HA 0.566 5.124 4.527 0.051 0.000 0.346 89 F C 0.167 176.213 175.800 0.409 0.000 1.128 89 F CA -0.077 58.144 58.000 0.368 0.000 1.268 89 F CB 0.644 39.867 39.000 0.372 0.000 1.161 89 F HN 0.540 nan 8.300 nan 0.000 0.583 90 F N 1.246 121.374 119.950 0.297 0.000 2.608 90 F HA 0.364 4.921 4.527 0.050 0.000 0.309 90 F C 0.152 176.077 175.800 0.208 0.000 1.103 90 F CA -1.536 56.483 58.000 0.032 0.000 0.954 90 F CB 1.005 39.958 39.000 -0.078 0.000 1.267 90 F HN 0.639 nan 8.300 nan 0.000 0.444 91 N N 0.925 119.767 118.700 0.237 0.000 2.631 91 N HA -0.256 4.516 4.740 0.053 0.000 0.218 91 N C -0.841 174.792 175.510 0.205 0.000 0.972 91 N CA 1.861 55.056 53.050 0.241 0.000 1.918 91 N CB -0.693 37.904 38.487 0.184 0.000 0.895 91 N HN 0.849 nan 8.380 nan 0.000 0.540 92 K N 1.917 122.376 120.400 0.098 0.000 2.316 92 K HA 0.218 4.570 4.320 0.053 0.000 0.267 92 K C -0.595 175.902 176.600 -0.172 0.000 1.025 92 K CA -0.297 55.880 56.287 -0.183 0.000 0.896 92 K CB 1.657 33.976 32.500 -0.302 0.000 1.124 92 K HN 0.212 nan 8.250 nan 0.000 0.451 93 E N 4.759 124.714 120.200 -0.409 0.000 2.180 93 E HA 0.151 4.534 4.350 0.053 0.000 0.283 93 E C -2.232 174.012 176.600 -0.593 0.000 1.061 93 E CA -1.958 53.892 56.400 -0.915 0.000 0.861 93 E CB 0.655 29.837 29.700 -0.864 0.000 1.056 93 E HN 0.203 nan 8.360 nan 0.000 0.407 94 P HA -0.028 nan 4.420 nan 0.000 0.271 94 P C -0.756 176.341 177.300 -0.339 0.000 1.233 94 P CA -0.363 62.453 63.100 -0.474 0.000 0.789 94 P CB 0.652 31.974 31.700 -0.631 0.000 0.951 95 S N 0.733 116.287 115.700 -0.243 0.000 2.576 95 S HA 0.049 4.551 4.470 0.053 0.000 0.272 95 S C 1.344 175.860 174.600 -0.141 0.000 1.352 95 S CA -0.272 57.829 58.200 -0.164 0.000 1.021 95 S CB 0.529 63.657 63.200 -0.119 0.000 0.887 95 S HN 0.337 nan 8.310 nan 0.000 0.542 96 R N 1.829 122.270 120.500 -0.099 0.000 2.103 96 R HA -0.101 4.271 4.340 0.053 0.000 0.242 96 R C 2.063 178.330 176.300 -0.055 0.000 1.142 96 R CA 2.184 58.244 56.100 -0.067 0.000 0.960 96 R CB -0.738 29.535 30.300 -0.045 0.000 0.858 96 R HN 0.853 nan 8.270 nan 0.000 0.439 97 K N -0.571 119.797 120.400 -0.053 0.000 2.032 97 K HA -0.111 4.241 4.320 0.053 0.000 0.209 97 K C 2.080 178.658 176.600 -0.037 0.000 1.048 97 K CA 1.551 57.815 56.287 -0.038 0.000 0.927 97 K CB -0.281 32.197 32.500 -0.036 0.000 0.712 97 K HN 0.282 nan 8.250 nan 0.000 0.441 98 A N 1.555 124.337 122.820 -0.064 0.000 1.877 98 A HA -0.153 4.199 4.320 0.053 0.000 0.216 98 A C 2.160 179.732 177.584 -0.019 0.000 1.186 98 A CA 1.318 53.317 52.037 -0.062 0.000 0.620 98 A CB -0.724 18.189 19.000 -0.145 0.000 0.822 98 A HN 0.164 nan 8.150 nan 0.000 0.443 99 L N -0.482 120.713 121.223 -0.046 0.000 2.042 99 L HA -0.201 4.171 4.340 0.053 0.000 0.210 99 L C 1.794 178.666 176.870 0.003 0.000 1.076 99 L CA 1.535 56.375 54.840 0.000 0.000 0.749 99 L CB -0.659 41.386 42.059 -0.023 0.000 0.893 99 L HN 0.319 nan 8.230 nan 0.000 0.432 100 D N -0.753 119.640 120.400 -0.011 0.000 2.312 100 D HA -0.101 4.571 4.640 0.053 0.000 0.211 100 D C 2.272 178.585 176.300 0.022 0.000 0.964 100 D CA 1.248 55.242 54.000 -0.010 0.000 0.877 100 D CB 0.070 40.861 40.800 -0.014 0.000 0.924 100 D HN 0.328 nan 8.370 nan 0.000 0.515 101 S N -1.171 114.559 115.700 0.050 0.000 2.522 101 S HA -0.099 4.403 4.470 0.053 0.000 0.227 101 S C 0.566 175.268 174.600 0.169 0.000 0.986 101 S CA -0.148 58.098 58.200 0.077 0.000 0.929 101 S CB -0.170 63.062 63.200 0.054 0.000 0.769 101 S HN 0.372 nan 8.310 nan 0.000 0.529 102 Y N 1.677 121.977 120.300 -0.001 0.000 2.354 102 Y HA 0.285 4.867 4.550 0.054 0.000 0.330 102 Y C 0.284 176.170 175.900 -0.024 0.000 1.011 102 Y CA -1.017 57.089 58.100 0.009 0.000 1.099 102 Y CB 1.312 39.799 38.460 0.046 0.000 1.179 102 Y HN 0.098 nan 8.280 nan 0.000 0.442 103 D N 2.986 123.267 120.400 -0.199 0.000 2.182 103 D HA -0.210 4.462 4.640 0.053 0.000 0.201 103 D C 0.388 176.431 176.300 -0.427 0.000 0.986 103 D CA 1.447 55.290 54.000 -0.261 0.000 0.847 103 D CB 0.091 40.800 40.800 -0.150 0.000 0.942 103 D HN 0.550 nan 8.370 nan 0.000 0.467 104 K N -0.014 119.896 120.400 -0.817 0.000 2.500 104 K HA 0.439 4.791 4.320 0.053 0.000 0.206 104 K C -0.068 176.362 176.600 -0.282 0.000 1.034 104 K CA -0.198 55.775 56.287 -0.523 0.000 1.179 104 K CB 1.045 33.206 32.500 -0.566 0.000 0.884 104 K HN 0.143 nan 8.250 nan 0.000 0.493 105 A N 0.846 123.497 122.820 -0.281 0.000 2.290 105 A HA 0.586 4.939 4.320 0.053 0.000 0.310 105 A C -1.103 176.361 177.584 -0.200 0.000 1.202 105 A CA -0.334 51.749 52.037 0.077 0.000 0.837 105 A CB 0.222 19.422 19.000 0.334 0.000 1.139 105 A HN 0.184 nan 8.150 nan 0.000 0.509 106 Y N -0.222 120.199 120.300 0.201 0.000 2.634 106 Y HA 0.597 5.177 4.550 0.049 0.000 0.340 106 Y C -0.825 175.273 175.900 0.330 0.000 1.058 106 Y CA -0.590 57.620 58.100 0.182 0.000 1.081 106 Y CB 2.057 40.554 38.460 0.061 0.000 1.295 106 Y HN 0.691 nan 8.280 nan 0.000 0.487 107 Y N 0.421 120.893 120.300 0.286 0.000 2.457 107 Y HA 0.728 5.306 4.550 0.047 0.000 0.343 107 Y C -1.824 174.164 175.900 0.147 0.000 0.994 107 Y CA -1.326 56.914 58.100 0.233 0.000 1.031 107 Y CB 1.555 40.109 38.460 0.157 0.000 1.246 107 Y HN 0.362 nan 8.280 nan 0.000 0.449 108 V N 6.455 125.936 119.914 -0.721 0.000 2.444 108 V HA 0.892 5.044 4.120 0.053 0.000 0.294 108 V C 0.052 175.596 176.094 -0.918 0.000 1.022 108 V CA 0.402 62.322 62.300 -0.633 0.000 0.850 108 V CB 0.825 32.411 31.823 -0.395 0.000 0.992 108 V HN 1.070 nan 8.190 nan 0.000 0.426 109 G N 3.693 112.168 108.800 -0.542 0.000 2.929 109 G HA2 0.671 4.663 3.960 0.053 0.000 0.123 109 G HA3 0.671 4.663 3.960 0.053 0.000 0.123 109 G C -0.341 174.534 174.900 -0.042 0.000 1.212 109 G CA 0.481 45.465 45.100 -0.194 0.000 1.238 109 G HN 0.894 nan 8.290 nan 0.000 0.617 110 T N -1.955 112.651 114.554 0.087 0.000 2.841 110 T HA 0.552 4.934 4.350 0.053 0.000 0.296 110 T C -1.866 172.923 174.700 0.149 0.000 1.166 110 T CA -0.288 61.818 62.100 0.009 0.000 1.007 110 T CB 2.317 71.070 68.868 -0.192 0.000 1.253 110 T HN 0.405 nan 8.240 nan 0.000 0.511 111 D N 0.613 121.108 120.400 0.159 0.000 2.422 111 D HA 0.368 5.040 4.640 0.053 0.000 0.227 111 D C 1.173 177.607 176.300 0.223 0.000 1.190 111 D CA -0.124 53.970 54.000 0.158 0.000 0.905 111 D CB 0.416 41.282 40.800 0.111 0.000 1.034 111 D HN 0.468 nan 8.370 nan 0.000 0.507 112 S N 3.650 119.451 115.700 0.168 0.000 2.374 112 S HA -0.262 4.240 4.470 0.053 0.000 0.227 112 S C 1.792 176.367 174.600 -0.041 0.000 1.037 112 S CA 1.556 59.840 58.200 0.141 0.000 1.024 112 S CB -0.161 63.110 63.200 0.118 0.000 0.861 112 S HN 0.749 nan 8.310 nan 0.000 0.456 113 K N 1.425 121.719 120.400 -0.176 0.000 2.147 113 K HA -0.120 4.232 4.320 0.053 0.000 0.205 113 K C 1.847 178.236 176.600 -0.351 0.000 1.049 113 K CA 1.709 57.702 56.287 -0.490 0.000 0.936 113 K CB -0.221 31.657 32.500 -1.036 0.000 0.722 113 K HN 0.195 nan 8.250 nan 0.000 0.446 114 E N 1.879 121.974 120.200 -0.175 0.000 2.153 114 E HA -0.167 4.215 4.350 0.053 0.000 0.194 114 E C 1.918 178.400 176.600 -0.196 0.000 0.988 114 E CA 1.775 58.120 56.400 -0.093 0.000 0.811 114 E CB -0.079 29.668 29.700 0.078 0.000 0.746 114 E HN 0.538 nan 8.360 nan 0.000 0.466 115 S N -1.126 114.280 115.700 -0.490 0.000 2.383 115 S HA -0.051 4.451 4.470 0.053 0.000 0.227 115 S C 2.251 176.653 174.600 -0.330 0.000 1.026 115 S CA 0.880 58.630 58.200 -0.750 0.000 0.981 115 S CB -0.874 61.468 63.200 -1.430 0.000 0.818 115 S HN 0.339 nan 8.310 nan 0.000 0.472 116 G N 1.977 110.651 108.800 -0.210 0.000 2.418 116 G HA2 -0.034 3.958 3.960 0.053 0.000 0.217 116 G HA3 -0.034 3.958 3.960 0.053 0.000 0.217 116 G C 1.417 176.292 