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 3i3w_1_A DATA FIRST_RESID 3 DATA SEQUENCE KYFGTDGIRG EVANSTITVE FTQKLGNAVG SLINQKNYPK FVIVGQDTRS DATA SEQUENCE SGGFLKFALV SGLNAAGIDV LDLGVVPTPV VAFXTVKHRA AAGFVITAXH DATA SEQUENCE NKFTDNGIKL FSSNGFKLDD ALEEEVEDXI DGDFIYQPQF KFGSYKILAN DATA SEQUENCE AIDEYIESIY SRFAKFVNYK GKVVVDCAHG AASHNFEALL DKFGINYVSI DATA SEQUENCE ASNPDGLNIN VGCGATCVSN IKKAVKEQKA DLGISLDGDA DRIIIVDENG DATA SEQUENCE QEIDGDGILN ILAQYSDICG GTNGIVGTQX TNXSYENHYR ANKIPFIRSK DATA SEQUENCE VGDRYVLEDL VKYGYKIGGE SSGHVINLNF GTTGDGLFTA IQLLAIFSQA DATA SEQUENCE DKPVSEFKLQ GELXQQTLIN VPLTKKVARE DLQKVASDVN DVEKRLGNRG DATA SEQUENCE RVLLRPSGTE PVLRVXVEAD DKSLATNEAE YLVEKVKQKL V 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.266 176.600 -0.557 0.000 0.988 3 K CA 0.000 56.014 56.287 -0.455 0.000 0.838 3 K CB 0.000 32.406 32.500 -0.156 0.000 1.064 4 Y N 1.452 121.803 120.300 0.084 0.000 2.585 4 Y HA 0.334 4.884 4.550 0.000 0.000 0.272 4 Y C 0.097 175.915 175.900 -0.135 0.000 1.119 4 Y CA -0.339 57.725 58.100 -0.060 0.000 1.255 4 Y CB 0.421 38.877 38.460 -0.006 0.000 1.284 4 Y HN 0.311 nan 8.280 nan 0.000 0.499 5 F N 1.412 121.447 119.950 0.141 0.000 2.472 5 F HA 0.508 5.035 4.527 0.000 0.000 0.364 5 F C 0.996 176.803 175.800 0.011 0.000 1.090 5 F CA -0.209 57.829 58.000 0.065 0.000 1.188 5 F CB 0.456 39.481 39.000 0.043 0.000 1.105 5 F HN -0.001 nan 8.300 nan 0.000 0.536 6 G N 1.206 110.087 108.800 0.134 0.000 3.107 6 G HA2 0.266 4.226 3.960 0.000 0.000 0.232 6 G HA3 0.266 4.226 3.960 0.000 0.000 0.232 6 G C 0.708 175.648 174.900 0.067 0.000 1.339 6 G CA -0.403 44.740 45.100 0.072 0.000 1.033 6 G HN 0.443 nan 8.290 nan 0.000 0.567 7 T N 0.637 115.219 114.554 0.045 0.000 2.685 7 T HA -0.133 4.217 4.350 0.000 0.000 0.268 7 T C 1.416 176.143 174.700 0.044 0.000 1.034 7 T CA 2.049 64.176 62.100 0.045 0.000 1.149 7 T CB -0.155 68.741 68.868 0.046 0.000 0.860 7 T HN 0.386 nan 8.240 nan 0.000 0.449 8 D N -0.086 120.340 120.400 0.043 0.000 2.367 8 D HA 0.261 4.901 4.640 0.000 0.000 0.207 8 D C 1.083 177.409 176.300 0.043 0.000 1.034 8 D CA 0.508 54.534 54.000 0.044 0.000 0.861 8 D CB -0.006 40.818 40.800 0.040 0.000 0.943 8 D HN 0.477 nan 8.370 nan 0.000 0.515 9 G N 2.068 110.909 108.800 0.069 0.000 2.587 9 G HA2 -0.254 3.706 3.960 0.000 0.000 0.274 9 G HA3 -0.254 3.706 3.960 0.000 0.000 0.274 9 G C 0.323 175.216 174.900 -0.011 0.000 1.046 9 G CA -0.149 45.036 45.100 0.141 0.000 1.308 9 G HN 0.364 nan 8.290 nan 0.000 0.529 10 I N -0.779 119.712 120.570 -0.132 0.000 7.505 10 I HA -0.206 3.964 4.170 0.000 0.000 0.126 10 I C 0.302 176.359 176.117 -0.099 0.000 1.838 10 I CA 1.529 62.717 61.300 -0.187 0.000 2.047 10 I CB -0.637 37.197 38.000 -0.276 0.000 3.658 10 I HN 0.971 nan 8.210 nan 0.000 0.172 11 R N 3.401 123.845 120.500 -0.093 0.000 2.604 11 R HA 0.750 5.090 4.340 0.000 0.000 0.261 11 R C -0.499 175.751 176.300 -0.083 0.000 1.080 11 R CA 0.005 56.062 56.100 -0.072 0.000 0.917 11 R CB 2.233 32.507 30.300 -0.043 0.000 1.252 11 R HN 0.688 nan 8.270 nan 0.000 0.456 12 G N 1.652 110.401 108.800 -0.085 0.000 2.322 12 G HA2 0.095 4.055 3.960 0.000 0.000 0.295 12 G HA3 0.095 4.055 3.960 0.000 0.000 0.295 12 G C -1.684 173.166 174.900 -0.083 0.000 1.369 12 G CA -0.912 44.136 45.100 -0.086 0.000 0.821 12 G HN 0.563 nan 8.290 nan 0.000 0.536 13 E N -0.405 119.747 120.200 -0.080 0.000 2.414 13 E HA 0.343 4.693 4.350 0.000 0.000 0.263 13 E C 0.360 176.928 176.600 -0.053 0.000 1.000 13 E CA -0.348 56.005 56.400 -0.078 0.000 0.914 13 E CB 0.870 30.525 29.700 -0.075 0.000 0.948 13 E HN 0.300 nan 8.360 nan 0.000 0.444 14 V N 4.767 124.660 119.914 -0.036 0.000 2.529 14 V HA 0.148 4.268 4.120 0.000 0.000 0.292 14 V C 1.135 177.251 176.094 0.038 0.000 1.028 14 V CA 1.175 63.491 62.300 0.025 0.000 1.074 14 V CB -0.097 31.771 31.823 0.076 0.000 0.958 14 V HN 1.053 nan 8.190 nan 0.000 0.481 15 A N 5.125 127.978 122.820 0.055 0.000 1.347 15 A HA -0.289 4.031 4.320 0.000 0.000 0.220 15 A C 1.468 179.053 177.584 0.001 0.000 0.455 15 A CA 1.347 53.405 52.037 0.035 0.000 1.100 15 A CB -1.771 17.244 19.000 0.025 0.000 1.467 15 A HN 0.916 nan 8.150 nan 0.000 0.721 16 N N 0.776 119.469 118.700 -0.012 0.000 2.581 16 N HA 0.352 5.092 4.740 0.000 0.000 0.230 16 N C 0.080 175.568 175.510 -0.037 0.000 1.310 16 N CA 1.570 54.606 53.050 -0.024 0.000 0.886 16 N CB -0.312 38.158 38.487 -0.028 0.000 1.205 16 N HN 1.016 nan 8.380 nan 0.000 0.488 17 S N -2.619 113.054 115.700 -0.045 0.000 2.873 17 S HA 0.168 4.638 4.470 0.000 0.000 0.303 17 S C 0.742 175.279 174.600 -0.106 0.000 1.222 17 S CA -0.040 58.116 58.200 -0.073 0.000 0.923 17 S CB 0.401 63.550 63.200 -0.086 0.000 1.286 17 S HN 0.122 nan 8.310 nan 0.000 0.571 18 T N 0.663 115.106 114.554 -0.184 0.000 3.160 18 T HA 0.310 4.660 4.350 0.000 0.000 0.257 18 T C 0.475 174.907 174.700 -0.446 0.000 1.147 18 T CA 0.375 62.260 62.100 -0.358 0.000 1.064 18 T CB -0.735 67.837 68.868 -0.493 0.000 0.949 18 T HN 0.400 nan 8.240 nan 0.000 0.526 19 I N 3.688 124.133 120.570 -0.209 0.000 2.243 19 I HA 0.247 4.417 4.170 0.000 0.000 0.289 19 I C 0.574 176.714 176.117 0.038 0.000 1.140 19 I CA -0.585 60.668 61.300 -0.079 0.000 1.289 19 I CB 0.094 38.052 38.000 -0.069 0.000 1.498 19 I HN 0.300 nan 8.210 nan 0.000 0.561 20 T N -0.266 114.348 114.554 0.100 0.000 2.927 20 T HA 0.344 4.694 4.350 0.000 0.000 0.286 20 T C 1.327 176.149 174.700 0.202 0.000 1.040 20 T CA -0.621 61.566 62.100 0.145 0.000 1.010 20 T CB 1.922 70.851 68.868 0.102 0.000 1.177 20 T HN 0.123 nan 8.240 nan 0.000 0.546 21 V N -0.909 119.127 119.914 0.204 0.000 2.427 21 V HA -0.030 4.090 4.120 0.000 0.000 0.248 21 V C 2.191 178.354 176.094 0.115 0.000 1.051 21 V CA 1.574 63.992 62.300 0.197 0.000 1.048 21 V CB -1.433 30.493 31.823 0.171 0.000 0.666 21 V HN 0.841 nan 8.190 nan 0.000 0.456 22 E N 0.866 121.122 120.200 0.094 0.000 2.047 22 E HA -0.096 4.254 4.350 0.000 0.000 0.191 22 E C 1.831 178.471 176.600 0.065 0.000 0.987 22 E CA 1.730 58.165 56.400 0.059 0.000 0.799 22 E CB -0.597 29.132 29.700 0.049 0.000 0.752 22 E HN 0.683 nan 8.360 nan 0.000 0.449 23 F N 1.568 121.498 119.950 -0.033 0.000 2.102 23 F HA -0.227 4.300 4.527 0.000 0.000 0.298 23 F C 2.059 177.805 175.800 -0.090 0.000 1.105 23 F CA 1.797 59.745 58.000 -0.088 0.000 1.239 23 F CB -0.537 38.392 39.000 -0.118 0.000 0.991 23 F HN -0.082 nan 8.300 nan 0.000 0.474 24 T N 0.026 114.591 114.554 0.019 0.000 2.833 24 T HA -0.269 4.081 4.350 0.000 0.000 0.269 24 T C 1.860 176.464 174.700 -0.161 0.000 1.054 24 T CA 1.633 63.679 62.100 -0.090 0.000 1.135 24 T CB -0.400 68.487 68.868 0.031 0.000 0.869 24 T HN 0.470 nan 8.240 nan 0.000 0.466 25 Q N 0.444 120.197 119.800 -0.079 0.000 2.079 25 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 25 Q C 2.273 178.269 176.000 -0.007 0.000 0.974 25 Q CA 1.237 57.028 55.803 -0.020 0.000 0.840 25 Q CB -0.011 28.741 28.738 0.024 0.000 0.898 25 Q HN 0.168 nan 8.270 nan 0.000 0.430 26 K N 0.328 120.669 120.400 -0.098 0.000 2.155 26 K HA -0.120 4.200 4.320 0.000 0.000 0.203 26 K C 1.822 178.237 176.600 -0.309 0.000 1.052 26 K CA 0.702 56.913 56.287 -0.127 0.000 0.948 26 K CB -0.394 32.009 32.500 -0.161 0.000 0.728 26 K HN 0.250 nan 8.250 nan 0.000 0.448 27 L N -0.092 120.840 121.223 -0.484 0.000 2.027 27 L HA 0.075 4.416 4.340 0.000 0.000 0.206 27 L C 2.026 178.776 176.870 -0.199 0.000 1.074 27 L CA 2.376 56.959 54.840 -0.428 0.000 0.745 27 L CB -1.230 40.489 42.059 -0.566 0.000 0.898 27 L HN 0.224 nan 8.230 nan 0.000 0.433 28 G N -0.555 108.119 108.800 -0.210 0.000 2.491 28 G HA2 -0.430 3.530 3.960 0.000 0.000 0.218 28 G HA3 -0.430 3.530 3.960 0.000 0.000 0.218 28 G C 1.491 176.286 174.900 -0.175 0.000 1.180 28 G CA 1.107 46.075 45.100 -0.221 0.000 0.774 28 G HN 0.538 nan 8.290 nan 0.000 0.562 29 N N 0.953 119.510 118.700 -0.239 0.000 2.058 29 N HA -0.030 4.710 4.740 0.000 0.000 0.191 29 N C 2.491 177.833 175.510 -0.280 0.000 1.037 29 N CA 1.921 54.745 53.050 -0.376 0.000 0.848 29 N CB -0.477 37.510 38.487 -0.833 0.000 1.021 29 N HN 0.279 nan 8.380 nan 0.000 0.422 30 A N 0.064 122.742 122.820 -0.236 0.000 1.896 30 A HA -0.206 4.114 4.320 0.000 0.000 0.220 30 A C 2.413 179.959 177.584 -0.063 0.000 1.206 30 A CA 2.265 54.215 52.037 -0.145 0.000 0.647 30 A CB -1.244 17.683 19.000 -0.123 0.000 0.828 30 A HN 0.212 nan 8.150 nan 0.000 0.455 31 V N -0.228 119.689 119.914 0.004 0.000 2.427 31 V HA -0.152 3.968 4.120 0.000 0.000 0.248 31 V C 2.792 178.925 176.094 0.064 0.000 1.051 31 V CA 1.824 64.177 62.300 0.088 0.000 1.048 31 V CB -1.531 30.451 31.823 0.264 0.000 0.666 31 V HN 0.666 nan 8.190 nan 0.000 0.456 32 G N -0.098 108.711 108.800 0.016 0.000 2.446 32 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 32 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 32 G C 1.828 176.705 174.900 -0.039 0.000 1.168 32 G CA 1.278 46.373 45.100 -0.010 0.000 0.771 32 G HN 0.527 nan 8.290 nan 0.000 0.551 33 S N 0.499 116.147 115.700 -0.087 0.000 2.383 33 S HA -0.040 4.431 4.470 0.000 0.000 0.229 33 S C 2.284 176.843 174.600 -0.068 0.000 1.030 33 S CA 0.931 59.078 58.200 -0.089 0.000 1.002 33 S CB -0.256 62.876 63.200 -0.114 0.000 0.829 33 S HN 0.302 nan 8.310 nan 0.000 0.467 34 L N 0.692 121.885 121.223 -0.050 0.000 2.093 34 L HA -0.059 4.281 4.340 0.000 0.000 0.208 34 L C 2.188 178.999 176.870 -0.099 0.000 1.085 34 L CA 1.007 55.811 54.840 -0.061 0.000 0.755 34 L CB -0.465 41.582 42.059 -0.020 0.000 0.904 34 L HN 0.298 nan 8.230 nan 0.000 0.435 35 I N -0.106 120.451 120.570 -0.022 0.000 2.179 35 I HA -0.307 3.864 4.170 0.000 0.000 0.242 35 I C 2.218 178.297 176.117 -0.064 0.000 1.088 35 I CA 1.145 62.454 61.300 0.015 0.000 1.357 35 I CB -0.399 37.678 38.000 0.129 0.000 1.051 35 I HN 0.353 nan 8.210 nan 0.000 0.409 36 N N 0.567 119.239 118.700 -0.047 0.000 2.120 36 N HA -0.265 4.475 4.740 0.000 0.000 0.188 36 N C 1.783 177.235 175.510 -0.098 0.000 1.024 36 N CA 1.281 54.298 53.050 -0.055 0.000 0.852 36 N CB -0.514 37.945 38.487 -0.047 0.000 1.003 36 N HN 0.488 nan 8.380 nan 0.000 0.424 37 Q N 1.012 120.741 119.800 -0.119 0.000 2.124 37 Q HA -0.080 4.261 4.340 0.000 0.000 0.202 37 Q C 0.950 176.832 176.000 -0.196 0.000 0.977 37 Q CA 1.396 57.121 55.803 -0.130 0.000 0.850 37 Q CB 0.078 28.749 28.738 -0.113 0.000 0.901 37 Q HN 0.249 nan 8.270 nan 0.000 0.429 38 K N 0.165 120.357 120.400 -0.347 0.000 2.444 38 K HA 0.015 4.335 4.320 0.000 0.000 0.193 38 K C 0.220 176.532 176.600 -0.479 0.000 1.024 38 K CA 0.281 56.224 56.287 -0.573 0.000 1.077 38 K CB 0.302 32.066 32.500 -1.226 0.000 0.833 38 K HN 0.193 nan 8.250 nan 0.000 0.517 39 N N 0.452 119.002 118.700 -0.250 0.000 2.754 39 N HA -0.202 4.538 4.740 0.000 0.000 0.248 39 N C -1.216 174.335 175.510 0.069 0.000 1.093 39 N CA 0.604 53.611 53.050 -0.072 0.000 0.699 39 N CB -1.197 37.268 38.487 -0.037 0.000 1.016 39 N HN 0.127 nan 8.380 nan 0.000 0.552 40 Y N -0.146 120.165 120.300 0.017 0.000 2.289 40 Y HA 0.452 5.002 4.550 0.000 0.000 0.332 40 Y C -1.315 174.611 175.900 0.044 0.000 1.324 40 Y CA -2.186 55.931 58.100 0.028 0.000 1.478 40 Y CB -0.612 37.865 38.460 0.029 0.000 1.378 40 Y HN 0.051 nan 8.280 nan 0.000 0.558 41 P HA 0.067 nan 4.420 nan 0.000 0.267 41 P C -0.748 176.676 177.300 0.206 0.000 1.205 41 P CA -0.007 63.198 63.100 0.175 0.000 0.765 41 P CB 0.290 32.088 31.700 0.164 0.000 0.828 42 K N 3.069 123.574 120.400 0.175 0.000 3.000 42 K HA 0.214 4.534 4.320 0.000 0.000 0.265 42 K C -0.530 176.230 176.600 0.267 0.000 1.260 42 K CA 0.112 56.504 56.287 0.174 0.000 1.209 42 K CB -0.709 31.859 32.500 0.114 0.000 1.484 42 K HN 0.408 nan 8.250 nan 0.000 0.283 43 F N 0.585 120.578 119.950 0.072 0.000 2.623 43 F HA 0.282 4.809 4.527 0.000 0.000 0.323 43 F C -1.284 174.568 175.800 0.086 0.000 1.158 43 F CA -1.180 56.857 58.000 0.062 0.000 1.030 43 F CB 1.230 40.251 39.000 0.034 0.000 1.280 43 F HN -0.097 nan 8.300 nan 0.000 0.474 44 V N 4.323 123.961 119.914 -0.460 0.000 3.007 44 V HA 0.710 4.830 4.120 0.000 0.000 0.311 44 V C -1.296 174.519 176.094 -0.465 0.000 1.120 44 V CA -0.874 61.229 62.300 -0.328 0.000 0.980 44 V CB 2.100 33.990 31.823 0.112 0.000 1.033 44 V HN 0.631 nan 8.190 nan 0.000 0.429 45 I N 2.921 123.348 120.570 -0.239 0.000 2.392 45 I HA 0.653 4.823 4.170 0.000 0.000 0.295 45 I C -0.213 175.925 176.117 0.035 0.000 0.985 45 I CA -0.569 60.639 61.300 -0.153 0.000 1.221 45 I CB 1.541 39.484 38.000 -0.096 0.000 1.366 45 I HN 0.524 nan 8.210 nan 0.000 0.467 46 V N 4.447 124.368 119.914 0.012 0.000 2.656 46 V HA 0.919 5.039 4.120 0.000 0.000 0.307 46 V C 0.269 176.381 176.094 0.030 0.000 1.051 46 V CA -0.414 61.919 62.300 0.056 0.000 0.893 46 V CB 2.068 33.890 31.823 -0.003 0.000 0.999 46 V HN 1.001 nan 8.190 nan 0.000 0.426 47 G N 3.187 112.015 108.800 0.047 0.000 2.682 47 G HA2 0.787 4.747 3.960 0.000 0.000 0.290 47 G HA3 0.787 4.747 3.960 0.000 0.000 0.290 47 G C -1.659 173.252 174.900 0.019 0.000 1.425 47 G CA -0.547 44.569 45.100 0.026 0.000 0.807 47 G HN 0.814 nan 8.290 nan 0.000 0.482 48 Q N -0.856 118.949 119.800 0.008 0.000 2.534 48 Q HA 0.574 4.914 4.340 0.000 0.000 0.290 48 Q C -1.366 174.642 176.000 0.013 0.000 0.991 48 Q CA -1.015 54.787 55.803 -0.001 0.000 0.783 48 Q CB 1.878 30.593 28.738 -0.038 0.000 1.470 48 Q HN 0.572 nan 8.270 nan 0.000 0.406 49 D N -0.097 120.312 120.400 0.015 0.000 2.469 49 D HA 0.147 4.787 4.640 0.000 0.000 0.278 49 D C 0.920 177.240 176.300 0.034 0.000 1.231 49 D CA 0.249 54.266 54.000 0.029 0.000 1.075 49 D CB 0.076 40.897 40.800 0.035 0.000 1.121 49 D HN 0.733 nan 8.370 nan 0.000 0.571 50 T N -4.086 110.499 114.554 0.051 0.000 3.113 50 T HA 0.098 4.448 4.350 0.000 0.000 0.256 50 T C 0.772 175.508 174.700 0.061 0.000 1.131 50 T CA -0.307 61.831 62.100 0.063 0.000 1.074 50 T CB -0.389 68.528 68.868 0.081 0.000 0.944 50 T HN 0.258 nan 8.240 nan 0.000 0.516 51 R N 2.324 122.857 120.500 0.054 0.000 2.583 51 R HA 0.157 4.497 4.340 0.000 0.000 0.274 51 R C 1.753 178.084 176.300 0.051 0.000 0.998 51 R CA 0.393 56.531 56.100 0.063 0.000 1.081 51 R CB 0.373 30.695 30.300 0.038 0.000 0.940 51 R HN 0.461 nan 8.270 nan 0.000 0.413 52 S N 0.381 116.133 115.700 0.087 0.000 2.447 52 S HA -0.156 4.314 4.470 0.000 0.000 0.233 52 S C 1.671 176.336 174.600 0.107 0.000 1.006 52 S CA 0.994 59.255 58.200 0.102 0.000 0.957 52 S CB -0.054 63.222 63.200 0.125 0.000 0.773 52 S HN 0.696 nan 8.310 nan 0.000 0.507 53 S N 0.881 116.616 115.700 0.057 0.000 2.561 53 S HA 0.242 4.712 4.470 0.000 0.000 0.225 53 S C 1.808 176.127 174.600 -0.469 0.000 0.977 53 S CA 0.296 58.438 58.200 -0.097 0.000 0.926 53 S CB -0.665 62.513 63.200 -0.036 0.000 0.769 53 S HN 0.585 nan 8.310 nan 0.000 0.533 54 G N 1.799 110.463 108.800 -0.226 0.000 2.403 54 G HA2 0.146 4.106 3.960 0.000 0.000 0.216 54 G HA3 0.146 4.106 3.960 0.000 0.000 0.216 54 G C 1.349 176.085 174.900 -0.273 0.000 1.154 54 G CA 0.412 45.367 45.100 -0.242 0.000 0.784 54 G HN 0.592 nan 8.290 nan 0.000 0.538 55 G N 1.364 110.079 108.800 -0.141 0.000 2.514 55 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 55 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 55 G C 1.681 176.590 174.900 0.016 0.000 1.198 55 G CA 1.368 46.439 45.100 -0.049 0.000 0.780 55 G HN 0.598 nan 8.290 nan 0.000 0.565 56 F N 0.614 120.636 119.950 0.121 0.000 2.259 56 F HA 0.248 4.775 4.527 0.000 0.000 0.298 56 F C 2.193 178.036 175.800 0.071 0.000 1.088 56 F CA 0.574 58.670 58.000 0.160 0.000 1.358 56 F CB -0.550 38.513 39.000 0.105 0.000 1.040 56 F HN 0.068 nan 8.300 nan 0.000 0.505 57 L N 0.594 121.480 121.223 -0.563 0.000 2.093 57 L HA -0.132 4.208 4.340 0.000 0.000 0.208 57 L C 2.795 179.544 176.870 -0.201 0.000 1.085 57 L CA 1.648 56.279 54.840 -0.348 0.000 0.755 57 L CB -0.670 41.089 42.059 -0.499 0.000 0.904 57 L HN 0.222 nan 8.230 nan 0.000 0.435 58 K N 0.266 120.487 120.400 -0.298 0.000 2.026 58 K HA -0.197 4.123 4.320 0.000 0.000 0.208 58 K C 2.091 178.491 176.600 -0.334 0.000 1.048 58 K CA 1.713 57.782 56.287 -0.365 0.000 0.929 58 K CB -0.161 32.014 32.500 -0.541 0.000 0.713 58 K HN 0.042 nan 8.250 nan 0.000 0.439 59 F N 0.944 120.859 119.950 -0.058 0.000 2.234 59 F HA -0.040 4.487 4.527 0.000 0.000 0.299 59 F C 2.415 178.182 175.800 -0.054 0.000 1.087 59 F CA 0.916 58.871 58.000 -0.076 0.000 1.340 59 F CB -0.776 38.182 39.000 -0.070 0.000 1.031 59 F HN 0.148 nan 8.300 nan 0.000 0.500 60 A N 0.084 122.979 122.820 0.126 0.000 1.877 60 A HA -0.164 4.156 4.320 0.000 0.000 0.216 60 A C 2.183 179.761 177.584 -0.010 0.000 1.186 60 A CA 1.609 53.689 52.037 0.071 0.000 0.620 60 A CB -1.123 17.933 19.000 0.094 0.000 0.822 60 A HN 0.347 nan 8.150 nan 0.000 0.443 61 L N -0.214 120.958 121.223 -0.085 0.000 2.017 61 L HA -0.115 4.225 4.340 0.000 0.000 0.208 61 L C 2.399 179.161 176.870 -0.181 0.000 1.073 61 L CA 1.854 56.582 54.840 -0.185 0.000 0.745 61 L CB -0.367 41.513 42.059 -0.299 0.000 0.894 61 L HN 0.152 nan 8.230 nan 0.000 0.432 62 V N -0.232 119.606 119.914 -0.126 0.000 2.407 62 V HA -0.275 3.845 4.120 0.000 0.000 0.248 62 V C 2.764 178.858 176.094 -0.001 0.000 1.055 62 V CA 1.732 63.999 62.300 -0.055 0.000 1.049 62 V CB -0.829 31.015 31.823 0.034 0.000 0.662 62 V HN 0.777 nan 8.190 nan 0.000 0.455 63 S N 0.798 116.510 115.700 0.020 0.000 2.382 63 S HA -0.120 4.350 4.470 0.000 0.000 0.228 63 S C 2.065 176.701 174.600 0.061 0.000 1.027 63 S CA 1.494 59.715 58.200 0.035 0.000 0.991 63 S CB -0.855 62.362 63.200 0.029 0.000 0.823 63 S HN 0.544 nan 8.310 nan 0.000 0.469 64 G N 1.543 110.370 108.800 0.045 0.000 2.403 64 G HA2 0.074 4.034 3.960 0.000 0.000 0.216 64 G HA3 0.074 4.034 3.960 0.000 0.000 0.216 64 G C 1.450 176.297 174.900 -0.088 0.000 1.154 64 G CA 0.703 45.830 45.100 0.045 0.000 0.784 64 G HN 0.492 nan 8.290 nan 0.000 0.538 65 L N 0.400 121.569 121.223 -0.089 0.000 2.005 65 L HA -0.043 4.297 4.340 0.000 0.000 0.207 65 L C 2.781 179.654 176.870 0.005 0.000 1.072 65 L CA 0.898 55.691 54.840 -0.077 0.000 0.744 65 L CB -0.493 41.496 42.059 -0.116 0.000 0.895 65 L HN 0.079 nan 8.230 nan 0.000 0.433 66 N N 0.589 119.319 118.700 0.050 0.000 2.037 66 N HA -0.234 4.506 4.740 0.000 0.000 0.196 66 N C 1.831 177.453 175.510 0.188 0.000 1.034 66 N CA 1.780 54.904 53.050 0.124 0.000 0.861 66 N CB -0.595 37.962 38.487 0.117 0.000 1.039 66 N HN 0.351 nan 8.380 nan 0.000 0.427 67 A N 0.608 123.506 122.820 0.130 0.000 1.948 67 A HA -0.070 4.250 4.320 0.000 0.000 0.220 67 A C 2.223 179.922 177.584 0.191 0.000 1.177 67 A CA 2.147 54.295 52.037 0.186 0.000 0.636 67 A CB -0.860 18.195 19.000 0.091 0.000 0.815 67 A HN 0.367 nan 8.150 nan 0.000 0.449 68 A N -2.311 120.508 122.820 -0.001 0.000 2.167 68 A HA 0.391 4.711 4.320 0.000 0.000 0.214 68 A C 1.799 179.388 177.584 0.008 0.000 1.151 68 A CA 1.389 53.389 52.037 -0.061 0.000 0.735 68 A CB -0.692 18.226 19.000 -0.136 0.000 0.802 68 A HN 1.947 nan 8.150 nan 0.000 0.467 69 G N -1.415 107.434 108.800 0.082 0.000 2.154 69 G HA2 -0.113 3.847 3.960 0.000 0.000 0.186 69 G HA3 -0.113 3.847 3.960 0.000 0.000 0.186 69 G C -0.207 174.741 174.900 0.080 0.000 1.000 69 G CA -0.038 45.097 45.100 0.058 0.000 0.664 69 G HN 0.281 nan 8.290 nan 0.000 0.513 70 I N 1.702 122.328 120.570 0.092 0.000 2.336 70 I HA 0.404 4.575 4.170 0.000 0.000 0.292 70 I C -0.139 176.059 176.117 0.136 0.000 0.991 70 I CA -1.270 60.095 61.300 0.107 0.000 1.227 70 I CB 1.063 39.112 38.000 0.082 0.000 1.366 70 I HN -0.065 nan 8.210 nan 0.000 0.466 71 D N 4.973 125.486 120.400 0.187 0.000 2.339 71 D HA 0.370 5.010 4.640 0.000 0.000 0.245 71 D C -0.284 176.121 176.300 0.175 0.000 1.115 71 D CA 0.002 54.139 54.000 0.228 0.000 0.917 71 D CB 2.027 43.021 40.800 0.323 0.000 1.192 71 D HN 0.110 nan 8.370 nan 0.000 0.428 72 V N 2.296 122.294 119.914 0.140 0.000 2.525 72 V HA 0.213 4.333 4.120 0.000 0.000 0.299 72 V C -0.620 175.451 176.094 -0.040 0.000 1.034 72 V CA -0.852 61.460 62.300 0.019 0.000 0.863 72 V CB 1.939 33.819 31.823 0.094 0.000 0.999 72 V HN 0.281 nan 8.190 nan 0.000 0.423 73 L N 4.453 125.595 121.223 -0.136 0.000 2.265 73 L HA 0.641 4.981 4.340 0.000 0.000 0.289 73 L C -0.473 176.314 176.870 -0.137 0.000 1.033 73 L CA 0.191 54.972 