174.900 -0.042 0.000 1.158 116 G CA 0.903 45.960 45.100 -0.072 0.000 0.771 116 G HN 0.553 nan 8.290 nan 0.000 0.545 117 I N 0.575 121.122 120.570 -0.039 0.000 2.179 117 I HA -0.142 4.060 4.170 0.053 0.000 0.242 117 I C 2.663 178.762 176.117 -0.029 0.000 1.088 117 I CA 0.903 62.199 61.300 -0.006 0.000 1.357 117 I CB -0.208 37.788 38.000 -0.006 0.000 1.051 117 I HN 0.139 nan 8.210 nan 0.000 0.409 118 I N 0.144 120.686 120.570 -0.047 0.000 2.286 118 I HA -0.316 3.886 4.170 0.053 0.000 0.248 118 I C 2.685 178.785 176.117 -0.028 0.000 1.115 118 I CA 1.375 62.663 61.300 -0.020 0.000 1.392 118 I CB -0.427 37.569 38.000 -0.007 0.000 1.065 118 I HN 0.371 nan 8.210 nan 0.000 0.418 119 Q N 0.929 120.687 119.800 -0.069 0.000 2.084 119 Q HA -0.165 4.207 4.340 0.053 0.000 0.202 119 Q C 2.262 178.174 176.000 -0.147 0.000 0.978 119 Q CA 1.826 57.578 55.803 -0.084 0.000 0.844 119 Q CB -0.233 28.449 28.738 -0.093 0.000 0.898 119 Q HN 0.568 nan 8.270 nan 0.000 0.426 120 G N 0.416 109.137 108.800 -0.131 0.000 2.418 120 G HA2 -0.327 3.665 3.960 0.053 0.000 0.217 120 G HA3 -0.327 3.665 3.960 0.053 0.000 0.217 120 G C 0.981 175.813 174.900 -0.114 0.000 1.158 120 G CA 1.130 46.136 45.100 -0.157 0.000 0.771 120 G HN 0.535 nan 8.290 nan 0.000 0.545 121 D N -0.421 119.948 120.400 -0.052 0.000 2.144 121 D HA -0.090 4.582 4.640 0.053 0.000 0.199 121 D C 2.301 178.618 176.300 0.029 0.000 0.984 121 D CA 0.570 54.566 54.000 -0.006 0.000 0.834 121 D CB -0.158 40.652 40.800 0.016 0.000 0.955 121 D HN 0.162 nan 8.370 nan 0.000 0.465 122 L N 0.350 121.595 121.223 0.036 0.000 2.017 122 L HA -0.038 4.334 4.340 0.053 0.000 0.208 122 L C 2.117 179.073 176.870 0.144 0.000 1.073 122 L CA 1.481 56.413 54.840 0.152 0.000 0.745 122 L CB -0.484 41.670 42.059 0.158 0.000 0.894 122 L HN 0.218 nan 8.230 nan 0.000 0.432 123 I N -0.750 119.689 120.570 -0.218 0.000 2.226 123 I HA -0.313 3.889 4.170 0.053 0.000 0.245 123 I C 2.561 178.701 176.117 0.038 0.000 1.100 123 I CA 1.186 62.252 61.300 -0.390 0.000 1.374 123 I CB -0.634 36.956 38.000 -0.683 0.000 1.057 123 I HN 0.334 nan 8.210 nan 0.000 0.413 124 A N 0.710 123.535 122.820 0.009 0.000 1.908 124 A HA -0.279 4.074 4.320 0.053 0.000 0.218 124 A C 2.397 180.081 177.584 0.168 0.000 1.181 124 A CA 2.048 54.138 52.037 0.088 0.000 0.627 124 A CB -0.557 18.457 19.000 0.024 0.000 0.818 124 A HN 0.376 nan 8.150 nan 0.000 0.445 125 K N -1.311 119.168 120.400 0.131 0.000 2.026 125 K HA -0.233 4.119 4.320 0.053 0.000 0.208 125 K C 1.927 178.543 176.600 0.026 0.000 1.048 125 K CA 1.911 58.234 56.287 0.060 0.000 0.929 125 K CB -0.300 32.214 32.500 0.023 0.000 0.713 125 K HN 0.630 nan 8.250 nan 0.000 0.439 126 H N -1.014 118.162 119.070 0.175 0.000 2.395 126 H HA -0.114 4.473 4.556 0.051 0.000 0.299 126 H C 1.549 176.858 175.328 -0.032 0.000 1.070 126 H CA 1.742 57.872 56.048 0.138 0.000 1.356 126 H CB -0.166 29.895 29.762 0.498 0.000 1.401 126 H HN 0.394 nan 8.280 nan 0.000 0.524 127 W N 1.650 123.033 121.300 0.138 0.000 2.333 127 W HA -0.269 4.423 4.660 0.053 0.000 0.316 127 W C 2.316 178.794 176.519 -0.069 0.000 1.215 127 W CA 1.674 59.072 57.345 0.089 0.000 1.278 127 W CB -0.317 29.237 29.460 0.156 0.000 1.154 127 W HN 0.270 nan 8.180 nan 0.000 0.486 128 A N 0.806 123.668 122.820 0.069 0.000 1.940 128 A HA -0.096 4.257 4.320 0.053 0.000 0.219 128 A C 2.045 179.511 177.584 -0.196 0.000 1.176 128 A CA 2.519 54.509 52.037 -0.078 0.000 0.631 128 A CB -1.239 17.765 19.000 0.008 0.000 0.814 128 A HN 0.347 nan 8.150 nan 0.000 0.446 129 A N -1.229 121.458 122.820 -0.223 0.000 2.208 129 A HA 0.116 4.468 4.320 0.053 0.000 0.209 129 A C 0.769 178.126 177.584 -0.379 0.000 1.161 129 A CA 0.328 52.208 52.037 -0.261 0.000 0.782 129 A CB -0.066 18.789 19.000 -0.243 0.000 0.816 129 A HN 0.476 nan 8.150 nan 0.000 0.477 130 N N 0.386 118.735 118.700 -0.585 0.000 2.733 130 N HA 0.094 4.866 4.740 0.053 0.000 0.271 130 N C -0.203 174.863 175.510 -0.739 0.000 1.720 130 N CA -0.220 52.333 53.050 -0.828 0.000 0.803 130 N CB 0.953 38.382 38.487 -1.762 0.000 1.208 130 N HN 0.254 nan 8.380 nan 0.000 0.498 131 Q N -0.104 119.391 119.800 -0.509 0.000 2.437 131 Q HA 0.000 4.372 4.340 0.053 0.000 0.210 131 Q C 1.796 177.600 176.000 -0.326 0.000 0.972 131 Q CA 0.459 55.960 55.803 -0.503 0.000 0.903 131 Q CB 0.000 28.517 28.738 -0.368 0.000 0.967 131 Q HN 0.566 nan 8.270 nan 0.000 0.486 132 G N -0.371 108.299 108.800 -0.217 0.000 2.479 132 G HA2 -0.213 3.779 3.960 0.053 0.000 0.220 132 G HA3 -0.213 3.779 3.960 0.053 0.000 0.220 132 G C 0.717 175.692 174.900 0.125 0.000 1.115 132 G CA 0.209 45.282 45.100 -0.044 0.000 0.757 132 G HN 0.333 nan 8.290 nan 0.000 0.560 133 W N 0.684 121.905 121.300 -0.131 0.000 2.465 133 W HA 0.142 4.833 4.660 0.051 0.000 0.268 133 W C 0.583 177.111 176.519 0.015 0.000 1.242 133 W CA -0.260 57.075 57.345 -0.016 0.000 1.248 133 W CB -0.426 29.088 29.460 0.090 0.000 1.118 133 W HN 0.138 nan 8.180 nan 0.000 0.587 134 D N 0.857 121.252 120.400 -0.009 0.000 2.545 134 D HA 0.056 4.728 4.640 0.053 0.000 0.227 134 D C 1.538 177.918 176.300 0.134 0.000 1.150 134 D CA 0.197 54.262 54.000 0.109 0.000 1.046 134 D CB -0.200 40.534 40.800 -0.111 0.000 1.098 134 D HN 0.014 nan 8.370 nan 0.000 0.502 135 L N 1.929 123.258 121.223 0.177 0.000 2.042 135 L HA -0.217 4.155 4.340 0.053 0.000 0.210 135 L C 1.992 178.916 176.870 0.090 0.000 1.076 135 L CA 1.086 55.996 54.840 0.117 0.000 0.749 135 L CB -0.485 41.640 42.059 0.110 0.000 0.893 135 L HN 0.351 nan 8.230 nan 0.000 0.432 136 N N -0.175 118.587 118.700 0.103 0.000 2.336 136 N HA -0.087 4.685 4.740 0.053 0.000 0.189 136 N C 0.427 175.982 175.510 0.075 0.000 1.113 136 N CA 0.121 53.217 53.050 0.077 0.000 0.858 136 N CB 0.024 38.552 38.487 0.068 0.000 0.970 136 N HN 0.204 nan 8.380 nan 0.000 0.471 137 K N -0.314 120.138 120.400 0.086 0.000 3.274 137 K HA -0.172 4.180 4.320 0.053 0.000 0.300 137 K C -0.297 176.351 176.600 0.080 0.000 1.230 137 K CA 1.220 57.545 56.287 0.065 0.000 0.884 137 K CB -1.321 31.200 32.500 0.035 0.000 1.242 137 K HN 0.534 nan 8.250 nan 0.000 0.467 138 D N -0.226 120.242 120.400 0.113 0.000 2.340 138 D HA 0.067 4.739 4.640 0.053 0.000 0.220 138 D C 1.243 177.622 176.300 0.132 0.000 1.039 138 D CA 0.872 54.933 54.000 0.102 0.000 0.866 138 D CB 0.034 40.885 40.800 0.085 0.000 0.913 138 D HN 0.401 nan 8.370 nan 0.000 0.523 139 G N -0.078 108.840 108.800 0.198 0.000 2.184 139 G HA2 -0.302 3.690 3.960 0.053 0.000 0.264 139 G HA3 -0.302 3.690 3.960 0.053 0.000 0.264 139 G C 0.029 175.110 174.900 0.303 0.000 0.975 139 G CA 0.386 45.640 45.100 0.256 0.000 0.642 139 G HN 0.514 nan 8.290 nan 0.000 0.536 140 Q N -0.604 119.347 119.800 0.252 0.000 2.301 140 Q HA 0.679 5.051 4.340 0.053 0.000 0.267 140 Q C 0.048 176.080 176.000 0.052 0.000 1.035 140 Q CA -0.956 54.912 55.803 0.108 0.000 0.856 140 Q CB 1.953 30.727 28.738 0.060 0.000 1.337 140 Q HN 0.362 nan 8.270 nan 0.000 0.450 141 I N 2.602 123.014 120.570 -0.264 0.000 2.322 141 I HA 0.075 4.277 4.170 0.053 0.000 0.292 141 I C -0.331 175.774 176.117 -0.021 0.000 1.060 141 I CA -0.447 60.622 61.300 -0.385 0.000 1.309 141 I CB 0.718 38.296 38.000 -0.704 0.000 1.415 141 I HN 0.386 nan 8.210 nan 0.000 0.492 142 Q N 6.765 126.593 119.800 0.047 0.000 2.323 142 Q HA 0.372 4.744 4.340 0.053 0.000 0.257 142 Q C -0.759 175.263 176.000 0.037 0.000 1.022 142 Q CA 0.086 55.895 55.803 0.011 0.000 0.919 142 Q CB 0.577 29.313 28.738 -0.005 0.000 1.220 142 Q HN 0.501 nan 8.270 nan 0.000 0.427 143 F N 0.655 120.526 119.950 -0.131 0.000 2.611 143 F HA 0.867 5.429 4.527 0.057 0.000 0.324 143 F C -0.752 174.937 175.800 -0.185 0.000 