54.840 -0.098 0.000 0.814 73 L CB 1.283 43.356 42.059 0.024 0.000 1.203 73 L HN 0.656 nan 8.230 nan 0.000 0.423 74 D N 4.097 124.375 120.400 -0.203 0.000 2.280 74 D HA 0.259 4.899 4.640 0.000 0.000 0.236 74 D C 0.540 176.808 176.300 -0.054 0.000 1.082 74 D CA -0.125 53.801 54.000 -0.124 0.000 0.834 74 D CB 1.112 41.811 40.800 -0.167 0.000 1.100 74 D HN 0.596 nan 8.370 nan 0.000 0.486 75 L N 2.987 124.205 121.223 -0.008 0.000 2.592 75 L HA 0.323 4.663 4.340 0.000 0.000 0.227 75 L C 1.665 178.552 176.870 0.029 0.000 1.127 75 L CA 0.048 54.900 54.840 0.020 0.000 0.884 75 L CB -0.671 41.406 42.059 0.031 0.000 1.065 75 L HN 0.666 nan 8.230 nan 0.000 0.457 76 G N 0.575 109.392 108.800 0.029 0.000 2.550 76 G HA2 -0.295 3.665 3.960 0.000 0.000 0.277 76 G HA3 -0.295 3.665 3.960 0.000 0.000 0.277 76 G C -0.090 174.829 174.900 0.032 0.000 1.190 76 G CA -0.277 44.848 45.100 0.041 0.000 0.971 76 G HN -0.060 nan 8.290 nan 0.000 0.559 77 V N 1.772 121.713 119.914 0.045 0.000 2.372 77 V HA 0.509 4.629 4.120 0.000 0.000 0.261 77 V C 0.825 176.943 176.094 0.041 0.000 1.055 77 V CA 0.518 62.845 62.300 0.046 0.000 0.930 77 V CB -0.027 31.837 31.823 0.069 0.000 1.031 77 V HN 1.668 nan 8.190 nan 0.000 0.479 78 V N 3.707 123.632 119.914 0.018 0.000 3.120 78 V HA 0.690 4.810 4.120 0.000 0.000 0.303 78 V C -3.010 173.063 176.094 -0.035 0.000 1.238 78 V CA -2.782 59.510 62.300 -0.013 0.000 1.008 78 V CB 2.198 33.998 31.823 -0.038 0.000 1.064 78 V HN 0.495 nan 8.190 nan 0.000 0.434 79 P HA 0.221 nan 4.420 nan 0.000 0.268 79 P C 1.033 178.284 177.300 -0.081 0.000 1.208 79 P CA 0.379 63.430 63.100 -0.082 0.000 0.777 79 P CB 0.505 32.124 31.700 -0.136 0.000 0.875 80 T N 3.450 117.997 114.554 -0.011 0.000 2.665 80 T HA -0.111 4.239 4.350 0.000 0.000 0.268 80 T C -0.762 173.898 174.700 -0.067 0.000 1.035 80 T CA 2.243 64.374 62.100 0.050 0.000 1.151 80 T CB -1.755 67.208 68.868 0.158 0.000 0.862 80 T HN 0.583 nan 8.240 nan 0.000 0.438 81 P HA -0.018 nan 4.420 nan 0.000 0.219 81 P C 1.556 178.711 177.300 -0.243 0.000 1.146 81 P CA 0.783 63.787 63.100 -0.160 0.000 0.808 81 P CB -0.277 31.400 31.700 -0.039 0.000 0.779 82 V N 0.139 119.828 119.914 -0.375 0.000 2.307 82 V HA -0.179 3.941 4.120 0.000 0.000 0.245 82 V C 2.820 178.841 176.094 -0.123 0.000 1.045 82 V CA 1.582 63.635 62.300 -0.411 0.000 1.024 82 V CB -1.260 30.267 31.823 -0.492 0.000 0.651 82 V HN -0.051 nan 8.190 nan 0.000 0.449 83 V N 0.549 120.388 119.914 -0.125 0.000 2.332 83 V HA -0.297 3.823 4.120 0.000 0.000 0.248 83 V C 2.712 178.685 176.094 -0.202 0.000 1.055 83 V CA 2.182 64.432 62.300 -0.084 0.000 1.038 83 V CB -1.158 30.669 31.823 0.006 0.000 0.651 83 V HN 0.568 nan 8.190 nan 0.000 0.450 84 A N -0.664 121.887 122.820 -0.448 0.000 1.930 84 A HA -0.066 4.254 4.320 0.000 0.000 0.217 84 A C 1.318 178.695 177.584 -0.345 0.000 1.175 84 A CA 0.744 52.391 52.037 -0.649 0.000 0.627 84 A CB -0.469 17.895 19.000 -1.060 0.000 0.815 84 A HN 0.472 nan 8.150 nan 0.000 0.443 88 V N 2.501 122.234 119.914 -0.302 0.000 2.379 88 V HA -0.038 4.082 4.120 0.000 0.000 0.245 88 V C 2.491 178.367 176.094 -0.364 0.000 1.044 88 V CA 2.211 64.313 62.300 -0.331 0.000 1.036 88 V CB -0.452 31.126 31.823 -0.408 0.000 0.664 88 V HN 0.382 nan 8.190 nan 0.000 0.453 89 K N -0.410 119.658 120.400 -0.554 0.000 1.985 89 K HA -0.134 4.186 4.320 0.000 0.000 0.210 89 K C 0.884 177.234 176.600 -0.417 0.000 1.047 89 K CA 1.179 57.090 56.287 -0.627 0.000 0.932 89 K CB -0.153 31.733 32.500 -1.024 0.000 0.716 89 K HN 0.591 nan 8.250 nan 0.000 0.439 90 H N -0.586 118.396 119.070 -0.145 0.000 2.544 90 H HA 0.179 4.735 4.556 0.000 0.000 0.365 90 H C -0.158 175.174 175.328 0.008 0.000 1.268 90 H CA -0.457 55.580 56.048 -0.019 0.000 1.400 90 H CB 0.818 30.645 29.762 0.109 0.000 1.538 90 H HN 0.013 nan 8.280 nan 0.000 0.597 91 R N 1.141 121.766 120.500 0.207 0.000 4.390 91 R HA 0.332 4.673 4.340 0.000 0.000 0.229 91 R C -0.624 175.814 176.300 0.229 0.000 1.674 91 R CA -0.442 55.732 56.100 0.123 0.000 1.526 91 R CB 0.214 30.547 30.300 0.055 0.000 1.418 91 R HN 0.473 nan 8.270 nan 0.000 0.790 92 A N 0.114 123.066 122.820 0.219 0.000 2.279 92 A HA 0.582 4.902 4.320 0.000 0.000 0.303 92 A C 0.991 178.591 177.584 0.028 0.000 1.108 92 A CA -0.291 51.846 52.037 0.167 0.000 0.830 92 A CB 0.983 19.955 19.000 -0.046 0.000 1.106 92 A HN 0.528 nan 8.150 nan 0.000 0.493 93 A N 0.347 123.185 122.820 0.031 0.000 2.081 93 A HA 0.586 4.906 4.320 0.000 0.000 0.214 93 A C 0.989 178.549 177.584 -0.039 0.000 1.158 93 A CA 1.437 53.463 52.037 -0.018 0.000 0.724 93 A CB -0.288 18.795 19.000 0.139 0.000 0.826 93 A HN 2.232 nan 8.150 nan 0.000 0.463 94 A N -2.213 120.587 122.820 -0.032 0.000 2.586 94 A HA 0.638 4.958 4.320 0.000 0.000 0.290 94 A C -0.275 177.258 177.584 -0.084 0.000 1.086 94 A CA -0.033 51.950 52.037 -0.090 0.000 0.665 94 A CB 0.279 19.180 19.000 -0.165 0.000 1.279 94 A HN 1.187 nan 8.150 nan 0.000 0.423 95 G N -0.436 108.291 108.800 -0.121 0.000 2.617 95 G HA2 0.657 4.617 3.960 0.000 0.000 0.306 95 G HA3 0.657 4.617 3.960 0.000 0.000 0.306 95 G C -1.400 173.456 174.900 -0.073 0.000 1.360 95 G CA -0.400 44.708 45.100 0.013 0.000 0.983 95 G HN 0.460 nan 8.290 nan 0.000 0.496 96 F N 0.983 120.976 119.950 0.072 0.000 2.508 96 F HA 0.606 5.133 4.527 0.000 0.000 0.325 96 F C 0.080 175.915 175.800 0.058 0.000 1.090 96 F CA -0.913 57.113 58.000 0.044 0.000 0.945 96 F CB 2.862 41.855 39.000 -0.011 0.000 1.156 96 F HN 0.235 nan 8.300 nan 0.000 0.463 97 V N 4.701 124.747 119.914 0.220 0.000 2.444 97 V HA 0.344 4.464 4.120 0.000 0.000 0.294 97 V C -0.300 175.847 176.094 0.089 0.000 1.022 97 V CA -0.770 61.618 62.300 0.147 0.000 0.850 97 V CB 1.678 33.600 31.823 0.165 0.000 0.992 97 V HN 0.432 nan 8.190 nan 0.000 0.426 98 I N 4.095 124.689 120.570 0.039 0.000 2.278 98 I HA 0.493 4.664 4.170 0.000 0.000 0.296 98 I C 0.356 176.466 176.117 -0.012 0.000 1.121 98 I CA 0.654 61.946 61.300 -0.014 0.000 1.267 98 I CB 0.110 38.061 38.000 -0.082 0.000 1.447 98 I HN 0.770 nan 8.210 nan 0.000 0.509 99 T N 4.211 118.764 114.554 -0.001 0.000 2.886 99 T HA 0.766 5.116 4.350 0.000 0.000 0.330 99 T C -1.065 173.637 174.700 0.003 0.000 1.488 99 T CA -0.300 61.805 62.100 0.008 0.000 1.054 99 T CB 1.790 70.681 68.868 0.038 0.000 1.348 99 T HN 0.653 nan 8.240 nan 0.000 0.489 103 N N 2.991 121.431 118.700 -0.433 0.000 2.374 103 N HA 0.032 4.772 4.740 0.000 0.000 0.241 103 N C 0.332 175.770 175.510 -0.120 0.000 1.262 103 N CA 0.110 52.953 53.050 -0.346 0.000 0.880 103 N CB 0.916 39.255 38.487 -0.248 0.000 1.105 103 N HN 0.374 nan 8.380 nan 0.000 0.438 104 K N 0.691 121.039 120.400 -0.088 0.000 2.542 104 K HA -0.124 4.196 4.320 0.000 0.000 0.276 104 K C 1.033 177.621 176.600 -0.020 0.000 0.963 104 K CA 0.124 56.408 56.287 -0.004 0.000 0.975 104 K CB 0.159 32.623 32.500 -0.059 0.000 0.901 104 K HN 0.581 nan 8.250 nan 0.000 0.506 105 F N 1.111 121.058 119.950 -0.005 0.000 2.373 105 F HA -0.163 4.364 4.527 0.000 0.000 0.300 105 F C 1.666 177.467 175.800 0.002 0.000 1.080 105 F CA 1.141 59.143 58.000 0.003 0.000 1.417 105 F CB -0.862 38.146 39.000 0.014 0.000 1.070 105 F HN 0.580 nan 8.300 nan 0.000 0.546 106 T N -3.522 110.565 114.554 -0.778 0.000 3.088 106 T HA 0.058 4.408 4.350 0.000 0.000 0.259 106 T C 0.250 174.802 174.700 -0.245 0.000 1.122 106 T CA 0.086 61.843 62.100 -0.570 0.000 1.095 106 T CB -0.476 68.008 68.868 -0.639 0.000 0.930 106 T HN 0.159 nan 8.240 nan 0.000 0.508 107 D N 1.425 121.713 120.400 -0.186 0.000 2.340 107 D HA 0.639 5.279 4.640 0.000 0.000 0.251 107 D C -0.015 176.237 176.300 -0.080 0.000 1.080 107 D CA -0.440 53.489 54.000 -0.118 0.000 0.971 107 D CB 0.941 41.672 40.800 -0.116 0.000 1.137 107 D HN 0.101 nan 8.370 nan 0.000 0.475 108 N N -1.461 117.196 118.700 -0.072 0.000 3.277 108 N HA 0.703 5.443 4.740 0.000 0.000 0.278 108 N C -0.901 174.572 175.510 -0.061 0.000 1.544 108 N CA -0.381 52.630 53.050 -0.066 0.000 0.869 108 N CB 1.848 40.282 38.487 -0.089 0.000 1.584 108 N HN 0.516 nan 8.380 nan 0.000 0.564 109 G N -0.435 108.333 108.800 -0.053 0.000 2.317 109 G HA2 0.349 4.310 3.960 0.000 0.000 0.293 109 G HA3 0.349 4.310 3.960 0.000 0.000 0.293 109 G C -2.071 172.819 174.900 -0.017 0.000 1.287 109 G CA -0.577 44.500 45.100 -0.038 0.000 0.850 109 G HN 0.368 nan 8.290 nan 0.000 0.515 110 I N 0.268 120.838 120.570 -0.001 0.000 2.499 110 I HA 0.459 4.629 4.170 0.000 0.000 0.288 110 I C -0.477 175.643 176.117 0.004 0.000 1.048 110 I CA -0.819 60.502 61.300 0.034 0.000 1.062 110 I CB 1.659 39.712 38.000 0.088 0.000 1.238 110 I HN 0.429 nan 8.210 nan 0.000 0.426 111 K N 6.082 126.472 120.400 -0.017 0.000 2.138 111 K HA 0.791 5.111 4.320 0.000 0.000 0.263 111 K C -1.009 175.427 176.600 -0.275 0.000 0.965 111 K CA -0.741 55.457 56.287 -0.148 0.000 0.868 111 K CB 2.521 34.917 32.500 -0.174 0.000 1.083 111 K HN 0.452 nan 8.250 nan 0.000 0.443 112 L N 3.046 124.004 121.223 -0.441 0.000 2.365 112 L HA 0.563 4.903 4.340 0.000 0.000 0.273 112 L C -0.972 175.463 176.870 -0.724 0.000 1.000 112 L CA -0.914 53.622 54.840 -0.506 0.000 0.819 112 L CB 0.875 42.763 42.059 -0.284 0.000 1.284 112 L HN 0.455 nan 8.230 nan 0.000 0.418 113 F N -0.080 119.737 119.950 -0.221 0.000 2.551 113 F HA 0.466 4.993 4.527 0.000 0.000 0.316 113 F C 0.689 176.387 175.800 -0.171 0.000 1.089 113 F CA -0.642 57.265 58.000 -0.155 0.000 0.915 113 F CB 2.238 41.152 39.000 -0.145 0.000 1.186 113 F HN 0.483 nan 8.300 nan 0.000 0.456 114 S N 0.016 115.761 115.700 0.075 0.000 2.641 114 S HA 0.151 4.621 4.470 0.000 0.000 0.261 114 S C 1.294 175.876 174.600 -0.031 0.000 1.257 114 S CA -0.034 58.168 58.200 0.004 0.000 0.983 114 S CB 0.908 64.124 63.200 0.026 0.000 0.990 114 S HN 0.745 nan 8.310 nan 0.000 0.572 115 S N 1.098 116.732 115.700 -0.109 0.000 2.419 115 S HA -0.205 4.265 4.470 0.000 0.000 0.233 115 S C 1.357 175.884 174.600 -0.121 0.000 1.016 115 S CA 1.121 59.232 58.200 -0.147 0.000 0.974 115 S CB -1.105 61.939 63.200 -0.260 0.000 0.786 115 S HN 0.894 nan 8.310 nan 0.000 0.492 116 N N 1.624 120.291 118.700 -0.055 0.000 2.521 116 N HA 0.171 4.911 4.740 0.000 0.000 0.188 116 N C 1.283 176.660 175.510 -0.220 0.000 1.146 116 N CA 0.798 53.838 53.050 -0.018 0.000 0.893 116 N CB -0.893 37.726 38.487 0.219 0.000 0.975 116 N HN 0.679 nan 8.380 nan 0.000 0.451 117 G N -1.281 107.393 108.800 -0.209 0.000 2.159 117 G HA2 -0.258 3.702 3.960 0.000 0.000 0.256 117 G HA3 -0.258 3.702 3.960 0.000 0.000 0.256 117 G C -0.393 174.292 174.900 -0.358 0.000 0.977 117 G CA 0.117 44.991 45.100 -0.376 0.000 0.652 117 G HN 0.326 nan 8.290 nan 0.000 0.531 118 F N 0.637 120.631 119.950 0.074 0.000 2.399 118 F HA 0.558 5.085 4.527 0.000 0.000 0.328 118 F C 0.884 176.825 175.800 0.235 0.000 1.084 118 F CA -0.817 57.269 58.000 0.142 0.000 1.053 118 F CB 1.117 40.132 39.000 0.026 0.000 1.209 118 F HN 0.030 nan 8.300 nan 0.000 0.502 119 K N 2.526 123.154 120.400 0.381 0.000 2.451 119 K HA 0.125 4.445 4.320 0.000 0.000 0.280 119 K C -0.524 176.046 176.600 -0.051 0.000 1.020 119 K CA -0.609 55.672 56.287 -0.011 0.000 1.008 119 K CB 0.324 32.788 32.500 -0.060 0.000 0.917 119 K HN 0.495 nan 8.250 nan 0.000 0.478 120 L N 5.072 126.205 121.223 -0.151 0.000 2.615 120 L HA -0.149 4.191 4.340 0.000 0.000 0.284 120 L C 0.486 177.243 176.870 -0.190 0.000 1.237 120 L CA 0.881 55.625 54.840 -0.160 0.000 0.905 120 L CB -0.154 41.770 42.059 -0.225 0.000 1.149 120 L HN 0.797 nan 8.230 nan 0.000 0.499 121 D N 1.150 121.452 120.400 -0.165 0.000 2.447 121 D HA 0.075 4.715 4.640 0.000 0.000 0.265 121 D C 0.574 176.741 176.300 -0.221 0.000 1.250 121 D CA -0.453 53.441 54.000 -0.177 0.000 1.046 121 D CB 0.345 41.064 40.800 -0.136 0.000 1.095 121 D HN 0.441 nan 8.370 nan 0.000 0.555 122 D N -0.400 119.887 120.400 -0.188 0.000 2.104 122 D HA -0.122 4.518 4.640 0.000 0.000 0.194 122 D C 1.936 178.136 176.300 -0.166 0.000 0.994 122 D CA 2.434 56.326 54.000 -0.180 0.000 0.830 122 D CB -0.709 40.023 40.800 -0.113 0.000 0.959 122 D HN 0.532 nan 8.370 nan 0.000 0.452 123 A N 0.407 123.152 122.820 -0.125 0.000 1.902 123 A HA -0.094 4.226 4.320 0.000 0.000 0.217 123 A C 2.317 179.837 177.584 -0.107 0.000 1.181 123 A CA 0.898 52.877 52.037 -0.096 0.000 0.623 123 A CB -0.746 18.211 19.000 -0.071 0.000 0.818 123 A HN 0.210 nan 8.150 nan 0.000 0.443 124 L N -0.731 120.414 121.223 -0.131 0.000 2.093 124 L HA -0.181 4.159 4.340 0.000 0.000 0.208 124 L C 2.548 179.303 176.870 -0.192 0.000 1.085 124 L CA 1.401 56.166 54.840 -0.126 0.000 0.755 124 L CB -0.633 41.360 42.059 -0.110 0.000 0.904 124 L HN 0.475 nan 8.230 nan 0.000 0.435 125 E N 0.232 120.214 120.200 -0.363 0.000 2.058 125 E HA -0.254 4.096 4.350 0.000 0.000 0.194 125 E C 2.070 178.534 176.600 -0.227 0.000 0.997 125 E CA 1.310 57.313 56.400 -0.661 0.000 0.801 125 E CB -0.091 28.938 29.700 -1.117 0.000 0.746 125 E HN 0.502 nan 8.360 nan 0.000 0.450 126 E N 0.772 120.894 120.200 -0.130 0.000 2.085 126 E HA -0.228 4.122 4.350 0.000 0.000 0.194 126 E C 2.064 178.680 176.600 0.026 0.000 0.994 126 E CA 1.071 57.463 56.400 -0.014 0.000 0.801 126 E CB -0.042 29.641 29.700 -0.029 0.000 0.743 126 E HN 0.313 nan 8.360 nan 0.000 0.453 127 E N 0.215 120.412 120.200 -0.005 0.000 2.058 127 E HA -0.193 4.157 4.350 0.000 0.000 0.194 127 E C 2.256 178.885 176.600 0.048 0.000 0.997 127 E CA 1.353 57.759 56.400 0.010 0.000 0.801 127 E CB -0.045 29.648 29.700 -0.012 0.000 0.746 127 E HN 0.077 nan 8.360 nan 0.000 0.450 128 V N 1.725 121.685 119.914 0.076 0.000 2.255 128 V HA -0.297 3.823 4.120 0.000 0.000 0.247 128 V C 2.112 178.322 176.094 0.193 0.000 1.051 128 V CA 2.074 64.457 62.300 0.140 0.000 1.018 128 V CB -0.554 31.421 31.823 0.253 0.000 0.641 128 V HN 0.272 nan 8.190 nan 0.000 0.445 129 E N -0.263 120.113 120.200 0.295 0.000 2.118 129 E HA -0.149 4.201 4.350 0.000 0.000 0.195 129 E C 0.729 177.485 176.600 0.260 0.000 0.992 129 E CA 0.832 57.468 56.400 0.394 0.000 0.804 129 E CB -0.125 29.806 29.700 0.385 0.000 0.741 129 E HN 0.651 nan 8.360 nan 0.000 0.458 133 D N 2.497 122.964 120.400 0.111 0.000 2.371 133 D HA 0.073 4.713 4.640 0.000 0.000 0.221 133 D C 1.169 177.514 176.300 0.075 0.000 0.986 133 D CA 0.818 54.892 54.000 0.124 0.000 0.899 133 D CB -0.026 40.867 40.800 0.154 0.000 0.902 133 D HN 0.404 nan 8.370 nan 0.000 0.530 134 G N 0.185 109.013 108.800 0.046 0.000 2.583 134 G HA2 0.053 4.013 3.960 0.000 0.000 0.275 134 G HA3 0.053 4.013 3.960 0.000 0.000 0.275 134 G C 0.170 175.094 174.900 0.040 0.000 1.342 134 G CA -0.416 44.702 45.100 0.031 0.000 1.030 134 G HN -0.077 nan 8.290 nan 0.000 0.520 135 D N -1.253 119.172 120.400 0.041 0.000 2.383 135 D HA 0.255 4.895 4.640 0.000 0.000 0.248 135 D C -0.448 175.896 176.300 0.073 0.000 1.170 135 D CA -0.215 53.830 54.000 0.075 0.000 0.977 135 D CB 1.126 41.976 40.800 0.082 0.000 1.120 135 D HN 0.102 nan 8.370 nan 0.000 0.481 136 F N 0.971 120.898 119.950 -0.039 0.000 2.445 136 F HA 0.309 4.836 4.527 0.000 0.000 0.359 136 F C -0.083 175.631 175.800 -0.143 0.000 1.101 136 F CA -0.309 57.620 58.000 -0.118 0.000 1.177 136 F CB 0.199 39.114 39.000 -0.141 0.000 1.110 136 F HN 0.091 nan 8.300 nan 0.000 0.522 137 I N 7.356 127.657 120.570 -0.449 0.000 2.339 137 I HA 0.188 4.358 4.170 0.000 0.000 0.290 137 I C -1.043 174.888 176.117 -0.310 0.000 0.994 137 I CA -0.762 60.402 61.300 -0.227 0.000 1.191 137 I CB 0.994 38.897 38.000 -0.162 0.000 1.343 137 I HN 0.483 nan 8.210 nan 0.000 0.458 138 Y N 4.157 124.480 120.300 0.038 0.000 2.320 138 Y HA 0.190 4.740 4.550 0.000 0.000 0.334 138 Y C 0.721 176.619 175.900 -0.004 0.000 1.055 138 Y CA -0.462 57.695 58.100 0.095 0.000 1.143 138 Y CB 0.750 39.282 38.460 0.120 0.000 1.193 138 Y HN 0.447 nan 8.280 nan 0.000 0.477 139 Q N 5.656 125.516 119.800 0.101 0.000 2.275 139 Q HA -0.040 4.300 4.340 0.000 0.000 0.293 139 Q C -1.812 174.067 176.000 -0.202 0.000 1.129 139 Q CA -0.712 55.013 55.803 -0.130 0.000 0.971 139 Q CB 0.924 29.481 28.738 -0.301 0.000 1.098 139 Q HN 0.483 nan 8.270 nan 0.000 0.386 140 P HA -0.104 nan 4.420 nan 0.000 0.222 140 P C 0.048 177.366 177.300 0.029 0.000 1.147 140 P CA 1.106 64.196 63.100 -0.017 0.000 0.790 140 P CB 0.443 32.148 31.700 0.008 0.000 0.780 141 Q N -2.236 117.547 119.800 -0.028 0.000 2.204 141 Q HA 0.300 4.641 4.340 0.000 0.000 0.209 141 Q C -0.095 175.946 176.000 0.070 0.000 0.861 141 Q CA -0.330 55.498 55.803 0.041 0.000 0.971 141 Q CB -0.874 27.860 28.738 -0.006 0.000 1.095 141 Q HN 0.051 nan 8.270 nan 0.000 0.486 142 F N 0.024 119.775 119.950 -0.332 0.000 3.093 142 F HA -0.293 4.234 4.527 0.000 0.000 0.287 142 F C -0.020 175.338 175.800 -0.738 0.000 0.882 142 F CA 0.505 58.148 58.000 -0.596 0.000 1.063 142 F CB -0.387 38.549 39.000 -0.106 0.000 1.097 142 F HN -0.033 nan 8.300 nan 0.000 0.604 143 K N 1.339 121.399 120.400 -0.568 0.000 2.229 143 K HA 0.310 4.630 4.320 0.000 0.000 0.247 143 K C -0.337 176.072 176.600 -0.318 0.000 1.117 143 K CA -0.031 56.078 56.287 -0.297 0.000 1.036 143 K CB -0.268 32.150 32.500 -0.136 0.000 1.654 143 K HN 0.019 nan 8.250 nan 0.000 0.405 144 F N -0.169 119.830 119.950 0.082 0.000 2.371 144 F HA 0.348 4.875 4.527 0.000 0.000 0.329 144 F C 1.718 177.563 175.800 0.076 0.000 1.107 144 F CA -0.622 57.419 58.000 0.069 0.000 1.137 144 F CB 0.550 39.596 39.000 0.077 0.000 1.214 144 F HN 0.341 nan 8.300 nan 0.000 0.536 145 G N 0.528 109.493 108.800 0.274 0.000 2.527 145 G HA2 0.432 4.392 3.960 0.000 0.000 0.248 145 G HA3 0.432 4.392 3.960 0.000 0.000 0.248 145 G C -0.423 174.595 174.900 0.196 0.000 1.231 145 G CA -0.487 44.730 45.100 0.195 0.000 0.838 145 G HN 0.766 nan 8.290 nan 0.000 0.570 146 S N -0.439 115.370 115.700 0.182 0.000 2.745 146 S HA 0.655 5.125 4.470 0.000 0.000 0.292 146 S C -0.980 173.764 174.600 0.239 0.000 1.133 146 S CA -0.804 57.510 58.200 0.189 0.000 0.998 146 S CB 1.652 64.941 63.200 0.149 0.000 1.087 146 S HN 0.829 nan 8.310 nan 0.000 0.551 147 Y N 0.057 120.418 120.300 0.101 0.000 2.373 147 Y HA 0.634 5.184 4.550 0.000 0.000 0.336 147 Y C -1.037 174.924 175.900 0.101 0.000 0.979 147 Y CA -0.604 57.558 58.100 0.103 0.000 1.080 147 Y CB 1.246 39.774 38.460 0.113 0.000 1.190 147 Y HN 0.788 nan 8.280 nan 0.000 0.446 148 K N 6.905 127.055 120.400 -0.417 0.000 2.426 148 K HA 0.561 4.881 4.320 0.000 0.000 0.251 148 K C -1.485 174.803 176.600 -0.520 0.000 0.941 148 K CA -0.878 55.215 56.287 -0.322 0.000 0.808 148 K CB 2.696 35.143 32.500 -0.089 0.000 1.265 148 K HN 0.645 nan 8.250 nan 0.000 0.432 149 I N 3.045 123.437 120.570 -0.297 0.000 2.336 149 I HA 0.165 4.335 4.170 0.000 0.000 0.292 149 I C -0.537 175.541 176.117 -0.065 0.000 0.991 149 I CA -0.991 60.207 61.300 -0.170 0.000 1.227 149 I CB 1.091 39.084 38.000 -0.012 0.000 1.366 149 I HN 0.318 nan 8.210 nan 0.000 0.466 150 L N 7.429 128.630 121.223 -0.038 0.000 2.313 150 L HA 0.494 4.834 4.340 0.000 0.000 0.282 150 L C 0.436 177.322 176.870 0.027 0.000 1.092 150 L CA 0.179 55.023 54.840 0.006 0.000 0.831 150 L CB 0.825 42.902 42.059 0.030 0.000 1.159 150 L HN 0.688 nan 8.230 nan 0.000 0.442 151 A N 4.102 126.941 122.820 0.031 0.000 2.407 151 A HA 0.258 4.578 4.320 0.000 0.000 0.248 151 A C 0.630 178.244 177.584 0.050 0.000 1.082 151 A CA 0.232 52.292 52.037 0.039 0.000 0.785 151 A CB -0.522 18.498 19.000 0.034 0.000 1.020 151 A HN 0.993 nan 8.150 nan 0.000 0.489 152 N N 0.074 118.804 118.700 0.051 0.000 2.714 152 N HA -0.253 4.488 4.740 0.000 0.000 0.252 152 N C 0.938 176.494 175.510 0.077 0.000 1.014 152 N CA 0.376 53.461 53.050 0.058 0.000 0.735 152 N CB -0.969 37.550 38.487 0.053 0.000 0.924 152 N HN 0.954 nan 8.380 nan 0.000 0.540 153 A N 0.179 123.044 122.820 0.075 0.000 1.986 153 A HA -0.141 4.179 4.320 0.000 0.000 0.220 153 A C 1.932 179.585 177.584 0.116 0.000 1.171 153 A CA 1.516 53.607 52.037 0.090 0.000 0.640 153 A CB -0.160 18.881 19.000 0.069 0.000 0.811 153 A HN 0.643 nan 8.150 nan 0.000 0.451 154 I N -0.998 119.635 120.570 0.106 0.000 3.578 154 I HA -0.069 4.101 4.170 0.000 0.000 0.295 154 I C 0.978 177.191 176.117 0.161 0.000 1.280 154 I CA 0.495 61.873 61.300 0.128 0.000 1.347 154 I CB -0.126 37.942 38.000 0.113 0.000 1.051 154 I HN 0.178 nan 8.210 nan 