1.061 143 F CA -1.661 56.259 58.000 -0.134 0.000 0.954 143 F CB 0.770 39.687 39.000 -0.139 0.000 1.301 143 F HN 0.197 nan 8.300 nan 0.000 0.482 144 V N 1.044 120.916 119.914 -0.071 0.000 2.815 144 V HA 0.799 4.951 4.120 0.053 0.000 0.314 144 V C -1.508 174.668 176.094 0.136 0.000 1.064 144 V CA -1.036 61.107 62.300 -0.262 0.000 0.952 144 V CB 1.605 33.161 31.823 -0.446 0.000 1.020 144 V HN 1.130 nan 8.190 nan 0.000 0.439 145 L N 3.667 124.948 121.223 0.097 0.000 2.409 145 L HA 0.635 5.008 4.340 0.053 0.000 0.272 145 L C -1.268 175.773 176.870 0.286 0.000 0.980 145 L CA -0.627 54.356 54.840 0.238 0.000 0.826 145 L CB 1.748 43.972 42.059 0.275 0.000 1.268 145 L HN 0.766 nan 8.230 nan 0.000 0.407 146 L N 5.544 126.914 121.223 0.245 0.000 2.259 146 L HA 0.445 4.817 4.340 0.053 0.000 0.288 146 L C -0.085 176.803 176.870 0.030 0.000 1.051 146 L CA -0.191 54.749 54.840 0.167 0.000 0.824 146 L CB 1.147 43.274 42.059 0.114 0.000 1.206 146 L HN 0.548 nan 8.230 nan 0.000 0.429 147 K N 1.814 122.194 120.400 -0.033 0.000 2.118 147 K HA 0.542 4.894 4.320 0.053 0.000 0.267 147 K C 0.514 176.867 176.600 -0.412 0.000 0.991 147 K CA -0.443 55.742 56.287 -0.170 0.000 0.916 147 K CB 1.410 33.837 32.500 -0.121 0.000 1.041 147 K HN 0.595 nan 8.250 nan 0.000 0.455 148 G N 1.323 109.643 108.800 -0.800 0.000 2.525 148 G HA2 -0.016 3.976 3.960 0.053 0.000 0.276 148 G HA3 -0.016 3.976 3.960 0.053 0.000 0.276 148 G C -0.793 173.447 174.900 -1.101 0.000 1.388 148 G CA -0.371 43.668 45.100 -1.769 0.000 1.050 148 G HN 0.767 nan 8.290 nan 0.000 0.520 149 E N 0.409 119.891 120.200 -1.198 0.000 2.376 149 E HA 0.173 4.555 4.350 0.053 0.000 0.266 149 E C -2.072 174.427 176.600 -0.169 0.000 1.009 149 E CA -1.288 54.880 56.400 -0.386 0.000 0.902 149 E CB 0.512 30.177 29.700 -0.058 0.000 0.972 149 E HN 0.021 nan 8.360 nan 0.000 0.439 150 P HA -0.120 nan 4.420 nan 0.000 0.265 150 P C 0.211 177.522 177.300 0.018 0.000 1.187 150 P CA 0.296 63.371 63.100 -0.042 0.000 0.766 150 P CB 0.413 32.091 31.700 -0.036 0.000 0.820 151 c N 0.787 119.405 118.600 0.032 0.000 5.538 151 c HA -0.189 4.413 4.570 0.053 0.000 0.254 151 c C 0.828 174.969 174.090 0.085 0.000 1.712 151 c CA 0.513 56.865 56.329 0.039 0.000 1.530 151 c CB -3.146 39.371 42.510 0.011 0.000 2.410 151 c HN 0.742 nan 8.230 nan 0.000 0.564 152 H N 3.643 122.745 119.070 0.053 0.000 2.848 152 H HA 0.280 4.867 4.556 0.051 0.000 0.317 152 H C -1.070 174.328 175.328 0.118 0.000 1.046 152 H CA -0.192 55.932 56.048 0.127 0.000 1.470 152 H CB 1.391 31.359 29.762 0.343 0.000 1.483 152 H HN 0.305 nan 8.280 nan 0.000 0.548 153 P HA -0.149 nan 4.420 nan 0.000 0.217 153 P C 0.982 178.460 177.300 0.298 0.000 1.148 153 P CA 1.174 64.377 63.100 0.172 0.000 0.828 153 P CB 0.474 32.192 31.700 0.029 0.000 0.783 154 D N -0.930 119.800 120.400 0.551 0.000 2.144 154 D HA -0.076 4.596 4.640 0.053 0.000 0.200 154 D C 2.002 178.492 176.300 0.317 0.000 0.978 154 D CA 1.375 55.592 54.000 0.362 0.000 0.833 154 D CB -0.585 40.375 40.800 0.266 0.000 0.961 154 D HN 0.064 nan 8.370 nan 0.000 0.470 155 A N 1.490 124.522 122.820 0.353 0.000 1.877 155 A HA -0.176 4.176 4.320 0.053 0.000 0.216 155 A C 2.064 179.680 177.584 0.054 0.000 1.186 155 A CA 1.252 53.322 52.037 0.056 0.000 0.620 155 A CB -0.269 18.605 19.000 -0.211 0.000 0.822 155 A HN 0.026 nan 8.150 nan 0.000 0.443 156 E N 0.069 120.330 120.200 0.101 0.000 2.051 156 E HA -0.124 4.258 4.350 0.053 0.000 0.192 156 E C 2.332 178.999 176.600 0.110 0.000 0.991 156 E CA 1.365 57.812 56.400 0.077 0.000 0.799 156 E CB -0.722 29.024 29.700 0.078 0.000 0.748 156 E HN 0.568 nan 8.360 nan 0.000 0.449 157 A N 1.391 124.300 122.820 0.148 0.000 1.897 157 A HA -0.129 4.223 4.320 0.053 0.000 0.215 157 A C 2.202 179.904 177.584 0.196 0.000 1.181 157 A CA 1.202 53.367 52.037 0.212 0.000 0.620 157 A CB -0.375 18.689 19.000 0.106 0.000 0.821 157 A HN 0.088 nan 8.150 nan 0.000 0.443 158 R N -0.858 119.701 120.500 0.098 0.000 2.092 158 R HA -0.069 4.303 4.340 0.053 0.000 0.231 158 R C 2.196 178.516 176.300 0.033 0.000 1.119 158 R CA 1.773 57.900 56.100 0.044 0.000 0.970 158 R CB -0.591 29.724 30.300 0.024 0.000 0.864 158 R HN 0.507 nan 8.270 nan 0.000 0.440 159 T N -0.034 114.538 114.554 0.030 0.000 2.737 159 T HA -0.100 4.282 4.350 0.053 0.000 0.265 159 T C 1.822 176.508 174.700 -0.022 0.000 1.038 159 T CA 1.745 63.843 62.100 -0.004 0.000 1.144 159 T CB -0.207 68.657 68.868 -0.006 0.000 0.866 159 T HN 0.284 nan 8.240 nan 0.000 0.434 160 T N 0.839 115.392 114.554 -0.001 0.000 2.701 160 T HA -0.057 4.325 4.350 0.053 0.000 0.263 160 T C 1.647 176.243 174.700 -0.174 0.000 1.040 160 T CA 1.238 63.277 62.100 -0.102 0.000 1.147 160 T CB -0.462 68.326 68.868 -0.133 0.000 0.865 160 T HN 0.435 nan 8.240 nan 0.000 0.426 161 Y N 0.211 120.470 120.300 -0.068 0.000 2.395 161 Y HA 0.110 4.701 4.550 0.070 0.000 0.293 161 Y C 2.424 178.258 175.900 -0.111 0.000 1.123 161 Y CA 0.011 58.065 58.100 -0.076 0.000 1.227 161 Y CB -0.335 38.089 38.460 -0.060 0.000 1.012 161 Y HN 0.002 nan 8.280 nan 0.000 0.552 162 V N 0.133 120.037 119.914 -0.016 0.000 2.343 162 V HA -0.251 3.901 4.120 0.053 0.000 0.247 162 V C 1.912 177.884 176.094 -0.203 0.000 1.051 162 V CA 1.760 63.987 62.300 -0.122 0.000 1.036 162 V CB -0.368 31.355 31.823 -0.167 0.000 0.654 162 V HN 0.325 nan 8.190 nan 0.000 0.451 163 I N -0.016 120.415 120.570 -0.232 0.000 2.333 163 I HA -0.134 4.068 4.170 0.053 0.000 0.246 163 I C 2.395 178.396 176.117 -0.194 0.000 1.106 163 I CA 1.717 62.852 61.300 -0.276 0.000 1.411 163 I CB -1.446 36.398 38.000 -0.261 0.000 1.082 163 I HN 0.378 nan 8.210 nan 0.000 0.420 164 K N 1.017 121.310 120.400 -0.178 0.000 2.063 164 K HA -0.269 4.083 4.320 0.053 0.000 0.208 164 K C 2.079 178.617 176.600 -0.104 0.000 1.048 164 K CA 1.895 58.084 56.287 -0.163 0.000 0.928 164 K CB 0.067 32.410 32.500 -0.262 0.000 0.713 164 K HN 0.076 nan 8.250 nan 0.000 0.442 165 E N 0.817 120.971 120.200 -0.075 0.000 2.047 165 E HA -0.142 4.240 4.350 0.053 0.000 0.191 165 E C 1.944 178.497 176.600 -0.079 0.000 0.987 165 E CA 1.220 57.593 56.400 -0.045 0.000 0.799 165 E CB -0.196 29.492 29.700 -0.020 0.000 0.752 165 E HN 0.323 nan 8.360 nan 0.000 0.449 166 L N 0.556 121.700 121.223 -0.131 0.000 2.012 166 L HA -0.225 4.147 4.340 0.053 0.000 0.210 166 L C 2.144 178.941 176.870 -0.122 0.000 1.073 166 L CA 1.435 56.181 54.840 -0.157 0.000 0.748 166 L CB -0.582 41.326 42.059 -0.251 0.000 0.891 166 L HN 0.195 nan 8.230 nan 0.000 0.431 167 N N -0.182 118.446 118.700 -0.119 0.000 2.120 167 N HA -0.179 4.593 4.740 0.053 0.000 0.188 167 N C 1.457 176.932 175.510 -0.058 0.000 1.024 167 N CA 1.308 54.306 53.050 -0.087 0.000 0.852 167 N CB -0.474 37.962 38.487 -0.085 0.000 1.003 167 N HN 0.276 nan 8.380 nan 0.000 0.424 168 D N 0.547 120.915 120.400 -0.054 0.000 2.178 168 D HA -0.091 4.581 4.640 0.053 0.000 0.201 168 D C 1.069 177.356 176.300 -0.021 0.000 0.980 168 D CA 1.070 55.050 54.000 -0.032 0.000 0.842 168 D CB -0.036 40.751 40.800 -0.023 0.000 0.948 168 D HN 0.064 nan 8.370 nan 0.000 0.472 169 K N -0.544 119.841 120.400 -0.025 0.000 2.469 169 K HA 0.290 4.642 4.320 0.053 0.000 0.201 169 K C 0.745 177.341 176.600 -0.005 0.000 1.028 169 K CA 0.175 56.455 56.287 -0.011 0.000 1.170 169 K CB 0.199 32.694 32.500 -0.009 0.000 0.874 169 K HN 0.109 nan 8.250 nan 0.000 0.507 170 G N 0.777 109.569 108.800 -0.013 0.000 2.147 170 G HA2 -0.254 3.738 3.960 0.053 0.000 0.244 170 G HA3 -0.254 3.738 3.960 0.053 0.000 0.244 170 G C -0.045 174.855 174.900 -0.000 0.000 1.005 170 G CA -0.020 45.079 45.100 -0.002 0.000 0.713 170 G HN 0.307 nan 8.290 nan 0.000 0.515 