0.000 0.460 155 D N 1.408 121.886 120.400 0.130 0.000 2.133 155 D HA -0.248 4.392 4.640 0.000 0.000 0.195 155 D C 1.917 178.296 176.300 0.132 0.000 0.997 155 D CA 1.499 55.565 54.000 0.111 0.000 0.840 155 D CB -0.062 40.791 40.800 0.088 0.000 0.947 155 D HN 0.461 nan 8.370 nan 0.000 0.452 156 E N -0.763 119.552 120.200 0.191 0.000 2.077 156 E HA -0.198 4.152 4.350 0.000 0.000 0.193 156 E C 1.989 178.679 176.600 0.151 0.000 0.989 156 E CA 0.598 57.148 56.400 0.251 0.000 0.800 156 E CB -0.216 29.717 29.700 0.389 0.000 0.746 156 E HN 0.377 nan 8.360 nan 0.000 0.452 157 Y N 1.556 121.766 120.300 -0.149 0.000 2.097 157 Y HA -0.234 4.316 4.550 0.000 0.000 0.282 157 Y C 2.029 177.798 175.900 -0.219 0.000 1.152 157 Y CA 1.538 59.281 58.100 -0.595 0.000 1.136 157 Y CB -0.230 37.994 38.460 -0.394 0.000 0.975 157 Y HN -0.063 nan 8.280 nan 0.000 0.498 158 I N 0.076 120.643 120.570 -0.006 0.000 2.226 158 I HA -0.272 3.898 4.170 0.000 0.000 0.245 158 I C 2.366 178.477 176.117 -0.010 0.000 1.100 158 I CA 1.887 63.177 61.300 -0.017 0.000 1.374 158 I CB -0.391 37.648 38.000 0.064 0.000 1.057 158 I HN 0.257 nan 8.210 nan 0.000 0.413 159 E N 0.610 120.827 120.200 0.028 0.000 2.106 159 E HA -0.201 4.149 4.350 0.000 0.000 0.192 159 E C 2.198 178.870 176.600 0.119 0.000 0.984 159 E CA 1.568 58.022 56.400 0.089 0.000 0.806 159 E CB -0.161 29.596 29.700 0.095 0.000 0.750 159 E HN 0.241 nan 8.360 nan 0.000 0.458 160 S N -0.593 115.156 115.700 0.082 0.000 2.356 160 S HA -0.079 4.391 4.470 0.000 0.000 0.223 160 S C 1.915 176.572 174.600 0.095 0.000 1.032 160 S CA 1.319 59.620 58.200 0.169 0.000 1.005 160 S CB -0.352 63.019 63.200 0.285 0.000 0.867 160 S HN 0.397 nan 8.310 nan 0.000 0.449 161 I N 0.053 120.587 120.570 -0.060 0.000 2.361 161 I HA -0.139 4.031 4.170 0.000 0.000 0.251 161 I C 2.219 178.438 176.117 0.170 0.000 1.133 161 I CA 1.323 62.565 61.300 -0.096 0.000 1.413 161 I CB -0.412 37.526 38.000 -0.105 0.000 1.073 161 I HN 0.401 nan 8.210 nan 0.000 0.424 162 Y N 1.514 121.841 120.300 0.045 0.000 2.184 162 Y HA -0.186 4.364 4.550 0.000 0.000 0.290 162 Y C 2.796 178.719 175.900 0.037 0.000 1.129 162 Y CA 1.478 59.579 58.100 0.003 0.000 1.144 162 Y CB -0.290 38.035 38.460 -0.225 0.000 0.995 162 Y HN -0.001 nan 8.280 nan 0.000 0.513 163 S N 0.507 116.194 115.700 -0.023 0.000 2.374 163 S HA -0.254 4.216 4.470 0.000 0.000 0.227 163 S C 2.090 176.625 174.600 -0.107 0.000 1.037 163 S CA 1.641 59.790 58.200 -0.084 0.000 1.024 163 S CB -0.403 62.813 63.200 0.027 0.000 0.861 163 S HN 0.472 nan 8.310 nan 0.000 0.456 164 R N -0.190 120.243 120.500 -0.111 0.000 2.062 164 R HA -0.040 4.300 4.340 0.000 0.000 0.231 164 R C 1.365 177.558 176.300 -0.179 0.000 1.136 164 R CA 1.582 57.537 56.100 -0.241 0.000 0.948 164 R CB -0.225 29.759 30.300 -0.526 0.000 0.845 164 R HN 0.385 nan 8.270 nan 0.000 0.430 165 F N 0.168 120.177 119.950 0.099 0.000 2.746 165 F HA 0.351 4.878 4.527 0.000 0.000 0.297 165 F C 2.060 178.008 175.800 0.247 0.000 1.113 165 F CA 0.101 58.218 58.000 0.195 0.000 1.367 165 F CB -0.223 38.753 39.000 -0.039 0.000 1.111 165 F HN 0.129 nan 8.300 nan 0.000 0.590 166 A N 0.711 123.632 122.820 0.167 0.000 1.954 166 A HA -0.314 4.006 4.320 0.000 0.000 0.222 166 A C 2.214 179.844 177.584 0.076 0.000 1.199 166 A CA 2.340 54.297 52.037 -0.134 0.000 0.657 166 A CB -0.601 17.868 19.000 -0.884 0.000 0.823 166 A HN 0.411 nan 8.150 nan 0.000 0.463 167 K N -2.486 117.934 120.400 0.034 0.000 2.334 167 K HA 0.191 4.511 4.320 0.000 0.000 0.195 167 K C 1.490 178.074 176.600 -0.026 0.000 1.045 167 K CA 0.542 56.809 56.287 -0.033 0.000 1.004 167 K CB -0.065 32.348 32.500 -0.145 0.000 0.837 167 K HN 0.447 nan 8.250 nan 0.000 0.510 168 F N 1.772 121.775 119.950 0.088 0.000 2.146 168 F HA -0.099 4.428 4.527 0.000 0.000 0.298 168 F C 1.093 176.891 175.800 -0.004 0.000 1.096 168 F CA 0.550 58.587 58.000 0.061 0.000 1.275 168 F CB -0.067 39.013 39.000 0.135 0.000 1.008 168 F HN -0.311 nan 8.300 nan 0.000 0.480 169 V N 1.102 121.130 119.914 0.189 0.000 2.488 169 V HA 0.154 4.275 4.120 0.000 0.000 0.277 169 V C -0.179 175.994 176.094 0.132 0.000 1.046 169 V CA -0.172 62.155 62.300 0.045 0.000 0.986 169 V CB 0.912 32.634 31.823 -0.168 0.000 0.989 169 V HN 0.276 nan 8.190 nan 0.000 0.475 170 N N 3.250 122.020 118.700 0.118 0.000 2.605 170 N HA 0.112 4.852 4.740 0.000 0.000 0.265 170 N C -1.216 174.381 175.510 0.143 0.000 1.625 170 N CA -0.454 52.673 53.050 0.128 0.000 0.862 170 N CB 0.210 38.754 38.487 0.095 0.000 1.415 170 N HN 0.597 nan 8.380 nan 0.000 0.513 171 Y N 1.301 121.610 120.300 0.015 0.000 2.336 171 Y HA 0.334 4.885 4.550 0.000 0.000 0.335 171 Y C 0.945 176.858 175.900 0.022 0.000 1.046 171 Y CA 0.349 58.454 58.100 0.009 0.000 1.198 171 Y CB 1.011 39.460 38.460 -0.019 0.000 1.182 171 Y HN 0.108 nan 8.280 nan 0.000 0.502 172 K N 3.647 123.730 120.400 -0.529 0.000 2.374 172 K HA 0.254 4.574 4.320 0.000 0.000 0.202 172 K C 0.782 177.081 176.600 -0.502 0.000 1.040 172 K CA 0.111 56.175 56.287 -0.372 0.000 1.085 172 K CB 0.690 33.065 32.500 -0.208 0.000 0.873 172 K HN 0.800 nan 8.250 nan 0.000 0.539 173 G N 1.540 109.703 108.800 -1.061 0.000 2.599 173 G HA2 0.058 4.018 3.960 0.000 0.000 0.264 173 G HA3 0.058 4.018 3.960 0.000 0.000 0.264 173 G C -0.962 173.845 174.900 -0.155 0.000 1.200 173 G CA -0.405 44.347 45.100 -0.581 0.000 0.896 173 G HN 0.029 nan 8.290 nan 0.000 0.536 174 K N 0.015 120.402 120.400 -0.021 0.000 2.248 174 K HA 0.448 4.768 4.320 0.000 0.000 0.281 174 K C -0.794 175.877 176.600 0.118 0.000 1.054 174 K CA -0.472 55.842 56.287 0.045 0.000 0.903 174 K CB 0.891 33.396 32.500 0.009 0.000 1.077 174 K HN 0.145 nan 8.250 nan 0.000 0.474 175 V N 4.700 124.709 119.914 0.158 0.000 2.483 175 V HA 0.318 4.438 4.120 0.000 0.000 0.295 175 V C -0.405 175.767 176.094 0.131 0.000 1.035 175 V CA -0.997 61.392 62.300 0.149 0.000 0.896 175 V CB 1.730 33.645 31.823 0.153 0.000 0.986 175 V HN 0.514 nan 8.190 nan 0.000 0.447 176 V N 5.179 125.148 119.914 0.091 0.000 2.398 176 V HA 0.507 4.627 4.120 0.000 0.000 0.286 176 V C -0.093 176.048 176.094 0.078 0.000 1.026 176 V CA -0.570 61.781 62.300 0.085 0.000 0.868 176 V CB 1.714 33.570 31.823 0.054 0.000 0.982 176 V HN 0.754 nan 8.190 nan 0.000 0.443 177 V N 1.047 121.013 119.914 0.086 0.000 2.459 177 V HA 0.712 4.833 4.120 0.000 0.000 0.295 177 V C -0.744 175.385 176.094 0.059 0.000 1.029 177 V CA -0.465 61.889 62.300 0.090 0.000 0.874 177 V CB 1.839 33.701 31.823 0.064 0.000 0.985 177 V HN 0.805 nan 8.190 nan 0.000 0.438 178 D N 3.824 124.248 120.400 0.039 0.000 2.453 178 D HA 0.395 5.036 4.640 0.000 0.000 0.238 178 D C 0.185 176.463 176.300 -0.038 0.000 1.088 178 D CA -0.255 53.730 54.000 -0.025 0.000 0.854 178 D CB 1.571 42.349 40.800 -0.036 0.000 1.076 178 D HN 0.718 nan 8.370 nan 0.000 0.533 179 C N 3.130 122.392 119.300 -0.064 0.000 2.754 179 C HA 0.507 4.967 4.460 0.000 0.000 0.276 179 C C 1.478 176.414 174.990 -0.090 0.000 1.264 179 C CA 0.311 59.292 59.018 -0.063 0.000 1.700 179 C CB -1.628 26.092 27.740 -0.033 0.000 1.885 179 C HN 0.854 nan 8.230 nan 0.000 0.607 180 A N 0.502 123.239 122.820 -0.138 0.000 2.847 180 A HA -0.242 4.078 4.320 0.000 0.000 0.263 180 A C 0.660 178.224 177.584 -0.033 0.000 1.391 180 A CA 1.238 53.214 52.037 -0.103 0.000 0.866 180 A CB -2.364 16.622 19.000 -0.023 0.000 1.057 180 A HN 0.846 nan 8.150 nan 0.000 0.673 181 H N -3.602 115.463 119.070 -0.008 0.000 2.781 181 H HA -0.204 4.352 4.556 0.000 0.000 0.301 181 H C 1.075 176.404 175.328 0.002 0.000 1.124 181 H CA 1.980 58.021 56.048 -0.011 0.000 1.154 181 H CB -1.790 27.969 29.762 -0.004 0.000 1.355 181 H HN 1.664 nan 8.280 nan 0.000 0.385 182 G N -1.044 107.798 108.800 0.070 0.000 2.702 182 G HA2 0.528 4.488 3.960 0.000 0.000 0.254 182 G HA3 0.528 4.488 3.960 0.000 0.000 0.254 182 G C 1.083 176.006 174.900 0.039 0.000 1.380 182 G CA -0.034 45.099 45.100 0.055 0.000 1.042 182 G HN 0.268 nan 8.290 nan 0.000 0.557 183 A N -0.950 121.889 122.820 0.031 0.000 2.076 183 A HA 0.172 4.493 4.320 0.000 0.000 0.220 183 A C 2.446 180.043 177.584 0.022 0.000 1.160 183 A CA 2.419 54.474 52.037 0.029 0.000 0.653 183 A CB -0.614 18.395 19.000 0.016 0.000 0.801 183 A HN 1.237 nan 8.150 nan 0.000 0.455 184 A N -0.521 122.299 122.820 -0.001 0.000 2.169 184 A HA 0.296 4.616 4.320 0.000 0.000 0.212 184 A C 1.240 178.849 177.584 0.041 0.000 1.153 184 A CA 0.425 52.468 52.037 0.010 0.000 0.756 184 A CB -0.439 18.517 19.000 -0.074 0.000 0.813 184 A HN 0.318 nan 8.150 nan 0.000 0.471 185 S N 0.841 116.531 115.700 -0.016 0.000 2.575 185 S HA 0.183 4.653 4.470 0.000 0.000 0.295 185 S C 0.811 175.326 174.600 -0.141 0.000 1.267 185 S CA 0.450 58.547 58.200 -0.172 0.000 1.074 185 S CB -0.175 62.891 63.200 -0.224 0.000 0.829 185 S HN 0.656 nan 8.310 nan 0.000 0.497 186 H N 1.565 120.693 119.070 0.097 0.000 4.843 186 H HA -0.241 4.315 4.556 0.000 0.000 0.075 186 H C 1.403 176.785 175.328 0.090 0.000 0.584 186 H CA 2.105 58.205 56.048 0.087 0.000 1.038 186 H CB -1.716 28.093 29.762 0.078 0.000 0.452 186 H HN 0.664 nan 8.280 nan 0.000 0.765 187 N N 0.711 119.535 118.700 0.207 0.000 2.043 187 N HA -0.116 4.624 4.740 0.000 0.000 0.193 187 N C 1.775 177.418 175.510 0.221 0.000 1.037 187 N CA 1.531 54.692 53.050 0.185 0.000 0.851 187 N CB -0.264 38.312 38.487 0.149 0.000 1.027 187 N HN 0.115 nan 8.380 nan 0.000 0.422 188 F N 2.073 122.030 119.950 0.012 0.000 2.171 188 F HA -0.093 4.434 4.527 0.000 0.000 0.300 188 F C 1.971 177.706 175.800 -0.109 0.000 1.090 188 F CA 1.266 59.246 58.000 -0.033 0.000 1.293 188 F CB -0.347 38.608 39.000 -0.075 0.000 1.013 188 F HN -0.029 nan 8.300 nan 0.000 0.486 189 E N 0.176 120.294 120.200 -0.137 0.000 2.077 189 E HA -0.148 4.202 4.350 0.000 0.000 0.193 189 E C 2.371 178.919 176.600 -0.086 0.000 0.989 189 E CA 1.427 57.651 56.400 -0.293 0.000 0.800 189 E CB -0.609 29.075 29.700 -0.026 0.000 0.746 189 E HN 0.409 nan 8.360 nan 0.000 0.452 190 A N 0.523 123.361 122.820 0.031 0.000 1.902 190 A HA -0.147 4.173 4.320 0.000 0.000 0.217 190 A C 2.132 179.730 177.584 0.023 