171 I N 1.052 121.601 120.570 -0.036 0.000 2.330 171 I HA 0.269 4.471 4.170 0.053 0.000 0.286 171 I C 0.731 176.787 176.117 -0.101 0.000 1.025 171 I CA -0.669 60.588 61.300 -0.071 0.000 1.197 171 I CB 1.058 38.960 38.000 -0.163 0.000 1.358 171 I HN -0.041 nan 8.210 nan 0.000 0.467 172 K N 4.404 124.769 120.400 -0.058 0.000 2.295 172 K HA 0.337 4.689 4.320 0.053 0.000 0.270 172 K C 0.161 176.715 176.600 -0.077 0.000 1.011 172 K CA -0.053 56.204 56.287 -0.049 0.000 0.953 172 K CB 0.935 33.428 32.500 -0.011 0.000 0.956 172 K HN 0.654 nan 8.250 nan 0.000 0.477 173 T N -1.211 113.321 114.554 -0.037 0.000 2.900 173 T HA 0.346 4.728 4.350 0.053 0.000 0.295 173 T C -0.944 173.824 174.700 0.113 0.000 1.044 173 T CA -1.004 61.118 62.100 0.037 0.000 0.995 173 T CB 1.892 70.765 68.868 0.008 0.000 1.072 173 T HN 0.584 nan 8.240 nan 0.000 0.473 174 E N 1.451 121.723 120.200 0.119 0.000 2.216 174 E HA 0.212 4.594 4.350 0.053 0.000 0.260 174 E C -0.814 175.546 176.600 -0.400 0.000 0.880 174 E CA -0.555 55.810 56.400 -0.059 0.000 0.765 174 E CB 1.579 31.230 29.700 -0.082 0.000 1.174 174 E HN 0.720 nan 8.360 nan 0.000 0.417 175 Q N 5.908 125.372 119.800 -0.560 0.000 2.344 175 Q HA 0.122 4.494 4.340 0.053 0.000 0.253 175 Q C 0.216 175.800 176.000 -0.693 0.000 1.050 175 Q CA -0.083 55.051 55.803 -1.114 0.000 0.912 175 Q CB 0.665 29.045 28.738 -0.597 0.000 1.258 175 Q HN 0.792 nan 8.270 nan 0.000 0.443 176 L N 2.173 122.954 121.223 -0.737 0.000 2.162 176 L HA 0.035 4.407 4.340 0.053 0.000 0.205 176 L C 0.567 177.096 176.870 -0.569 0.000 1.086 176 L CA 0.666 55.201 54.840 -0.508 0.000 0.778 176 L CB 0.108 41.914 42.059 -0.422 0.000 0.928 176 L HN 0.602 nan 8.230 nan 0.000 0.446 177 Q N -0.200 119.139 119.800 -0.768 0.000 2.435 177 Q HA 0.592 4.964 4.340 0.053 0.000 0.282 177 Q C -1.390 174.162 176.000 -0.748 0.000 1.020 177 Q CA -0.338 54.914 55.803 -0.918 0.000 0.820 177 Q CB 3.473 31.046 28.738 -1.941 0.000 1.436 177 Q HN 0.025 nan 8.270 nan 0.000 0.395 178 L N 1.160 122.159 121.223 -0.374 0.000 2.565 178 L HA 0.631 5.003 4.340 0.053 0.000 0.261 178 L C -2.027 174.945 176.870 0.170 0.000 0.932 178 L CA -0.264 54.539 54.840 -0.061 0.000 0.878 178 L CB 2.071 44.100 42.059 -0.050 0.000 1.333 178 L HN 0.611 nan 8.230 nan 0.000 0.409 179 D N 1.202 121.798 120.400 0.326 0.000 2.622 179 D HA 0.268 4.940 4.640 0.053 0.000 0.255 179 D C -1.360 174.997 176.300 0.094 0.000 1.246 179 D CA -0.090 54.034 54.000 0.207 0.000 0.795 179 D CB 2.730 43.687 40.800 0.263 0.000 1.369 179 D HN 0.440 nan 8.370 nan 0.000 0.425 180 T N 0.063 114.615 114.554 -0.004 0.000 2.907 180 T HA 0.589 4.971 4.350 0.053 0.000 0.298 180 T C 0.362 175.003 174.700 -0.099 0.000 1.017 180 T CA 0.281 62.328 62.100 -0.089 0.000 1.118 180 T CB 0.659 69.451 68.868 -0.126 0.000 0.948 180 T HN 0.359 nan 8.240 nan 0.000 0.531 181 A N 5.194 127.934 122.820 -0.133 0.000 2.589 181 A HA 0.395 4.747 4.320 0.053 0.000 0.283 181 A C 1.061 178.591 177.584 -0.091 0.000 1.187 181 A CA -0.274 51.698 52.037 -0.108 0.000 0.957 181 A CB -0.134 18.805 19.000 -0.101 0.000 1.175 181 A HN 0.879 nan 8.150 nan 0.000 0.532 182 M N -2.430 117.063 119.600 -0.178 0.000 2.576 182 M HA -0.261 4.251 4.480 0.053 0.000 0.200 182 M C 0.017 176.341 176.300 0.040 0.000 0.487 182 M CA 1.138 56.349 55.300 -0.147 0.000 0.553 182 M CB -2.748 29.848 32.600 -0.008 0.000 2.042 182 M HN 0.934 nan 8.290 nan 0.000 0.758 183 W N -1.810 119.504 121.300 0.023 0.000 2.303 183 W HA -0.253 4.439 4.660 0.052 0.000 0.267 183 W C 0.277 176.824 176.519 0.047 0.000 1.054 183 W CA 0.918 58.282 57.345 0.031 0.000 0.501 183 W CB -1.538 27.959 29.460 0.062 0.000 2.076 183 W HN 0.556 nan 8.180 nan 0.000 1.317 184 D N -0.668 119.855 120.400 0.206 0.000 2.192 184 D HA 0.419 5.092 4.640 0.053 0.000 0.246 184 D C 1.077 177.424 176.300 0.079 0.000 1.042 184 D CA 0.290 54.374 54.000 0.140 0.000 0.847 184 D CB 1.534 42.398 40.800 0.106 0.000 1.186 184 D HN -0.122 nan 8.370 nan 0.000 0.461 185 T N 2.101 116.697 114.554 0.069 0.000 2.674 185 T HA -0.138 4.244 4.350 0.053 0.000 0.265 185 T C 1.825 176.532 174.700 0.012 0.000 1.039 185 T CA 1.535 63.659 62.100 0.040 0.000 1.150 185 T CB -0.295 68.597 68.868 0.040 0.000 0.864 185 T HN 0.557 nan 8.240 nan 0.000 0.427 186 A N 1.272 124.099 122.820 0.012 0.000 1.902 186 A HA -0.156 4.196 4.320 0.053 0.000 0.217 186 A C 2.286 179.854 177.584 -0.027 0.000 1.181 186 A CA 1.516 53.549 52.037 -0.005 0.000 0.623 186 A CB -0.667 18.334 19.000 0.001 0.000 0.818 186 A HN 0.551 nan 8.150 nan 0.000 0.443 187 Q N -0.740 119.046 119.800 -0.024 0.000 2.124 187 Q HA -0.108 4.264 4.340 0.053 0.000 0.202 187 Q C 2.393 178.331 176.000 -0.103 0.000 0.977 187 Q CA 1.322 57.092 55.803 -0.056 0.000 0.850 187 Q CB -0.354 28.360 28.738 -0.040 0.000 0.901 187 Q HN 0.700 nan 8.270 nan 0.000 0.429 188 A N 1.338 124.110 122.820 -0.081 0.000 1.930 188 A HA -0.193 4.159 4.320 0.053 0.000 0.217 188 A C 1.992 179.493 177.584 -0.138 0.000 1.175 188 A CA 1.402 53.369 52.037 -0.117 0.000 0.627 188 A CB -0.352 18.618 19.000 -0.050 0.000 0.815 188 A HN 0.190 nan 8.150 nan 0.000 0.443 189 K N -0.402 119.948 120.400 -0.084 0.000 2.026 189 K HA -0.217 4.135 4.320 0.053 0.000 0.208 189 K C 1.405 177.942 176.600 -0.104 0.000 1.048 189 K CA 1.774 58.019 56.287 -0.071 0.000 0.929 189 K CB -0.229 32.252 32.500 -0.032 0.000 0.713 189 K HN 0.346 nan 8.250 nan 0.000 0.439 190 D N 0.617 120.949 120.400 -0.113 0.000 2.104 190 D HA -0.171 4.501 4.640 0.053 0.000 0.194 190 D C 1.848 178.007 176.300 -0.234 0.000 0.994 190 D CA 1.222 55.144 54.000 -0.130 0.000 0.830 190 D CB -0.088 40.647 40.800 -0.107 0.000 0.959 190 D HN 0.084 nan 8.370 nan 0.000 0.452 191 K N 0.294 120.484 120.400 -0.350 0.000 2.026 191 K HA -0.083 4.269 4.320 0.053 0.000 0.208 191 K C 1.954 178.004 176.600 -0.917 0.000 1.048 191 K CA 0.905 56.789 56.287 -0.672 0.000 0.929 191 K CB -0.474 31.571 32.500 -0.759 0.000 0.713 191 K HN -0.003 nan 8.250 nan 0.000 0.439 192 M N 0.975 120.219 119.600 -0.593 0.000 2.159 192 M HA -0.120 4.392 4.480 0.053 0.000 0.263 192 M C 1.479 177.668 176.300 -0.185 0.000 1.063 192 M CA 2.028 57.139 55.300 -0.316 0.000 1.110 192 M CB -0.585 31.945 32.600 -0.117 0.000 1.374 192 M HN 0.326 nan 8.290 nan 0.000 0.411 193 D N -0.538 119.767 120.400 -0.158 0.000 2.117 193 D HA -0.128 4.544 4.640 0.053 0.000 0.197 193 D C 1.850 178.107 176.300 -0.071 0.000 0.987 193 D CA 1.658 55.621 54.000 -0.062 0.000 0.829 193 D CB -0.046 40.776 40.800 0.037 0.000 0.961 193 D HN 0.452 nan 8.370 nan 0.000 0.460 194 A N 0.126 122.865 122.820 -0.135 0.000 1.883 194 A HA -0.169 4.183 4.320 0.053 0.000 0.217 194 A C 1.967 179.583 177.584 0.054 0.000 1.186 194 A CA 1.350 53.343 52.037 -0.074 0.000 0.624 194 A CB -1.228 17.680 19.000 -0.153 0.000 0.822 194 A HN 0.453 nan 8.150 nan 0.000 0.444 195 W N -0.065 121.189 121.300 -0.076 0.000 2.363 195 W HA -0.025 4.666 4.660 0.052 0.000 0.296 195 W C 1.867 178.310 176.519 -0.127 0.000 1.212 195 W CA 0.613 57.903 57.345 -0.091 0.000 1.260 195 W CB -1.203 28.204 29.460 -0.089 0.000 1.131 195 W HN 0.259 nan 8.180 nan 0.000 0.530 196 L N 0.091 121.317 121.223 0.004 0.000 2.551 196 L HA -0.070 4.303 4.340 0.053 0.000 0.228 196 L C 1.636 178.421 176.870 -0.142 0.000 1.153 196 L CA 0.759 55.464 54.840 -0.225 0.000 0.851 196 L CB -0.501 41.117 42.059 -0.734 0.000 0.959 196 L HN -0.196 nan 8.230 nan 0.000 0.451 197 S N -0.886 114.807 115.700 -0.012 0.000 2.539 197 S HA 0.241 4.743 4.470 0.053 0.000 0.221 197 S C 0.777 175.411 174.600 0.056 0.000 0.987 197 S CA -0.004 58.234 58.200 0.063 0.000 0.929 197 S CB 0.665 63.916 63.200 0.086 0.000 0.832 197 S HN 0.431 nan 8.310 nan 0.000 0.492 198 G N 1.806 110.639 108.800 0.056 0.000 2.601 198 G HA2 0.493 4.485 3.960 0.053 0.000 0.317 198 G HA3 0.493 4.485 3.960 0.053 0.000 0.317 198 G C -2.273 172.639 174.900 0.021 0.000 1.246 198 G CA -1.531 43.599 45.100 0.049 0.000 1.012 198 G HN -0.053 nan 8.290 nan 0.000 0.494 199 P HA -0.036 nan 4.420 nan 0.000 0.222 199 P C 1.115 178.399 177.300 -0.026 0.000 1.147 199 P CA 0.686 63.781 63.100 -0.009 0.000 0.790 199 P CB 0.309 32.000 31.700 -0.016 0.000 0.780 200 N N -0.822 117.850 118.700 -0.046 0.000 2.398 200 N HA 0.094 4.866 4.740 0.053 0.000 0.188 200 N C 1.490 176.967 175.510 -0.055 0.000 1.122 200 N CA 0.475 53.481 53.050 -0.074 0.000 0.866 200 N CB -0.300 38.099 38.487 -0.146 0.000 0.970 200 N HN 0.038 nan 8.380 nan 0.000 0.462 201 A N 1.583 124.388 122.820 -0.025 0.000 1.884 201 A HA -0.180 4.172 4.320 0.053 0.000 0.219 201 A C 1.730 179.304 177.584 -0.015 0.000 1.197 201 A CA 1.629 53.654 52.037 -0.019 0.000 0.637 201 A CB -0.365 18.628 19.000 -0.013 0.000 0.827 201 A HN 0.208 nan 8.150 nan 0.000 0.450 202 N N -0.872 117.825 118.700 -0.005 0.000 2.322 202 N HA 0.111 4.883 4.740 0.053 0.000 0.194 202 N C 0.929 176.442 175.510 0.006 0.000 1.126 202 N CA 0.481 53.535 53.050 0.006 0.000 0.845 202 N CB 0.257 38.754 38.487 0.017 0.000 0.976 202 N HN 0.579 nan 8.380 nan 0.000 0.475 203 K N -0.188 120.205 120.400 -0.011 0.000 2.361 203 K HA 0.260 4.612 4.320 0.053 0.000 0.194 203 K C 0.108 176.701 176.600 -0.012 0.000 1.032 203 K CA 0.051 56.331 56.287 -0.011 0.000 1.048 203 K CB 0.784 33.263 32.500 -0.036 0.000 0.842 203 K HN 0.111 nan 8.250 nan 0.000 0.526 204 I N 2.264 122.818 120.570 -0.026 0.000 2.587 204 I HA -0.085 4.117 4.170 0.053 0.000 0.284 204 I C 0.946 177.076 176.117 0.020 0.000 1.134 204 I CA 0.555 61.838 61.300 -0.027 0.000 1.410 204 I CB 0.702 38.682 38.000 -0.035 0.000 1.392 204 I HN 0.197 nan 8.210 nan 0.000 0.545 205 E N 4.386 124.621 120.200 0.058 0.000 2.290 205 E HA 0.175 4.557 4.350 0.053 0.000 0.197 205 E C -0.458 176.186 176.600 0.072 0.000 0.948 205 E CA 0.416 56.889 56.400 0.121 0.000 0.895 205 E CB 0.885 30.745 29.700 0.268 0.000 0.865 205 E HN 0.397 nan 8.360 nan 0.000 0.486 206 V N 1.577 121.538 119.914 0.078 0.000 2.808 206 V HA 0.240 4.392 4.120 0.053 0.000 0.308 206 V C -0.704 175.454 176.094 0.107 0.000 1.099 206 V CA -0.919 61.423 62.300 0.070 0.000 0.920 206 V CB 2.351 34.247 31.823 0.122 0.000 1.014 206 V HN -0.152 nan 8.190 nan 0.000 0.425 207 V N 5.655 125.628 119.914 0.099 0.000 2.370 207 V HA 0.514 4.666 4.120 0.053 0.000 0.279 207 V C -0.190 176.013 176.094 0.183 0.000 1.029 207 V CA -0.294 62.088 62.300 0.136 0.000 0.870 207 V CB 1.460 33.342 31.823 0.098 0.000 0.984 207 V HN 0.660 nan 8.190 nan 0.000 0.451 208 I N 4.482 125.157 120.570 0.176 0.000 2.362 208 I HA 0.724 4.926 4.170 0.053 0.000 0.289 208 I C 0.285 176.478 176.117 0.128 0.000 0.994 208 I CA -0.367 61.010 61.300 0.129 0.000 1.158 208 I CB 1.689 39.688 38.000 -0.001 0.000 1.315 208 I HN 0.666 nan 8.210 nan 0.000 0.451 209 A N 4.645 127.536 122.820 0.117 0.000 2.350 209 A HA 0.451 4.803 4.320 0.053 0.000 0.324 209 A C 0.294 177.930 177.584 0.087 0.000 1.118 209 A CA -0.688 51.409 52.037 0.100 0.000 0.783 209 A CB 0.756 19.814 19.000 0.098 0.000 1.236 209 A HN 0.843 nan 8.150 nan 0.000 0.457 210 N N 0.458 119.205 118.700 0.078 0.000 2.459 210 N HA -0.097 4.675 4.740 0.053 0.000 0.181 210 N C 0.097 175.751 175.510 0.241 0.000 1.046 210 N CA 0.857 53.978 53.050 0.119 0.000 0.904 210 N CB 0.073 38.592 38.487 0.054 0.000 0.964 210 N HN 0.813 nan 8.380 nan 0.000 0.444 211 N N -0.933 117.908 118.700 0.235 0.000 2.732 211 N HA 0.111 4.883 4.740 0.053 0.000 0.259 211 N C -0.540 175.046 175.510 0.127 0.000 1.402 211 N CA -0.537 52.626 53.050 0.188 0.000 0.829 211 N CB 0.732 39.366 38.487 0.245 0.000 1.495 211 N HN -0.356 nan 8.380 nan 0.000 0.511 212 D N 0.204 120.658 120.400 0.089 0.000 2.144 212 D HA 0.015 4.687 4.640 0.053 0.000 0.200 212 D C 1.698 178.045 176.300 0.078 0.000 0.978 212 D CA 1.835 55.877 54.000 0.069 0.000 0.833 212 D CB -0.417 40.417 40.800 0.056 0.000 0.961 212 D HN 0.689 nan 8.370 nan 0.000 0.470 213 A N 0.616 123.499 122.820 0.105 0.000 1.908 213 A HA -0.178 4.174 4.320 0.053 0.000 0.218 213 A C 2.248 179.885 177.584 0.090 0.000 1.181 213 A CA 1.401 53.499 52.037 0.102 0.000 0.627 213 A CB -0.516 18.564 19.000 0.134 0.000 0.818 213 A HN 0.163 nan 8.150 nan 0.000 0.445 214 M N -0.791 118.875 119.600 0.110 0.000 2.200 214 M HA -0.070 4.442 4.480 0.053 0.000 0.265 214 M C 2.550 178.880 176.300 0.051 0.000 1.066 214 M CA 1.153 56.496 55.300 0.073 0.000 1.127 214 M CB -0.415 32.231 32.600 0.077 0.000 1.379 214 M HN 0.476 nan 8.290 nan 0.000 0.420 215 A N 0.608 123.463 122.820 0.060 0.000 1.917 215 A HA -0.202 4.150 4.320 0.053 0.000 0.219 215 A C 2.147 179.741 177.584 0.017 0.000 1.182 215 A CA 1.769 53.828 52.037 0.038 0.000 0.633 215 A CB -0.668 18.351 19.000 0.032 0.000 0.819 215 A HN 0.468 nan 8.150 nan 0.000 0.448 216 M N -0.839 118.774 119.600 0.022 0.000 2.175 216 M HA -0.095 4.417 4.480 0.053 0.000 0.264 216 M C 2.306 178.612 176.300 0.010 0.000 1.063 216 M CA 1.298 56.605 55.300 0.013 0.000 1.119 216 M CB -0.582 32.031 32.600 0.020 0.000 1.377 216 M HN 0.537 nan 8.290 nan 0.000 0.415 217 G N 0.105 108.912 108.800 0.012 0.000 2.418 217 G HA2 -0.139 3.854 3.960 0.053 0.000 0.217 217 G HA3 -0.139 3.854 3.960 0.053 0.000 0.217 217 G C 1.627 176.521 174.900 -0.009 0.000 1.158 217 G CA 0.976 46.075 45.100 -0.002 0.000 0.771 217 G HN 0.529 nan 8.290 nan 0.000 0.545 218 A N 0.176 122.994 122.820 -0.005 0.000 1.902 218 A HA 0.056 4.408 4.320 0.053 0.000 0.217 218 A C 2.607 180.193 177.584 0.003 0.000 1.181 218 A CA 1.827 53.864 52.037 0.001 0.000 0.623 218 A CB -0.696 18.320 19.000 0.027 0.000 0.818 218 A HN 0.259 nan 8.150 nan 0.000 0.443 219 V N 0.234 120.146 119.914 -0.004 0.000 2.332 219 V HA -0.307 3.845 4.120 0.053 0.000 0.248 219 V C 2.449 178.546 176.094 0.005 0.000 1.055 219 V CA 2.372 64.666 62.300 -0.009 0.000 1.038 219 V CB -0.859 30.953 31.823 -0.019 0.000 0.651 219 V HN 0.635 nan 8.190 nan 0.000 0.450 220 E N 0.139 120.343 120.200 0.008 0.000 2.038 220 E HA -0.247 4.135 4.350 0.053 0.000 0.195 220 E C 2.359 178.980 176.600 0.035 0.000 1.000 220 E CA 1.462 57.871 56.400 0.016 0.000 0.803 220 E CB -0.359 29.347 29.700 0.010 0.000 0.750 220 E HN 0.607 nan 8.360 nan 0.000 0.448 221 A N 1.239 124.083 122.820 0.039 0.000 1.877 221 A HA -0.171 4.181 4.320 0.053 0.000 0.216 221 A C 2.239 179.907 177.584 0.140 0.000 1.186 221 A CA 1.132 53.221 52.037 0.088 0.000 0.620 221 A CB -0.726 18.292 19.000 0.030 0.000 0.822 221 A HN 0.131 nan 8.150 nan 0.000 0.443 222 L N -0.535 120.729 121.223 0.068 0.000 2.042 222 L HA -0.239 4.133 4.340 0.053 0.000 0.210 222 L C 2.641 179.562 176.870 0.086 0.000 1.076 222 L CA 2.044 56.923 54.840 0.066 0.000 0.749 222 L CB -0.416 41.654 42.059 0.019 0.000 0.893 222 L HN 0.506 nan 8.230 nan 0.000 0.432 223 K N 0.433 120.867 120.400 0.057 0.000 2.026 223 K HA -0.207 4.145 4.320 0.053 0.000 0.208 223 K C 2.109 178.734 176.600 0.042 0.000 1.048 223 K CA 1.468 57.779 56.287 0.040 0.000 0.929 223 K CB -0.145 32.368 32.500 0.022 0.000 0.713 223 K HN 0.266 nan 8.250 nan 0.000 0.439 224 A N 0.488 123.338 122.820 0.051 0.000 2.019 224 A HA -0.149 4.203 4.320 0.053 0.000 0.219 224 A C 1.408 178.941 177.584 -0.085 0.000 1.164 224 A CA 1.256 53.287 52.037 -0.010 0.000 0.644 224 A CB -0.580 18.413 19.000 -0.012 0.000 0.805 224 A HN 0.453 nan 8.150 nan 0.000 0.449 225 H N -0.440 118.632 119.070 0.004 