0.000 1.181 190 A CA 1.257 53.325 52.037 0.051 0.000 0.623 190 A CB -0.556 18.493 19.000 0.081 0.000 0.818 190 A HN 0.277 nan 8.150 nan 0.000 0.443 191 L N -0.282 120.970 121.223 0.049 0.000 2.027 191 L HA -0.024 4.316 4.340 0.000 0.000 0.206 191 L C 2.214 179.150 176.870 0.109 0.000 1.074 191 L CA 1.588 56.489 54.840 0.102 0.000 0.745 191 L CB -0.541 41.655 42.059 0.228 0.000 0.898 191 L HN 0.375 nan 8.230 nan 0.000 0.433 192 L N -0.482 120.682 121.223 -0.098 0.000 2.131 192 L HA -0.211 4.129 4.340 0.000 0.000 0.210 192 L C 2.207 179.145 176.870 0.112 0.000 1.092 192 L CA 1.161 55.938 54.840 -0.105 0.000 0.759 192 L CB -0.838 40.860 42.059 -0.602 0.000 0.903 192 L HN 0.307 nan 8.230 nan 0.000 0.435 193 D N 0.008 120.462 120.400 0.090 0.000 2.144 193 D HA -0.164 4.476 4.640 0.000 0.000 0.199 193 D C 2.182 178.483 176.300 0.002 0.000 0.984 193 D CA 0.886 54.953 54.000 0.111 0.000 0.834 193 D CB -0.057 40.794 40.800 0.084 0.000 0.955 193 D HN 0.089 nan 8.370 nan 0.000 0.465 194 K N -0.007 120.322 120.400 -0.118 0.000 2.160 194 K HA -0.123 4.197 4.320 0.000 0.000 0.206 194 K C 1.524 177.886 176.600 -0.397 0.000 1.047 194 K CA 0.716 56.737 56.287 -0.442 0.000 0.930 194 K CB -0.364 31.694 32.500 -0.738 0.000 0.720 194 K HN 0.289 nan 8.250 nan 0.000 0.450 195 F N -0.141 119.851 119.950 0.069 0.000 2.664 195 F HA 0.226 4.753 4.527 0.000 0.000 0.303 195 F C 1.159 177.020 175.800 0.101 0.000 1.092 195 F CA 0.146 58.234 58.000 0.148 0.000 1.305 195 F CB 0.146 39.223 39.000 0.129 0.000 1.054 195 F HN 0.069 nan 8.300 nan 0.000 0.565 196 G N 1.839 110.754 108.800 0.191 0.000 2.338 196 G HA2 -0.275 3.685 3.960 0.000 0.000 0.296 196 G HA3 -0.275 3.685 3.960 0.000 0.000 0.296 196 G C 0.114 175.109 174.900 0.158 0.000 1.040 196 G CA -0.290 44.892 45.100 0.136 0.000 1.004 196 G HN 0.162 nan 8.290 nan 0.000 0.509 197 I N 0.166 120.866 120.570 0.217 0.000 2.519 197 I HA 0.154 4.324 4.170 0.000 0.000 0.287 197 I C 0.672 176.909 176.117 0.200 0.000 1.047 197 I CA -1.087 60.350 61.300 0.228 0.000 1.381 197 I CB 1.130 39.270 38.000 0.233 0.000 1.417 197 I HN 0.237 nan 8.210 nan 0.000 0.540 198 N N 7.149 125.924 118.700 0.124 0.000 2.439 198 N HA 0.214 4.954 4.740 0.000 0.000 0.243 198 N C -1.120 174.438 175.510 0.080 0.000 1.088 198 N CA -0.122 52.938 53.050 0.016 0.000 0.940 198 N CB -0.079 38.398 38.487 -0.016 0.000 1.180 198 N HN 0.416 nan 8.380 nan 0.000 0.505 199 Y N 0.636 120.933 120.300 -0.005 0.000 2.609 199 Y HA 0.781 5.331 4.550 0.000 0.000 0.342 199 Y C -1.362 174.531 175.900 -0.011 0.000 1.058 199 Y CA -1.307 56.786 58.100 -0.013 0.000 1.055 199 Y CB 0.860 39.289 38.460 -0.051 0.000 1.292 199 Y HN -0.021 nan 8.280 nan 0.000 0.476 200 V N 1.885 121.929 119.914 0.216 0.000 2.531 200 V HA 0.457 4.577 4.120 0.000 0.000 0.301 200 V C -0.574 175.641 176.094 0.203 0.000 1.034 200 V CA -0.807 61.576 62.300 0.138 0.000 0.865 200 V CB 1.566 33.424 31.823 0.058 0.000 0.995 200 V HN 0.887 nan 8.190 nan 0.000 0.424 201 S N 4.296 120.115 115.700 0.199 0.000 2.499 201 S HA 0.517 4.987 4.470 0.000 0.000 0.279 201 S C 0.900 175.539 174.600 0.064 0.000 1.219 201 S CA -0.446 57.832 58.200 0.130 0.000 1.062 201 S CB 0.880 64.161 63.200 0.135 0.000 0.978 201 S HN 0.780 nan 8.310 nan 0.000 0.489 202 I N -0.497 120.086 120.570 0.022 0.000 4.227 202 I HA 0.623 4.793 4.170 0.000 0.000 0.334 202 I C 0.533 176.609 176.117 -0.068 0.000 1.341 202 I CA -0.365 60.934 61.300 -0.002 0.000 1.123 202 I CB 0.485 38.485 38.000 0.001 0.000 1.097 202 I HN 0.515 nan 8.210 nan 0.000 0.399 203 A N 0.694 123.421 122.820 -0.154 0.000 3.464 203 A HA 0.606 4.926 4.320 0.000 0.000 0.243 203 A C -0.011 177.358 177.584 -0.358 0.000 1.100 203 A CA -0.265 51.481 52.037 -0.485 0.000 0.957 203 A CB -0.070 18.520 19.000 -0.683 0.000 1.340 203 A HN 0.132 nan 8.150 nan 0.000 0.645 204 S N 0.841 116.488 115.700 -0.088 0.000 2.558 204 S HA 0.218 4.688 4.470 0.000 0.000 0.238 204 S C -0.040 174.572 174.600 0.021 0.000 1.183 204 S CA -0.362 57.783 58.200 -0.093 0.000 1.185 204 S CB -0.244 62.830 63.200 -0.211 0.000 1.003 204 S HN 0.530 nan 8.310 nan 0.000 0.478 205 N N 3.208 122.105 118.700 0.328 0.000 2.723 205 N HA 0.268 5.008 4.740 0.000 0.000 0.290 205 N C -3.066 172.497 175.510 0.088 0.000 1.882 205 N CA -1.753 51.427 53.050 0.216 0.000 0.851 205 N CB 0.793 39.382 38.487 0.170 0.000 1.234 205 N HN 0.146 nan 8.380 nan 0.000 0.491 206 P HA 0.195 nan 4.420 nan 0.000 0.268 206 P C -0.425 176.876 177.300 0.002 0.000 1.204 206 P CA 0.158 63.283 63.100 0.043 0.000 0.768 206 P CB 1.026 32.791 31.700 0.108 0.000 0.842 207 D N 0.637 121.005 120.400 -0.054 0.000 2.582 207 D HA 0.182 4.822 4.640 0.000 0.000 0.246 207 D C 1.234 177.528 176.300 -0.010 0.000 1.334 207 D CA -0.123 53.857 54.000 -0.034 0.000 0.805 207 D CB -0.332 40.424 40.800 -0.073 0.000 1.087 207 D HN 0.563 nan 8.370 nan 0.000 0.499 208 G N 0.552 109.360 108.800 0.012 0.000 2.205 208 G HA2 -0.287 3.673 3.960 0.000 0.000 0.261 208 G HA3 -0.287 3.673 3.960 0.000 0.000 0.261 208 G C 0.664 175.605 174.900 0.067 0.000 0.980 208 G CA 0.533 45.664 45.100 0.051 0.000 0.632 208 G HN 0.420 nan 8.290 nan 0.000 0.533 209 L N 0.347 121.559 121.223 -0.020 0.000 3.086 209 L HA 0.255 4.595 4.340 0.000 0.000 0.274 209 L C 1.392 178.031 176.870 -0.384 0.000 1.184 209 L CA 0.637 55.407 54.840 -0.116 0.000 1.002 209 L CB 0.289 42.236 42.059 -0.187 0.000 1.383 209 L HN 0.320 nan 8.230 nan 0.000 0.582 210 N N 0.305 118.881 118.700 -0.208 0.000 2.204 210 N HA 0.080 4.820 4.740 0.000 0.000 0.219 210 N C 0.239 175.761 175.510 0.020 0.000 1.151 210 N CA -0.307 52.620 53.050 -0.207 0.000 0.867 210 N CB 0.354 38.632 38.487 -0.349 0.000 1.043 210 N HN 0.223 nan 8.380 nan 0.000 0.516 211 I N 1.623 122.246 120.570 0.088 0.000 2.668 211 I HA -0.084 4.086 4.170 0.000 0.000 0.285 211 I C -0.022 176.187 176.117 0.153 0.000 1.168 211 I CA 0.686 62.076 61.300 0.149 0.000 1.424 211 I CB 0.095 38.175 38.000 0.133 0.000 1.377 211 I HN 0.198 nan 8.210 nan 0.000 0.560 212 N N 3.240 122.021 118.700 0.135 0.000 2.900 212 N HA -0.168 4.572 4.740 0.000 0.000 0.240 212 N C -0.150 175.430 175.510 0.117 0.000 0.953 212 N CA 0.845 53.962 53.050 0.113 0.000 0.950 212 N CB -1.225 37.330 38.487 0.113 0.000 1.102 212 N HN 0.384 nan 8.380 nan 0.000 0.593 213 V N 1.619 121.609 119.914 0.126 0.000 2.400 213 V HA 0.278 4.398 4.120 0.000 0.000 0.263 213 V C 1.731 177.877 176.094 0.087 0.000 1.026 213 V CA 1.123 63.478 62.300 0.091 0.000 1.077 213 V CB 0.152 31.979 31.823 0.006 0.000 1.054 213 V HN 0.587 nan 8.190 nan 0.000 0.477 214 G N 3.961 112.804 108.800 0.071 0.000 2.258 214 G HA2 -0.290 3.670 3.960 0.000 0.000 0.274 214 G HA3 -0.290 3.670 3.960 0.000 0.000 0.274 214 G C 0.278 175.203 174.900 0.042 0.000 1.021 214 G CA 0.503 45.635 45.100 0.054 0.000 0.798 214 G HN 1.420 nan 8.290 nan 0.000 0.507 215 C N -3.657 115.666 119.300 0.038 0.000 3.314 215 C HA 1.065 5.525 4.460 0.000 0.000 0.344 215 C C 1.101 176.090 174.990 -0.002 0.000 1.461 215 C CA 0.129 59.146 59.018 -0.002 0.000 1.249 215 C CB 1.631 29.334 27.740 -0.062 0.000 1.632 215 C HN 2.610 nan 8.230 nan 0.000 0.452 216 G N -0.072 108.710 108.800 -0.030 0.000 2.728 216 G HA2 0.376 4.336 3.960 0.000 0.000 0.294 216 G HA3 0.376 4.336 3.960 0.000 0.000 0.294 216 G C 0.730 175.621 174.900 -0.016 0.000 1.342 216 G CA 0.508 45.593 45.100 -0.025 0.000 0.866 216 G HN 2.523 nan 8.290 nan 0.000 0.534 217 A N -1.222 121.581 122.820 -0.027 0.000 2.024 217 A HA 0.157 4.477 4.320 0.000 0.000 0.220 217 A C 2.554 180.124 177.584 -0.023 0.000 1.164 217 A CA 3.302 55.314 52.037 -0.042 0.000 0.643 217 A CB -0.855 18.095 19.000 -0.083 0.000 0.806 217 A HN 2.374 nan 8.150 nan 0.000 0.451 218 T N -5.438 109.123 114.554 0.013 0.000 3.129 218 T HA 0.138 4.488 4.350 0.000 0.000 0.251 218 T C 0.510 175.236 174.700 0.042 0.000 1.117 218 T CA 0.557 62.681 62.100 0.040 0.000 1.034 218 T CB -0.649 68.293 68.868 0.124 0.000 0.968 218 T HN 0.412 nan 8.240 nan 0.000 0.526 219 C N 1.448 120.765 119.300 0.028 0.000 3.188 219 C HA 0.596 5.056 4.460 0.000 0.000 0.230 219 C C 1.565 176.562 174.990 0.012 0.000 1.239 219 C CA -0.869 58.165 59.018 0.026 0.000 1.494 219 C CB -0.610 27.149 27.740 0.033 0.000 1.798 219 C HN 0.378 nan 8.230 nan 0.000 0.458 220 V N 3.604 123.523 119.914 0.009 0.000 2.913 220 V HA -0.062 4.058 4.120 0.000 0.000 0.260 220 V C 2.137 178.235 176.094 0.006 0.000 1.098 220 V CA 2.790 65.092 62.300 0.004 0.000 1.121 220 V CB 0.067 31.892 31.823 0.003 0.000 0.714 220 V HN 0.903 nan 8.190 nan 0.000 0.487 221 S N 0.706 116.413 115.700 0.011 0.000 2.370 221 S HA -0.226 4.244 4.470 0.000 0.000 0.226 221 S C 1.798 176.404 174.600 0.009 0.000 1.033 221 S CA 1.923 60.130 58.200 0.011 0.000 1.011 221 S CB -0.579 62.630 63.200 0.015 0.000 0.852 221 S HN 0.751 nan 8.310 nan 0.000 0.457 222 N N 1.190 119.894 118.700 0.008 0.000 2.043 222 N HA -0.082 4.658 4.740 0.000 0.000 0.193 222 N C 1.557 177.069 175.510 0.003 0.000 1.037 222 N CA 1.172 54.225 53.050 0.005 0.000 0.851 222 N CB -0.364 38.121 38.487 -0.002 0.000 1.027 222 N HN 0.307 nan 8.380 nan 0.000 0.422 223 I N 0.857 121.427 120.570 0.001 0.000 2.353 223 I HA -0.129 4.041 4.170 0.000 0.000 0.248 223 I C 1.788 177.908 176.117 0.006 0.000 1.119 223 I CA 1.241 62.543 61.300 0.003 0.000 1.417 223 I CB -0.131 37.870 38.000 0.001 0.000 1.078 223 I HN 0.086 nan 8.210 nan 0.000 0.421 224 K N 0.291 120.694 120.400 0.005 0.000 2.009 224 K HA -0.215 4.105 4.320 0.000 0.000 0.210 224 K C 2.142 178.746 176.600 0.006 0.000 1.049 224 K CA 1.722 58.012 56.287 0.005 0.000 0.929 224 K CB -0.232 32.271 32.500 0.006 0.000 0.714 224 K HN 0.301 nan 8.250 nan 0.000 0.440 225 K N 0.368 120.772 120.400 0.007 0.000 2.057 225 K HA -0.088 4.232 4.320 0.000 0.000 0.206 225 K C 2.265 178.870 176.600 0.009 0.000 1.050 225 K CA 1.127 57.418 56.287 0.008 0.000 0.935 225 K CB -0.132 32.373 32.500 0.009 0.000 0.715 225 K HN 0.133 nan 8.250 nan 0.000 0.439 226 A N 1.157 123.983 122.820 0.010 0.000 1.877 226 A HA -0.131 4.189 4.320 0.000 0.000 0.216 226 A C 2.384 