0.000 2.529 225 H HA 0.064 4.652 4.556 0.054 0.000 0.277 225 H C -0.137 175.196 175.328 0.009 0.000 1.004 225 H CA 0.185 56.238 56.048 0.008 0.000 1.167 225 H CB 0.131 29.901 29.762 0.013 0.000 1.445 225 H HN 0.478 nan 8.280 nan 0.000 0.554 226 N N 1.340 120.089 118.700 0.082 0.000 2.740 226 N HA -0.182 4.590 4.740 0.053 0.000 0.248 226 N C -0.053 175.494 175.510 0.062 0.000 1.062 226 N CA 0.712 53.794 53.050 0.054 0.000 0.704 226 N CB -1.125 37.383 38.487 0.034 0.000 0.968 226 N HN 0.517 nan 8.380 nan 0.000 0.547 227 K N -0.860 119.581 120.400 0.069 0.000 2.934 227 K HA 0.260 4.612 4.320 0.053 0.000 0.210 227 K C 0.641 177.253 176.600 0.021 0.000 1.122 227 K CA -0.175 56.141 56.287 0.048 0.000 1.033 227 K CB 0.527 33.059 32.500 0.053 0.000 0.779 227 K HN -0.007 nan 8.250 nan 0.000 0.459 228 S N 0.535 116.246 115.700 0.019 0.000 2.547 228 S HA -0.109 4.393 4.470 0.053 0.000 0.235 228 S C 1.803 176.396 174.600 -0.012 0.000 0.980 228 S CA 1.172 59.372 58.200 0.001 0.000 0.941 228 S CB -0.077 63.127 63.200 0.007 0.000 0.763 228 S HN 0.461 nan 8.310 nan 0.000 0.532 229 S N 1.040 116.741 115.700 0.003 0.000 2.507 229 S HA 0.074 4.576 4.470 0.053 0.000 0.235 229 S C 0.631 175.192 174.600 -0.065 0.000 0.988 229 S CA 0.179 58.385 58.200 0.009 0.000 0.944 229 S CB -0.448 62.779 63.200 0.046 0.000 0.762 229 S HN 0.271 nan 8.310 nan 0.000 0.526 230 I N 4.627 125.140 120.570 -0.095 0.000 2.452 230 I HA 0.300 4.502 4.170 0.053 0.000 0.287 230 I C -2.182 173.768 176.117 -0.279 0.000 1.079 230 I CA -2.918 58.275 61.300 -0.178 0.000 1.387 230 I CB -0.120 37.826 38.000 -0.091 0.000 1.404 230 I HN 0.104 nan 8.210 nan 0.000 0.522 231 P HA 0.230 nan 4.420 nan 0.000 0.275 231 P C -0.707 176.364 177.300 -0.381 0.000 1.227 231 P CA -0.149 62.582 63.100 -0.615 0.000 0.781 231 P CB 1.505 32.431 31.700 -1.289 0.000 0.906 232 V N 3.655 123.322 119.914 -0.412 0.000 2.604 232 V HA 0.455 4.607 4.120 0.053 0.000 0.305 232 V C -0.275 175.557 176.094 -0.436 0.000 1.043 232 V CA -0.402 61.756 62.300 -0.237 0.000 0.888 232 V CB 1.338 33.081 31.823 -0.134 0.000 0.995 232 V HN 0.380 nan 8.190 nan 0.000 0.429 233 F N 1.727 121.641 119.950 -0.060 0.000 2.532 233 F HA 0.859 5.418 4.527 0.053 0.000 0.321 233 F C 0.766 176.550 175.800 -0.027 0.000 1.089 233 F CA -0.293 57.677 58.000 -0.050 0.000 0.926 233 F CB 2.386 41.356 39.000 -0.051 0.000 1.168 233 F HN 0.656 nan 8.300 nan 0.000 0.459 234 G N 0.669 109.552 108.800 0.138 0.000 3.140 234 G HA2 0.743 4.735 3.960 0.053 0.000 0.271 234 G HA3 0.743 4.735 3.960 0.053 0.000 0.271 234 G C -1.938 173.003 174.900 0.068 0.000 1.370 234 G CA -0.914 44.237 45.100 0.086 0.000 1.014 234 G HN 0.478 nan 8.290 nan 0.000 0.541 235 V N 0.050 119.991 119.914 0.045 0.000 2.733 235 V HA 0.623 4.775 4.120 0.053 0.000 0.306 235 V C -0.579 175.518 176.094 0.005 0.000 1.084 235 V CA -0.393 61.913 62.300 0.010 0.000 0.905 235 V CB 2.007 33.811 31.823 -0.032 0.000 1.010 235 V HN 0.912 nan 8.190 nan 0.000 0.424 236 D N 2.817 123.228 120.400 0.018 0.000 4.339 236 D HA -0.075 4.597 4.640 0.053 0.000 0.142 236 D C 0.893 177.243 176.300 0.085 0.000 0.400 236 D CA 0.861 54.884 54.000 0.037 0.000 0.605 236 D CB -0.687 40.144 40.800 0.053 0.000 1.628 236 D HN 1.519 nan 8.370 nan 0.000 0.161 237 A N 1.227 124.065 122.820 0.030 0.000 2.739 237 A HA -0.221 4.131 4.320 0.053 0.000 0.296 237 A C 0.428 178.034 177.584 0.037 0.000 1.488 237 A CA 0.999 53.026 52.037 -0.017 0.000 0.746 237 A CB -2.366 16.571 19.000 -0.106 0.000 1.047 237 A HN 0.402 nan 8.150 nan 0.000 0.477 238 L N -1.253 120.010 121.223 0.067 0.000 2.506 238 L HA 0.051 4.423 4.340 0.053 0.000 0.281 238 L C -0.478 176.415 176.870 0.038 0.000 1.228 238 L CA -0.998 53.886 54.840 0.073 0.000 0.850 238 L CB 0.038 42.143 42.059 0.077 0.000 1.110 238 L HN 0.184 nan 8.230 nan 0.000 0.496 239 P HA -0.222 nan 4.420 nan 0.000 0.216 239 P C 1.318 178.631 177.300 0.021 0.000 1.153 239 P CA 1.212 64.329 63.100 0.028 0.000 0.858 239 P CB 0.184 31.899 31.700 0.026 0.000 0.789 240 E N -0.617 119.596 120.200 0.021 0.000 2.110 240 E HA -0.196 4.186 4.350 0.053 0.000 0.193 240 E C 1.899 178.506 176.600 0.011 0.000 0.988 240 E CA 1.196 57.606 56.400 0.017 0.000 0.804 240 E CB -0.433 29.279 29.700 0.020 0.000 0.745 240 E HN 0.100 nan 8.360 nan 0.000 0.458 241 A N 0.692 123.519 122.820 0.011 0.000 1.929 241 A HA -0.086 4.266 4.320 0.053 0.000 0.216 241 A C 2.135 179.709 177.584 -0.017 0.000 1.176 241 A CA 0.726 52.761 52.037 -0.003 0.000 0.628 241 A CB -0.485 18.516 19.000 0.002 0.000 0.816 241 A HN 0.271 nan 8.150 nan 0.000 0.444 242 L N -0.659 120.554 121.223 -0.016 0.000 2.083 242 L HA -0.202 4.170 4.340 0.053 0.000 0.209 242 L C 3.028 179.896 176.870 -0.003 0.000 1.083 242 L CA 0.982 55.809 54.840 -0.022 0.000 0.752 242 L CB -0.494 41.557 42.059 -0.013 0.000 0.899 242 L HN 0.440 nan 8.230 nan 0.000 0.433 243 A N -0.008 122.815 122.820 0.005 0.000 1.972 243 A HA -0.129 4.223 4.320 0.053 0.000 0.219 243 A C 2.209 179.795 177.584 0.002 0.000 1.169 243 A CA 1.298 53.340 52.037 0.009 0.000 0.635 243 A CB -0.517 18.490 19.000 0.011 0.000 0.810 243 A HN 0.398 nan 8.150 nan 0.000 0.446 244 L N -0.793 120.425 121.223 -0.008 0.000 2.240 244 L HA -0.072 4.300 4.340 0.053 0.000 0.211 244 L C 2.360 179.213 176.870 -0.028 0.000 1.106 244 L CA 0.417 55.247 54.840 -0.018 0.000 0.793 244 L CB -0.401 41.642 42.059 -0.026 0.000 0.927 244 L HN 0.211 nan 8.230 nan 0.000 0.446 245 V N 0.438 120.334 119.914 -0.030 0.000 2.343 245 V HA -0.306 3.846 4.120 0.053 0.000 0.247 245 V C 2.601 178.697 176.094 0.003 0.000 1.051 245 V CA 1.952 64.234 62.300 -0.029 0.000 1.036 245 V CB -0.559 31.245 31.823 -0.032 0.000 0.654 245 V HN 0.469 nan 8.190 nan 0.000 0.451 246 K N 0.973 121.380 120.400 0.013 0.000 2.057 246 K HA -0.199 4.153 4.320 0.053 0.000 0.207 246 K C 2.287 178.901 176.600 0.023 0.000 1.049 246 K CA 1.983 58.286 56.287 0.026 0.000 0.931 246 K CB -0.261 32.256 32.500 0.029 0.000 0.714 246 K HN 0.599 nan 8.250 nan 0.000 0.440 247 S N -1.088 114.620 115.700 0.014 0.000 2.522 247 S HA 0.072 4.574 4.470 0.053 0.000 0.227 247 S C 1.412 176.021 174.600 0.014 0.000 0.986 247 S CA 0.806 59.014 58.200 0.013 0.000 0.929 247 S CB -0.004 63.201 63.200 0.008 0.000 0.769 247 S HN 0.625 nan 8.310 nan 0.000 0.529 248 G N 0.521 109.326 108.800 0.009 0.000 2.176 248 G HA2 -0.236 3.757 3.960 0.053 0.000 0.253 248 G HA3 -0.236 3.757 3.960 0.053 0.000 0.253 248 G C 0.979 175.869 174.900 -0.017 0.000 0.979 248 G CA 0.205 45.311 45.100 0.010 0.000 0.641 248 G HN 1.220 nan 8.290 nan 0.000 0.530 249 A N -0.639 122.165 122.820 -0.028 0.000 2.015 249 A HA 0.552 4.904 4.320 0.053 0.000 0.219 249 A C 1.215 178.746 177.584 -0.089 0.000 1.163 249 A CA 1.204 53.214 52.037 -0.045 0.000 0.646 249 A CB 0.045 19.028 19.000 -0.028 0.000 0.806 249 A HN 0.740 nan 8.150 nan 0.000 0.448 250 L N -1.400 119.759 121.223 -0.107 0.000 2.329 250 L HA 0.499 4.871 4.340 0.053 0.000 0.279 250 L C 1.236 177.953 176.870 -0.254 0.000 1.014 250 L CA -0.401 54.330 54.840 -0.182 0.000 0.814 250 L CB 1.934 43.914 42.059 -0.132 0.000 1.257 250 L HN 0.196 nan 8.230 nan 0.000 0.424 251 A N 2.642 125.164 122.820 -0.497 0.000 2.021 251 A HA 0.484 4.836 4.320 0.053 0.000 0.216 251 A C 0.825 178.057 177.584 -0.586 0.000 1.163 251 A CA 0.953 52.617 52.037 -0.621 0.000 0.676 251 A CB 0.011 18.357 19.000 -1.091 0.000 0.818 251 A HN 0.805 nan 8.150 nan 0.000 0.453 252 G N -3.305 105.194 108.800 -0.503 0.000 2.489 252 G HA2 0.493 4.485 3.960 0.053 0.000 0.291 252 G HA3 0.493 4.485 3.960 0.053 0.000 0.291 252 G C -0.876 174.039 174.900 0.026 0.000 1.487 252 G CA 0.421 45.460 45.100 -0.102 0.000 0.795 252 G HN 0.492 nan 8.290 nan 0.000 0.513 253 T N -1.967 112.614 114.554 0.044 0.000 2.626 253 T HA 0.724 5.106 4.350 0.053 0.000 0.299 253 T C -1.748 172.964 174.700 0.020 0.000 1.181 253 T CA -0.196 61.925 62.100 0.034 0.000 1.053 253 T CB 1.703 70.562 68.868 -0.015 0.000 1.566 253 T HN 1.177 nan 8.240 nan 0.000 0.486 254 V N 2.403 122.322 119.914 0.009 0.000 2.612 254 V HA 0.499 4.651 4.120 0.053 0.000 0.301 254 V C -0.592 175.549 176.094 0.078 0.000 1.059 254 V CA -0.889 61.431 62.300 0.034 0.000 0.886 254 V CB 1.477 33.300 31.823 -0.000 0.000 1.007 254 V HN 0.877 nan 8.190 nan 0.000 0.426 255 L N 4.584 125.859 121.223 0.087 0.000 2.534 255 L HA 0.322 4.694 4.340 0.053 0.000 0.271 255 L C 0.257 177.276 176.870 0.248 0.000 1.178 255 L CA 0.870 55.791 54.840 0.134 0.000 0.907 255 L CB 0.172 42.334 42.059 0.172 0.000 1.164 255 L HN 0.731 nan 8.230 nan 0.000 0.482 256 N N 3.489 122.311 118.700 0.204 0.000 2.457 256 N HA 0.102 4.874 4.740 0.053 0.000 0.250 256 N C -1.048 174.596 175.510 0.224 0.000 0.982 256 N CA -0.398 52.718 53.050 0.109 0.000 0.941 256 N CB 0.642 39.060 38.487 -0.115 0.000 1.120 256 N HN 0.537 nan 8.380 nan 0.000 0.505 257 D N 3.387 123.853 120.400 0.111 0.000 2.470 257 D HA 0.209 4.881 4.640 0.053 0.000 0.226 257 D C 0.927 177.323 176.300 0.161 0.000 1.196 257 D CA -0.240 53.845 54.000 0.141 0.000 0.979 257 D CB 0.412 41.263 40.800 0.084 0.000 1.059 257 D HN 0.586 nan 8.370 nan 0.000 0.515 258 A N 4.147 127.081 122.820 0.190 0.000 1.902 258 A HA -0.252 4.100 4.320 0.053 0.000 0.217 258 A C 2.039 179.599 177.584 -0.041 0.000 1.181 258 A CA 1.450 53.481 52.037 -0.010 0.000 0.623 258 A CB -0.478 18.358 19.000 -0.272 0.000 0.818 258 A HN 0.577 nan 8.150 nan 0.000 0.443 259 N N 0.701 119.402 118.700 0.001 0.000 2.025 259 N HA -0.187 4.585 4.740 0.053 0.000 0.194 259 N C 1.486 177.011 175.510 0.025 0.000 1.044 259 N CA 2.248 55.299 53.050 0.002 0.000 0.851 259 N CB -0.399 38.108 38.487 0.033 0.000 1.036 259 N HN 0.446 nan 8.380 nan 0.000 0.422 260 N N 0.124 118.867 118.700 0.072 0.000 2.270 260 N HA -0.069 4.703 4.740 0.053 0.000 0.181 260 N C 1.578 177.057 175.510 -0.052 0.000 1.016 260 N CA 0.668 53.799 53.050 0.135 0.000 0.870 260 N CB -0.181 38.454 38.487 0.246 0.000 0.979 260 N HN 0.540 nan 8.380 nan 0.000 0.431 261 Q N 0.528 120.284 119.800 -0.073 0.000 2.079 261 Q HA 0.020 4.393 4.340 0.053 0.000 0.200 261 Q C 2.110 177.982 176.000 -0.213 0.000 0.974 261 Q CA 1.395 57.104 55.803 -0.158 0.000 0.840 261 Q CB -0.096 28.629 28.738 -0.022 0.000 0.898 261 Q HN 0.348 nan 8.270 nan 0.000 0.430 262 A N 1.547 124.276 122.820 -0.151 0.000 1.877 262 A HA -0.246 4.106 4.320 0.053 0.000 0.216 262 A C 2.012 179.505 177.584 -0.151 0.000 1.186 262 A CA 1.716 53.643 52.037 -0.183 0.000 0.620 262 A CB -0.442 18.472 19.000 -0.144 0.000 0.822 262 A HN 0.212 nan 8.150 nan 0.000 0.443 263 K N -0.474 119.881 120.400 -0.075 0.000 2.057 263 K HA -0.059 4.294 4.320 0.053 0.000 0.206 263 K C 2.178 178.757 176.600 -0.034 0.000 1.050 263 K CA 1.159 57.483 56.287 0.061 0.000 0.935 263 K CB -0.315 32.329 32.500 0.240 0.000 0.715 263 K HN 0.366 nan 8.250 nan 0.000 0.439 264 A N 0.534 123.044 122.820 -0.516 0.000 1.902 264 A HA -0.129 4.223 4.320 0.053 0.000 0.217 264 A C 2.169 179.381 177.584 -0.620 0.000 1.181 264 A CA 2.128 53.462 52.037 -1.171 0.000 0.623 264 A CB -1.012 16.897 19.000 -1.818 0.000 0.818 264 A HN 0.417 nan 8.150 nan 0.000 0.443 265 T N -0.703 113.567 114.554 -0.472 0.000 2.684 265 T HA -0.161 4.221 4.350 0.053 0.000 0.267 265 T C 1.630 176.148 174.700 -0.304 0.000 1.036 265 T CA 1.691 63.532 62.100 -0.432 0.000 1.148 265 T CB -0.429 68.045 68.868 -0.657 0.000 0.863 265 T HN 0.488 nan 8.240 nan 0.000 0.436 266 F N 2.363 122.119 119.950 -0.323 0.000 2.102 266 F HA -0.139 4.418 4.527 0.051 0.000 0.298 266 F C 1.972 177.682 175.800 -0.149 0.000 1.105 266 F CA 1.471 59.345 58.000 -0.210 0.000 1.239 266 F CB -0.387 38.521 39.000 -0.153 0.000 0.991 266 F HN 0.039 nan 8.300 nan 0.000 0.474 267 D N 0.472 120.830 120.400 -0.070 0.000 2.097 267 D HA -0.164 4.508 4.640 0.053 0.000 0.195 267 D C 2.270 178.444 176.300 -0.209 0.000 0.989 267 D CA 1.435 55.391 54.000 -0.073 0.000 0.827 267 D CB -0.519 40.425 40.800 0.241 0.000 0.966 267 D HN 0.249 nan 8.370 nan 0.000 0.456 268 L N 0.871 121.942 121.223 -0.255 0.000 2.056 268 L HA -0.052 4.320 4.340 0.053 0.000 0.207 268 L C 2.424 179.098 176.870 -0.326 0.000 1.078 268 L CA 1.331 55.993 54.840 -0.297 0.000 0.749 268 L CB -0.933 40.919 42.059 -0.346 0.000 0.901 268 L HN -0.052 nan 8.230 nan 0.000 0.433 269 A N -0.649 121.971 122.820 -0.334 0.000 1.908 269 A HA -0.278 4.074 4.320 0.053 0.000 0.218 269 A C 2.360 179.748 177.584 -0.326 0.000 1.181 269 A CA 2.082 53.938 52.037 -0.302 0.000 0.627 269 A CB -0.503 18.327 19.000 -0.283 0.000 0.818 269 A HN 0.298 nan 8.150 nan 0.000 0.445 270 K N 0.502 120.621 120.400 -0.467 0.000 2.002 270 K HA -0.143 4.209 4.320 0.053 0.000 0.209 270 K C 1.780 178.227 176.600 -0.255 0.000 1.048 270 K CA 1.994 58.026 56.287 -0.425 0.000 0.930 270 K CB -0.474 31.659 32.500 -0.613 0.000 0.714 270 K HN 0.430 nan 8.250 nan 0.000 0.438 271 N N 0.490 119.052 118.700 -0.231 0.000 2.061 271 N HA -0.159 4.614 4.740 0.053 0.000 0.193 271 N C 1.799 177.216 175.510 -0.155 0.000 1.030 271 N CA 1.606 54.559 53.050 -0.162 0.000 0.856 271 N CB -0.276 38.124 38.487 -0.144 0.000 1.023 271 N HN 0.203 nan 8.380 nan 0.000 0.424 272 L N 0.572 121.679 121.223 -0.194 0.000 2.093 272 L HA -0.082 4.290 4.340 0.053 0.000 0.208 272 L C 2.431 179.235 176.870 -0.110 0.000 1.085 272 L CA 1.028 55.773 54.840 -0.160 0.000 0.755 272 L CB -0.478 41.462 42.059 -0.197 0.000 0.904 272 L HN 0.097 nan 8.230 nan 0.000 0.435 273 A N -0.199 122.547 122.820 -0.123 0.000 1.940 273 A HA -0.235 4.117 4.320 0.053 0.000 0.219 273 A C 1.792 179.333 177.584 -0.072 0.000 1.176 273 A CA 2.035 54.018 52.037 -0.091 0.000 0.631 273 A CB -0.480 18.455 19.000 -0.109 0.000 0.814 273 A HN 0.356 nan 8.150 nan 0.000 0.446 274 D N -1.261 119.089 120.400 -0.083 0.000 2.363 274 D HA 0.228 4.900 4.640 0.053 0.000 0.226 274 D C 1.377 177.648 176.300 -0.048 0.000 1.020 274 D CA 1.106 55.069 54.000 -0.062 0.000 0.892 274 D CB -0.145 40.615 40.800 -0.067 0.000 0.900 274 D HN 0.628 nan 8.370 nan 0.000 0.531 275 G N 0.982 109.751 108.800 -0.051 0.000 2.143 275 G HA2 -0.321 3.671 3.960 0.053 0.000 0.248 275 G HA3 -0.321 3.671 3.960 0.053 0.000 0.248 275 G C 0.348 175.225 174.900 -0.038 0.000 0.991 275 G CA 0.237 45.314 45.100 -0.037 0.000 0.689 275 G HN 0.323 nan 8.290 nan 0.000 0.522 276 K N -0.099 120.270 120.400 -0.052 0.000 2.177 276 K HA 0.586 4.938 4.320 0.053 0.000 0.238 276 K C 1.154 177.721 176.600 -0.056 0.000 1.015 276 K CA -0.348 55.910 56.287 -0.048 0.000 0.922 276 K CB 0.744 33.213 32.500 -0.052 0.000 1.127 276 K HN 0.287 nan 8.250 nan 0.000 0.469 277 G N -0.089 108.687 108.800 -0.040 0.000 2.414 277 G HA2 0.164 4.156 3.960 0.053 0.000 0.236 277 G HA3 0.164 4.156 3.960 0.053 0.000 0.236 277 G C 0.896 175.744 174.900 -0.086 0.000 1.293 277 G CA 0.157 45.234 45.100 -0.039 0.000 0.869 277 G HN 0.654 nan 8.290 nan 0.000 0.556 278 A N 2.439 125.169 122.820 -0.150 0.000 1.940 278 A HA 0.116 4.468 4.320 0.053 0.000 0.219 278 A C 2.448 179.949 177.584 -0.139 0.000 1.176 278 A CA 2.323 54.189 52.037 -0.284 0.000 0.631 278 A CB -0.248 18.374 19.000 -0.629 0.000 0.814 278 A HN 1.432 nan 8.150 nan 0.000 0.446 279 A N -0.757 122.039 122.820 -0.039 0.000 2.345 279 A HA 0.208 4.560 4.320 0.053 0.000 0.225 279 A C 0.571 178.178 177.584 0.037 0.000 1.243 