179.976 177.584 0.013 0.000 1.186 226 A CA 1.450 53.494 52.037 0.013 0.000 0.620 226 A CB -0.724 18.284 19.000 0.014 0.000 0.822 226 A HN 0.066 nan 8.150 nan 0.000 0.443 227 V N 0.164 120.085 119.914 0.012 0.000 2.332 227 V HA -0.310 3.810 4.120 0.000 0.000 0.248 227 V C 2.467 178.566 176.094 0.007 0.000 1.055 227 V CA 2.476 64.782 62.300 0.011 0.000 1.038 227 V CB -0.740 31.087 31.823 0.008 0.000 0.651 227 V HN 0.569 nan 8.190 nan 0.000 0.450 228 K N 0.487 120.891 120.400 0.005 0.000 1.985 228 K HA -0.234 4.086 4.320 0.000 0.000 0.210 228 K C 2.219 178.821 176.600 0.004 0.000 1.047 228 K CA 1.948 58.237 56.287 0.003 0.000 0.932 228 K CB -0.324 32.178 32.500 0.003 0.000 0.716 228 K HN 0.784 nan 8.250 nan 0.000 0.439 229 E N 0.965 121.168 120.200 0.005 0.000 2.110 229 E HA -0.220 4.130 4.350 0.000 0.000 0.193 229 E C 1.765 178.368 176.600 0.005 0.000 0.988 229 E CA 1.011 57.414 56.400 0.005 0.000 0.804 229 E CB -0.078 29.626 29.700 0.007 0.000 0.745 229 E HN 0.198 nan 8.360 nan 0.000 0.458 230 Q N 0.727 120.531 119.800 0.007 0.000 2.451 230 Q HA 0.022 4.362 4.340 0.000 0.000 0.206 230 Q C 0.093 176.094 176.000 0.003 0.000 0.947 230 Q CA 0.451 56.258 55.803 0.007 0.000 0.937 230 Q CB 0.129 28.875 28.738 0.013 0.000 1.025 230 Q HN 0.342 nan 8.270 nan 0.000 0.511 231 K N 0.045 120.446 120.400 0.002 0.000 3.077 231 K HA -0.190 4.130 4.320 0.000 0.000 0.264 231 K C -0.134 176.466 176.600 0.000 0.000 1.008 231 K CA 0.334 56.620 56.287 -0.001 0.000 0.740 231 K CB -1.666 30.831 32.500 -0.005 0.000 1.273 231 K HN 0.280 nan 8.250 nan 0.000 0.477 232 A N 0.430 123.254 122.820 0.007 0.000 2.287 232 A HA 0.187 4.507 4.320 0.000 0.000 0.273 232 A C 0.951 178.544 177.584 0.014 0.000 1.091 232 A CA -0.304 51.743 52.037 0.016 0.000 0.817 232 A CB 0.355 19.373 19.000 0.030 0.000 1.069 232 A HN 0.285 nan 8.150 nan 0.000 0.492 233 D N -1.159 119.260 120.400 0.031 0.000 2.346 233 D HA 0.202 4.842 4.640 0.000 0.000 0.206 233 D C -0.293 176.016 176.300 0.015 0.000 1.001 233 D CA 0.818 54.836 54.000 0.030 0.000 0.871 233 D CB 0.418 41.253 40.800 0.058 0.000 0.943 233 D HN 0.287 nan 8.370 nan 0.000 0.518 234 L N -0.599 120.641 121.223 0.028 0.000 2.612 234 L HA 0.560 4.900 4.340 0.000 0.000 0.256 234 L C -1.476 175.401 176.870 0.011 0.000 0.949 234 L CA -0.531 54.299 54.840 -0.017 0.000 0.867 234 L CB 2.258 44.285 42.059 -0.053 0.000 1.417 234 L HN -0.129 nan 8.230 nan 0.000 0.414 235 G N 3.741 112.540 108.800 -0.001 0.000 2.590 235 G HA2 0.708 4.668 3.960 0.000 0.000 0.310 235 G HA3 0.708 4.668 3.960 0.000 0.000 0.310 235 G C -1.449 173.464 174.900 0.020 0.000 1.347 235 G CA -0.463 44.647 45.100 0.017 0.000 0.963 235 G HN 0.597 nan 8.290 nan 0.000 0.494 236 I N 1.402 121.998 120.570 0.043 0.000 2.447 236 I HA 0.402 4.572 4.170 0.000 0.000 0.287 236 I C -0.143 175.994 176.117 0.034 0.000 1.023 236 I CA -0.706 60.625 61.300 0.051 0.000 1.083 236 I CB 2.209 40.289 38.000 0.133 0.000 1.245 236 I HN 0.417 nan 8.210 nan 0.000 0.434 237 S N 7.143 122.834 115.700 -0.016 0.000 2.473 237 S HA 0.780 5.250 4.470 0.000 0.000 0.307 237 S C -0.725 173.823 174.600 -0.086 0.000 1.094 237 S CA -0.480 57.697 58.200 -0.039 0.000 1.070 237 S CB 0.818 63.999 63.200 -0.032 0.000 1.019 237 S HN 0.449 nan 8.310 nan 0.000 0.480 238 L N 3.467 124.626 121.223 -0.107 0.000 2.322 238 L HA 0.625 4.965 4.340 0.000 0.000 0.269 238 L C 0.009 176.827 176.870 -0.086 0.000 1.012 238 L CA -1.148 53.607 54.840 -0.141 0.000 0.815 238 L CB 1.420 43.345 42.059 -0.223 0.000 1.295 238 L HN 0.656 nan 8.230 nan 0.000 0.438 239 D N 0.258 120.614 120.400 -0.073 0.000 2.506 239 D HA 0.154 4.794 4.640 0.000 0.000 0.272 239 D C 1.187 177.491 176.300 0.005 0.000 1.214 239 D CA -0.138 53.854 54.000 -0.014 0.000 1.067 239 D CB 0.583 41.391 40.800 0.013 0.000 1.117 239 D HN 0.544 nan 8.370 nan 0.000 0.578 240 G N -0.222 108.608 108.800 0.049 0.000 2.547 240 G HA2 -0.311 3.649 3.960 0.000 0.000 0.221 240 G HA3 -0.311 3.649 3.960 0.000 0.000 0.221 240 G C 0.890 175.814 174.900 0.039 0.000 1.140 240 G CA 1.676 46.808 45.100 0.053 0.000 0.760 240 G HN 0.758 nan 8.290 nan 0.000 0.583 241 D N -1.119 119.308 120.400 0.045 0.000 2.398 241 D HA 0.386 5.026 4.640 0.000 0.000 0.210 241 D C 1.303 177.609 176.300 0.010 0.000 1.094 241 D CA 0.585 54.608 54.000 0.037 0.000 0.839 241 D CB -0.289 40.551 40.800 0.068 0.000 0.963 241 D HN 0.823 nan 8.370 nan 0.000 0.506 242 A N 1.630 124.440 122.820 -0.018 0.000 2.872 242 A HA -0.205 4.115 4.320 0.000 0.000 0.273 242 A C 0.973 178.528 177.584 -0.047 0.000 1.442 242 A CA 1.211 53.204 52.037 -0.073 0.000 0.801 242 A CB -2.381 16.548 19.000 -0.118 0.000 1.031 242 A HN 0.525 nan 8.150 nan 0.000 0.582 243 D N -1.141 119.264 120.400 0.008 0.000 2.349 243 D HA 0.117 4.758 4.640 0.000 0.000 0.214 243 D C 0.627 176.917 176.300 -0.017 0.000 1.063 243 D CA 0.362 54.402 54.000 0.068 0.000 0.847 243 D CB 0.039 40.958 40.800 0.197 0.000 0.933 243 D HN 0.722 nan 8.370 nan 0.000 0.513 244 R N 0.155 120.555 120.500 -0.166 0.000 2.664 244 R HA 0.699 5.039 4.340 0.000 0.000 0.286 244 R C -0.768 175.421 176.300 -0.186 0.000 0.967 244 R CA -0.850 55.070 56.100 -0.300 0.000 0.933 244 R CB 2.581 32.636 30.300 -0.408 0.000 1.146 244 R HN 0.085 nan 8.270 nan 0.000 0.468 245 I N 2.771 123.245 120.570 -0.160 0.000 2.569 245 I HA 0.434 4.604 4.170 0.000 0.000 0.290 245 I C -1.429 174.628 176.117 -0.099 0.000 1.088 245 I CA -0.919 60.303 61.300 -0.130 0.000 1.047 245 I CB 1.505 39.432 38.000 -0.122 0.000 1.237 245 I HN 0.465 nan 8.210 nan 0.000 0.421 246 I N 7.963 128.486 120.570 -0.079 0.000 2.545 246 I HA 0.467 4.637 4.170 0.000 0.000 0.292 246 I C -0.099 175.999 176.117 -0.032 0.000 1.040 246 I CA -0.577 60.693 61.300 -0.050 0.000 1.068 246 I CB 1.784 39.758 38.000 -0.043 0.000 1.251 246 I HN 0.553 nan 8.210 nan 0.000 0.424 247 I N 3.719 124.280 120.570 -0.015 0.000 2.982 247 I HA 0.849 5.019 4.170 0.000 0.000 0.312 247 I C -1.072 175.046 176.117 0.000 0.000 1.041 247 I CA -0.851 60.447 61.300 -0.002 0.000 1.053 247 I CB 2.352 40.361 38.000 0.015 0.000 1.248 247 I HN 0.173 nan 8.210 nan 0.000 0.471 248 V N 2.740 122.650 119.914 -0.006 0.000 2.709 248 V HA 0.285 4.405 4.120 0.000 0.000 0.308 248 V C -0.729 175.346 176.094 -0.031 0.000 1.062 248 V CA -0.473 61.821 62.300 -0.010 0.000 0.901 248 V CB 1.823 33.644 31.823 -0.004 0.000 1.003 248 V HN 1.025 nan 8.190 nan 0.000 0.425 249 D N 3.262 123.642 120.400 -0.034 0.000 2.398 249 D HA 0.070 4.710 4.640 0.000 0.000 0.264 249 D C 1.191 177.467 176.300 -0.041 0.000 1.263 249 D CA -0.219 53.745 54.000 -0.060 0.000 1.037 249 D CB 0.425 41.199 40.800 -0.044 0.000 1.101 249 D HN 0.579 nan 8.370 nan 0.000 0.551 250 E N -0.210 119.965 120.200 -0.041 0.000 2.409 250 E HA -0.200 4.150 4.350 0.000 0.000 0.198 250 E C 0.305 176.897 176.600 -0.014 0.000 1.024 250 E CA 0.863 57.249 56.400 -0.023 0.000 0.861 250 E CB -0.798 28.890 29.700 -0.021 0.000 0.788 250 E HN 0.608 nan 8.360 nan 0.000 0.521 251 N N 0.056 118.748 118.700 -0.013 0.000 2.299 251 N HA 0.164 4.905 4.740 0.000 0.000 0.187 251 N C 0.710 176.217 175.510 -0.005 0.000 1.099 251 N CA 0.328 53.373 53.050 -0.008 0.000 0.867 251 N CB 0.841 39.323 38.487 -0.008 0.000 0.974 251 N HN 0.346 nan 8.380 nan 0.000 0.477 252 G N 0.661 109.458 108.800 -0.006 0.000 2.141 252 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 252 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 252 G C -0.290 174.610 174.900 -0.000 0.000 0.982 252 G CA -0.339 44.760 45.100 -0.002 0.000 0.662 252 G HN 0.176 nan 8.290 nan 0.000 0.527 253 Q N 0.658 120.457 119.800 -0.001 0.000 2.288 253 Q HA 0.316 4.656 4.340 0.000 0.000 0.258 253 Q C 0.440 176.444 176.000 0.007 0.000 0.957 253 Q CA -0.220 55.585 55.803 0.003 0.000 0.919 253 Q CB 1.490 30.229 28.738 0.003 0.000 1.185 253 Q HN 0.726 nan 8.270 nan 0.000 0.408 254 E N 3.287 123.494 120.200 0.012 0.000 2.360 254 E HA 0.184 4.534 4.350 0.000 0.000 0.269 254 E C -0.894 175.723 176.600 0.028 0.000 1.022 254 E CA -0.139 56.270 56.400 0.015 0.000 0.887 254 E CB 0.532 30.241 29.700 0.015 0.000 0.990 254 E HN 0.470 nan 8.360 nan 0.000 0.426 255 I N 4.957 125.544 120.570 0.029 0.000 2.411 255 I HA 0.164 4.334 4.170 0.000 0.000 0.284 255 I C -0.223 175.910 176.117 0.026 0.000 1.012 255 I CA -0.981 60.347 61.300 0.047 0.000 1.119 255 I CB 1.217 39.251 38.000 0.058 0.000 1.261 255 I HN 0.600 nan 8.210 nan 0.000 0.448 256 D N 4.504 124.920 120.400 0.028 0.000 2.478 256 D HA 0.199 4.839 4.640 0.000 0.000 0.274 256 D C 1.502 177.784 176.300 -0.030 0.000 1.234 256 D CA -0.323 53.678 54.000 0.001 0.000 1.069 256 D CB 0.386 41.194 40.800 0.014 0.000 1.113 256 D HN 0.447 nan 8.370 nan 0.000 0.571 257 G N -0.807 107.971 108.800 -0.036 0.000 2.469 257 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 257 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 257 G C 1.099 175.947 174.900 -0.086 0.000 1.150 257 G CA 1.029 46.105 45.100 -0.040 0.000 0.763 257 G HN 0.495 nan 8.290 nan 0.000 0.561 258 D N 0.599 120.908 120.400 -0.152 0.000 2.104 258 D HA -0.080 4.560 4.640 0.000 0.000 0.194 258 D C 2.674 178.534 176.300 -0.734 0.000 0.994 258 D CA 1.439 55.178 54.000 -0.435 0.000 0.830 258 D CB -0.862 39.642 40.800 -0.494 0.000 0.959 258 D HN 0.311 nan 8.370 nan 0.000 0.452 259 G N 0.508 109.048 108.800 -0.433 0.000 2.402 259 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 259 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 259 G C 1.836 176.711 174.900 -0.042 0.000 1.162 259 G CA 0.302 45.320 45.100 -0.137 0.000 0.777 259 G HN 0.259 nan 8.290 nan 0.000 0.539 260 I N -0.076 120.467 120.570 -0.045 0.000 2.179 260 I HA -0.116 4.055 4.170 0.000 0.000 0.242 260 I C 2.565 178.680 176.117 -0.004 0.000 1.088 260 I CA 0.552 61.841 61.300 -0.018 0.000 1.357 260 I CB -0.162 37.816 38.000 -0.036 0.000 1.051 260 I HN 0.154 nan 8.210 nan 0.000 0.409 261 L N 1.214 122.430 121.223 -0.012 0.000 2.083 261 L HA -0.245 4.095 4.340 0.000 0.000 0.209 261 L C 2.107 179.060 176.870 0.138 0.000 1.083 261 L CA 1.979 56.850 54.840 0.051 