279 A CA 0.029 52.099 52.037 0.054 0.000 0.875 279 A CB -0.321 18.736 19.000 0.096 0.000 0.929 279 A HN 0.472 nan 8.150 nan 0.000 0.502 280 D N 0.615 121.015 120.400 -0.001 0.000 2.531 280 D HA 0.171 4.843 4.640 0.053 0.000 0.239 280 D C 1.328 177.625 176.300 -0.004 0.000 1.144 280 D CA 1.897 55.892 54.000 -0.008 0.000 0.869 280 D CB 0.297 41.083 40.800 -0.023 0.000 1.160 280 D HN 0.612 nan 8.370 nan 0.000 0.484 281 G N 2.760 111.552 108.800 -0.012 0.000 2.155 281 G HA2 -0.253 3.739 3.960 0.053 0.000 0.257 281 G HA3 -0.253 3.739 3.960 0.053 0.000 0.257 281 G C 0.483 175.363 174.900 -0.033 0.000 0.983 281 G CA 1.043 46.131 45.100 -0.020 0.000 0.676 281 G HN 0.907 nan 8.290 nan 0.000 0.528 282 T N -3.602 110.928 114.554 -0.040 0.000 2.888 282 T HA 0.649 5.031 4.350 0.053 0.000 0.288 282 T C 0.525 175.109 174.700 -0.193 0.000 1.063 282 T CA -0.243 61.782 62.100 -0.126 0.000 1.010 282 T CB 1.688 70.545 68.868 -0.018 0.000 1.214 282 T HN -0.089 nan 8.240 nan 0.000 0.533 283 N N -0.414 118.041 118.700 -0.409 0.000 2.235 283 N HA 0.157 4.929 4.740 0.053 0.000 0.209 283 N C -0.829 174.499 175.510 -0.303 0.000 1.122 283 N CA -0.242 52.609 53.050 -0.333 0.000 0.845 283 N CB 0.012 38.288 38.487 -0.351 0.000 1.004 283 N HN 0.654 nan 8.380 nan 0.000 0.499 284 W N 1.988 123.278 121.300 -0.016 0.000 2.251 284 W HA 0.159 4.839 4.660 0.032 0.000 0.327 284 W C 0.615 177.132 176.519 -0.005 0.000 1.361 284 W CA -0.641 56.695 57.345 -0.014 0.000 1.234 284 W CB 0.696 30.140 29.460 -0.027 0.000 1.212 284 W HN -0.410 nan 8.180 nan 0.000 0.557 285 K N 5.239 125.796 120.400 0.261 0.000 2.264 285 K HA 0.350 4.702 4.320 0.053 0.000 0.277 285 K C -0.448 176.246 176.600 0.158 0.000 1.067 285 K CA -0.409 55.972 56.287 0.158 0.000 0.900 285 K CB 0.669 33.238 32.500 0.115 0.000 1.124 285 K HN 0.460 nan 8.250 nan 0.000 0.469 286 I N 3.004 123.657 120.570 0.139 0.000 2.315 286 I HA 0.119 4.321 4.170 0.053 0.000 0.291 286 I C -0.183 176.001 176.117 0.112 0.000 1.006 286 I CA -0.371 61.009 61.300 0.134 0.000 1.265 286 I CB 1.007 39.099 38.000 0.152 0.000 1.387 286 I HN 0.246 nan 8.210 nan 0.000 0.475 287 D N 6.693 127.156 120.400 0.105 0.000 2.440 287 D HA 0.115 4.787 4.640 0.053 0.000 0.239 287 D C 0.072 176.419 176.300 0.079 0.000 1.084 287 D CA -0.253 53.796 54.000 0.083 0.000 0.843 287 D CB 1.215 42.060 40.800 0.074 0.000 1.097 287 D HN 0.438 nan 8.370 nan 0.000 0.531 288 N N 3.116 121.854 118.700 0.063 0.000 2.714 288 N HA -0.283 4.489 4.740 0.053 0.000 0.252 288 N C -0.414 175.120 175.510 0.041 0.000 1.014 288 N CA 0.797 53.871 53.050 0.040 0.000 0.735 288 N CB -0.785 37.719 38.487 0.027 0.000 0.924 288 N HN 0.650 nan 8.380 nan 0.000 0.540 289 K N -3.653 116.792 120.400 0.076 0.000 3.391 289 K HA -0.207 4.145 4.320 0.053 0.000 0.307 289 K C -0.730 175.996 176.600 0.210 0.000 1.304 289 K CA 1.193 57.544 56.287 0.106 0.000 0.904 289 K CB -1.834 30.540 32.500 -0.210 0.000 1.293 289 K HN 0.202 nan 8.250 nan 0.000 0.470 290 V N 1.295 121.316 119.914 0.179 0.000 2.588 290 V HA 0.415 4.567 4.120 0.053 0.000 0.304 290 V C 0.112 176.285 176.094 0.131 0.000 1.042 290 V CA -0.924 61.493 62.300 0.194 0.000 0.877 290 V CB 2.206 34.152 31.823 0.204 0.000 0.996 290 V HN -0.005 nan 8.190 nan 0.000 0.425 291 V N 5.545 125.497 119.914 0.063 0.000 2.398 291 V HA 0.560 4.712 4.120 0.053 0.000 0.286 291 V C -0.016 176.071 176.094 -0.013 0.000 1.026 291 V CA -0.675 61.631 62.300 0.010 0.000 0.868 291 V CB 1.673 33.425 31.823 -0.118 0.000 0.982 291 V HN 0.812 nan 8.190 nan 0.000 0.443 292 R N 3.353 123.876 120.500 0.038 0.000 2.437 292 R HA 0.681 5.053 4.340 0.053 0.000 0.310 292 R C -1.357 174.956 176.300 0.020 0.000 0.955 292 R CA -0.684 55.433 56.100 0.029 0.000 0.851 292 R CB 2.326 32.668 30.300 0.070 0.000 1.161 292 R HN 0.505 nan 8.270 nan 0.000 0.446 293 V N 5.066 124.957 119.914 -0.038 0.000 2.394 293 V HA 0.269 4.421 4.120 0.053 0.000 0.282 293 V C -1.992 174.047 176.094 -0.092 0.000 1.031 293 V CA -2.168 60.118 62.300 -0.022 0.000 0.881 293 V CB 1.462 33.260 31.823 -0.042 0.000 0.982 293 V HN 0.615 nan 8.190 nan 0.000 0.451 294 P HA 0.159 nan 4.420 nan 0.000 0.269 294 P C -1.018 176.263 177.300 -0.032 0.000 1.209 294 P CA 0.038 63.144 63.100 0.010 0.000 0.776 294 P CB 0.254 31.998 31.700 0.074 0.000 0.876 295 Y N 0.335 120.677 120.300 0.071 0.000 2.354 295 Y HA 0.499 5.072 4.550 0.038 0.000 0.322 295 Y C 0.616 176.572 175.900 0.093 0.000 1.253 295 Y CA -0.218 57.924 58.100 0.071 0.000 1.272 295 Y CB 1.118 39.602 38.460 0.040 0.000 1.255 295 Y HN 0.063 nan 8.280 nan 0.000 0.500 296 V N 1.623 121.715 119.914 0.297 0.000 2.733 296 V HA 0.684 4.836 4.120 0.053 0.000 0.306 296 V C -0.157 176.067 176.094 0.217 0.000 1.084 296 V CA -0.668 61.784 62.300 0.254 0.000 0.905 296 V CB 1.663 33.667 31.823 0.301 0.000 1.010 296 V HN 0.906 nan 8.190 nan 0.000 0.424 297 G N 4.561 113.470 108.800 0.181 0.000 2.441 297 G HA2 0.498 4.490 3.960 0.053 0.000 0.243 297 G HA3 0.498 4.490 3.960 0.053 0.000 0.243 297 G C -0.846 174.134 174.900 0.133 0.000 1.281 297 G CA -0.082 45.099 45.100 0.135 0.000 0.854 297 G HN 0.968 nan 8.290 nan 0.000 0.560 298 V N 3.375 123.309 119.914 0.033 0.000 2.623 298 V HA 0.535 4.687 4.120 0.053 0.000 0.304 298 V C -0.893 175.221 176.094 0.033 0.000 1.054 298 V CA -0.719 61.538 62.300 -0.072 0.000 0.882 298 V CB 1.767 33.324 31.823 -0.443 0.000 1.002 298 V HN 1.050 nan 8.190 nan 0.000 0.424 299 D N 2.508 122.977 120.400 0.114 0.000 2.752 299 D HA 0.368 5.040 4.640 0.053 0.000 0.313 299 D C 0.544 176.933 176.300 0.148 0.000 1.225 299 D CA -0.828 53.260 54.000 0.146 0.000 0.976 299 D CB 1.188 42.185 40.800 0.329 0.000 1.443 299 D HN 0.136 nan 8.370 nan 0.000 0.515 300 K N -0.855 119.640 120.400 0.158 0.000 2.152 300 K HA -0.117 4.235 4.320 0.053 0.000 0.206 300 K C 0.700 177.381 176.600 0.134 0.000 1.048 300 K CA 1.465 57.830 56.287 0.130 0.000 0.933 300 K CB -0.143 32.431 32.500 0.123 0.000 0.721 300 K HN 0.368 nan 8.250 nan 0.000 0.447 301 D N 0.666 121.157 120.400 0.151 0.000 2.178 301 D HA -0.119 4.553 4.640 0.053 0.000 0.202 301 D C 1.180 177.556 176.300 0.128 0.000 0.974 301 D CA 1.055 55.125 54.000 0.117 0.000 0.841 301 D CB -0.104 40.753 40.800 0.096 0.000 0.953 301 D HN 0.358 nan 8.370 nan 0.000 0.478 302 N N 0.111 118.918 118.700 0.177 0.000 2.200 302 N HA -0.022 4.750 4.740 0.053 0.000 0.224 302 N C 1.339 177.040 175.510 0.319 0.000 1.179 302 N CA -0.187 52.993 53.050 0.217 0.000 0.877 302 N CB -0.263 38.377 38.487 0.255 0.000 1.072 302 N HN 0.012 nan 8.380 nan 0.000 0.519 303 L N 0.947 122.325 121.223 0.258 0.000 2.127 303 L HA 0.122 4.494 4.340 0.053 0.000 0.211 303 L C 2.136 179.165 176.870 0.265 0.000 1.089 303 L CA 1.600 56.606 54.840 0.277 0.000 0.757 303 L CB -0.757 41.390 42.059 0.147 0.000 0.899 303 L HN 0.296 nan 8.230 nan 0.000 0.434 304 A N -1.171 121.749 122.820 0.165 0.000 2.125 304 A HA -0.174 4.178 4.320 0.053 0.000 0.219 304 A C 2.090 179.715 177.584 0.069 0.000 1.156 304 A CA 1.494 53.594 52.037 0.104 0.000 0.671 304 A CB -0.516 18.525 19.000 0.068 0.000 0.794 304 A HN 0.638 nan 8.150 nan 0.000 0.459 305 E N -1.337 118.892 120.200 0.048 0.000 2.216 305 E HA 0.017 4.399 4.350 0.053 0.000 0.192 305 E C -0.197 176.256 176.600 -0.245 0.000 0.988 305 E CA 0.192 56.505 56.400 -0.146 0.000 0.834 305 E CB -0.012 29.507 29.700 -0.301 0.000 0.772 305 E HN 0.690 nan 8.360 nan 0.000 0.479 306 F N 0.000 119.974 119.950 0.040 0.000 2.286 306 F HA 0.000 4.555 4.527 0.046 0.000 0.279 306 F CA 0.000 58.024 58.000 0.041 0.000 1.383 306 F CB 0.000 39.030 39.000 0.050 0.000 1.145 306 F HN 0.000 nan 8.300 nan 0.000 0.574