0.000 0.752 261 L CB -0.854 41.241 42.059 0.060 0.000 0.899 261 L HN 0.251 nan 8.230 nan 0.000 0.433 262 N N -0.482 118.289 118.700 0.119 0.000 2.166 262 N HA -0.195 4.545 4.740 0.000 0.000 0.186 262 N C 1.775 177.433 175.510 0.246 0.000 1.019 262 N CA 1.773 54.969 53.050 0.243 0.000 0.856 262 N CB -0.220 38.347 38.487 0.133 0.000 0.993 262 N HN 0.492 nan 8.380 nan 0.000 0.426 263 I N 0.100 120.785 120.570 0.191 0.000 2.202 263 I HA -0.240 3.930 4.170 0.000 0.000 0.242 263 I C 1.895 178.162 176.117 0.250 0.000 1.091 263 I CA 0.792 62.244 61.300 0.252 0.000 1.368 263 I CB -0.328 37.776 38.000 0.174 0.000 1.058 263 I HN 0.198 nan 8.210 nan 0.000 0.410 264 L N 0.733 122.029 121.223 0.122 0.000 2.079 264 L HA -0.210 4.130 4.340 0.000 0.000 0.210 264 L C 2.898 179.853 176.870 0.140 0.000 1.081 264 L CA 1.320 56.215 54.840 0.091 0.000 0.752 264 L CB -0.889 41.191 42.059 0.035 0.000 0.896 264 L HN 0.256 nan 8.230 nan 0.000 0.433 265 A N -0.178 122.742 122.820 0.167 0.000 1.902 265 A HA -0.241 4.079 4.320 0.000 0.000 0.217 265 A C 2.222 179.882 177.584 0.127 0.000 1.181 265 A CA 1.513 53.641 52.037 0.152 0.000 0.623 265 A CB -0.458 18.706 19.000 0.273 0.000 0.818 265 A HN 0.489 nan 8.150 nan 0.000 0.443 266 Q N -2.166 117.727 119.800 0.155 0.000 2.291 266 Q HA -0.109 4.231 4.340 0.000 0.000 0.205 266 Q C -0.057 175.765 176.000 -0.297 0.000 0.970 266 Q CA 1.101 56.880 55.803 -0.040 0.000 0.876 266 Q CB -0.075 28.655 28.738 -0.014 0.000 0.935 266 Q HN 0.874 nan 8.270 nan 0.000 0.455 267 Y N -0.842 119.499 120.300 0.067 0.000 2.634 267 Y HA 0.146 4.697 4.550 0.000 0.000 0.292 267 Y C 1.398 177.303 175.900 0.008 0.000 0.996 267 Y CA -0.321 57.801 58.100 0.037 0.000 1.165 267 Y CB 0.422 38.891 38.460 0.015 0.000 1.194 267 Y HN 0.081 nan 8.280 nan 0.000 0.585 268 S N -1.537 114.224 115.700 0.101 0.000 2.419 268 S HA -0.196 4.274 4.470 0.000 0.000 0.233 268 S C 1.357 175.998 174.600 0.067 0.000 1.016 268 S CA 1.739 59.980 58.200 0.069 0.000 0.974 268 S CB 0.010 63.231 63.200 0.035 0.000 0.786 268 S HN 0.369 nan 8.310 nan 0.000 0.492 269 D N 1.774 122.219 120.400 0.076 0.000 2.117 269 D HA 0.096 4.736 4.640 0.000 0.000 0.198 269 D C 1.756 178.115 176.300 0.097 0.000 0.982 269 D CA 0.897 54.949 54.000 0.087 0.000 0.828 269 D CB -0.371 40.484 40.800 0.092 0.000 0.967 269 D HN 0.465 nan 8.370 nan 0.000 0.464 270 I N 0.209 120.836 120.570 0.095 0.000 2.756 270 I HA -0.172 3.998 4.170 0.000 0.000 0.262 270 I C 1.258 177.271 176.117 -0.173 0.000 1.225 270 I CA 0.370 61.649 61.300 -0.035 0.000 1.472 270 I CB 0.138 38.132 38.000 -0.009 0.000 1.094 270 I HN 0.009 nan 8.210 nan 0.000 0.454 271 C N 0.892 120.174 119.300 -0.030 0.000 2.693 271 C HA 0.427 4.887 4.460 0.000 0.000 0.286 271 C C 1.837 176.875 174.990 0.079 0.000 1.277 271 C CA 0.295 59.324 59.018 0.019 0.000 1.705 271 C CB -1.091 26.672 27.740 0.038 0.000 1.879 271 C HN 0.781 nan 8.230 nan 0.000 0.607 272 G N 0.279 109.114 108.800 0.058 0.000 2.258 272 G HA2 0.213 4.173 3.960 0.000 0.000 0.233 272 G HA3 0.213 4.173 3.960 0.000 0.000 0.233 272 G C 0.476 175.425 174.900 0.082 0.000 1.006 272 G CA 0.026 45.175 45.100 0.083 0.000 0.620 272 G HN 1.775 nan 8.290 nan 0.000 0.511 273 G N -2.300 106.545 108.800 0.076 0.000 2.576 273 G HA2 0.553 4.513 3.960 0.000 0.000 0.686 273 G HA3 0.553 4.513 3.960 0.000 0.000 0.686 273 G C -0.516 174.422 174.900 0.063 0.000 1.242 273 G CA 0.864 46.003 45.100 0.064 0.000 0.819 273 G HN 2.166 nan 8.290 nan 0.000 0.655 274 T N -0.383 114.193 114.554 0.038 0.000 3.225 274 T HA 0.490 4.840 4.350 0.000 0.000 0.356 274 T C 0.852 175.529 174.700 -0.039 0.000 1.460 274 T CA 0.185 62.298 62.100 0.022 0.000 1.126 274 T CB 1.042 69.909 68.868 -0.001 0.000 1.321 274 T HN 0.647 nan 8.240 nan 0.000 0.478 275 N N 1.442 120.133 118.700 -0.016 0.000 2.416 275 N HA 0.330 5.070 4.740 0.000 0.000 0.177 275 N C 0.785 176.014 175.510 -0.467 0.000 1.036 275 N CA 0.255 53.267 53.050 -0.063 0.000 0.901 275 N CB 0.308 38.916 38.487 0.202 0.000 0.976 275 N HN 0.734 nan 8.380 nan 0.000 0.444 276 G N -0.424 107.754 108.800 -1.036 0.000 2.600 276 G HA2 0.512 4.472 3.960 0.000 0.000 0.293 276 G HA3 0.512 4.472 3.960 0.000 0.000 0.293 276 G C -1.936 172.428 174.900 -0.893 0.000 1.408 276 G CA -0.556 43.696 45.100 -1.413 0.000 0.782 276 G HN -0.152 nan 8.290 nan 0.000 0.482 277 I N 0.641 120.875 120.570 -0.559 0.000 2.509 277 I HA 0.465 4.635 4.170 0.000 0.000 0.293 277 I C -0.368 175.671 176.117 -0.130 0.000 1.020 277 I CA -0.892 60.255 61.300 -0.256 0.000 1.088 277 I CB 1.634 39.409 38.000 -0.375 0.000 1.267 277 I HN 0.158 nan 8.210 nan 0.000 0.430 278 V N 5.519 125.418 119.914 -0.026 0.000 2.370 278 V HA 0.697 4.817 4.120 0.000 0.000 0.283 278 V C 0.670 176.728 176.094 -0.060 0.000 1.023 278 V CA -0.266 61.982 62.300 -0.087 0.000 0.857 278 V CB 1.234 33.083 31.823 0.044 0.000 0.985 278 V HN 0.990 nan 8.190 nan 0.000 0.443 279 G N 3.582 112.243 108.800 -0.230 0.000 3.008 279 G HA2 0.826 4.786 3.960 0.000 0.000 0.181 279 G HA3 0.826 4.786 3.960 0.000 0.000 0.181 279 G C -0.131 174.772 174.900 0.005 0.000 1.309 279 G CA 0.227 45.366 45.100 0.066 0.000 1.009 279 G HN 0.760 nan 8.290 nan 0.000 0.584 280 T N -2.965 111.659 114.554 0.116 0.000 2.716 280 T HA 0.546 4.896 4.350 0.000 0.000 0.286 280 T C -0.355 174.413 174.700 0.112 0.000 1.052 280 T CA -0.726 61.422 62.100 0.080 0.000 1.024 280 T CB 1.567 70.493 68.868 0.098 0.000 1.349 280 T HN 0.403 nan 8.240 nan 0.000 0.525 287 Y N 2.672 122.827 120.300 -0.242 0.000 2.263 287 Y HA 0.132 4.682 4.550 0.000 0.000 0.292 287 Y C 2.507 178.027 175.900 -0.633 0.000 1.130 287 Y CA 1.478 59.296 58.100 -0.469 0.000 1.179 287 Y CB -0.177 38.039 38.460 -0.406 0.000 0.998 287 Y HN 0.384 nan 8.280 nan 0.000 0.532 288 E N 0.383 120.415 120.200 -0.281 0.000 2.077 288 E HA -0.221 4.130 4.350 0.000 0.000 0.193 288 E C 1.605 178.132 176.600 -0.123 0.000 0.989 288 E CA 1.287 57.516 56.400 -0.286 0.000 0.800 288 E CB -0.041 29.595 29.700 -0.107 0.000 0.746 288 E HN 0.405 nan 8.360 nan 0.000 0.452 289 N N -0.116 118.522 118.700 -0.103 0.000 2.188 289 N HA -0.164 4.576 4.740 0.000 0.000 0.184 289 N C 1.667 177.137 175.510 -0.067 0.000 1.018 289 N CA 1.227 54.239 53.050 -0.063 0.000 0.858 289 N CB -0.560 37.890 38.487 -0.061 0.000 0.989 289 N HN 0.340 nan 8.380 nan 0.000 0.426 290 H N -0.169 118.759 119.070 -0.237 0.000 2.326 290 H HA -0.066 4.490 4.556 0.000 0.000 0.301 290 H C 1.402 176.623 175.328 -0.178 0.000 1.081 290 H CA 1.666 57.566 56.048 -0.246 0.000 1.334 290 H CB -0.230 29.325 29.762 -0.346 0.000 1.385 290 H HN 0.152 nan 8.280 nan 0.000 0.504 291 Y N 0.526 120.753 120.300 -0.121 0.000 2.128 291 Y HA -0.189 4.361 4.550 0.000 0.000 0.284 291 Y C 2.940 178.762 175.900 -0.130 0.000 1.154 291 Y CA 1.621 59.630 58.100 -0.151 0.000 1.149 291 Y CB -0.765 37.623 38.460 -0.120 0.000 0.976 291 Y HN 0.189 nan 8.280 nan 0.000 0.505 292 R N 0.518 121.056 120.500 0.063 0.000 2.091 292 R HA -0.179 4.161 4.340 0.000 0.000 0.238 292 R C 2.300 178.584 176.300 -0.026 0.000 1.136 292 R CA 1.467 57.585 56.100 0.029 0.000 0.959 292 R CB -0.496 29.824 30.300 0.034 0.000 0.856 292 R HN 0.290 nan 8.270 nan 0.000 0.437 293 A N 0.629 123.403 122.820 -0.077 0.000 2.019 293 A HA -0.092 4.228 4.320 0.000 0.000 0.219 293 A C 1.359 178.870 177.584 -0.121 0.000 1.164 293 A CA 1.423 53.402 52.037 -0.096 0.000 0.644 293 A CB -0.288 18.648 19.000 -0.107 0.000 0.805 293 A HN 0.497 nan 8.150 nan 0.000 0.449 294 N N -0.202 118.396 118.700 -0.171 0.000 2.235 294 N HA 0.029 4.769 4.740 0.000 0.000 0.209 294 N C -0.585 174.884 175.510 -0.069 0.000 1.122 294 N CA 0.026 52.988 53.050 -0.146 0.000 0.845 294 N CB 0.417 38.763 38.487 -0.235 0.000 1.004 294 N HN 0.158 nan 8.380 nan 0.000 0.499 295 K N 0.433 120.809 120.400 -0.041 0.000 3.069 295 K HA -0.171 4.149 4.320 0.000 0.000 0.267 295 K C -0.320 176.271 176.600 -0.016 0.000 1.082 295 K CA 0.624 56.900 56.287 -0.018 0.000 0.782 295 K CB -2.183 30.306 32.500 -0.020 0.000 1.230 295 K HN 0.407 nan 8.250 nan 0.000 0.488 296 I N 2.068 122.637 120.570 -0.001 0.000 2.304 296 I HA 0.143 4.314 4.170 0.000 0.000 0.291 296 I C -1.869 174.228 176.117 -0.034 0.000 1.018 296 I CA -2.271 59.010 61.300 -0.031 0.000 1.260 296 I CB 1.055 39.056 38.000 0.001 0.000 1.390 296 I HN -0.201 nan 8.210 nan 0.000 0.475 297 P HA 0.012 nan 4.420 nan 0.000 0.265 297 P C -0.992 176.263 177.300 -0.074 0.000 1.193 297 P CA 0.249 63.309 63.100 -0.065 0.000 0.765 297 P CB 0.287 31.925 31.700 -0.102 0.000 0.823 298 F N 4.182 124.051 119.950 -0.135 0.000 2.556 298 F HA 0.620 5.147 4.527 0.000 0.000 0.314 298 F C -1.268 174.490 175.800 -0.071 0.000 1.106 298 F CA -0.996 56.916 58.000 -0.147 0.000 0.911 298 F CB 1.221 40.191 39.000 -0.050 0.000 1.190 298 F HN 0.113 nan 8.300 nan 0.000 0.448 299 I N 5.712 125.724 120.570 -0.930 0.000 2.498 299 I HA 0.443 4.613 4.170 0.000 0.000 0.290 299 I C -0.705 174.872 176.117 -0.901 0.000 1.032 299 I CA -0.944 59.924 61.300 -0.722 0.000 1.073 299 I CB 2.249 39.958 38.000 -0.484 0.000 1.251 299 I HN 0.512 nan 8.210 nan 0.000 0.426 300 R N 3.416 123.594 120.500 -0.538 0.000 2.202 300 R HA 0.361 4.701 4.340 0.000 0.000 0.334 300 R C -0.071 176.137 176.300 -0.152 0.000 1.036 300 R CA -0.213 55.714 56.100 -0.289 0.000 0.878 300 R CB 1.656 31.912 30.300 -0.074 0.000 1.067 300 R HN 0.581 nan 8.270 nan 0.000 0.457 301 S N 1.464 117.106 115.700 -0.097 0.000 2.632 301 S HA 0.068 4.538 4.470 0.000 0.000 0.267 301 S C 0.459 175.028 174.600 -0.052 0.000 1.276 301 S CA -0.570 57.609 58.200 -0.034 0.000 0.998 301 S CB 0.765 63.989 63.200 0.040 0.000 0.953 301 S HN 0.541 nan 8.310 nan 0.000 0.547 302 K N 2.771 123.084 120.400 -0.146 0.000 3.006 302 K HA 0.225 4.545 4.320 0.000 0.000 0.265 302 K C -0.373 176.122 176.600 -0.174 0.000 1.279 302 K CA 0.130 56.241 56.287 -0.292 0.000 1.229 302 K CB -1.402 30.720 32.500 -0.630 0.000 1.555 302 K HN 0.776 nan 8.250 nan 0.000 0.300 303 V N -0.513 119.411 119.914 0.016 0.000 4.438 303 V HA -0.238 3.882 4.120 0.000 0.000 0.425 303 V C 0.691 176.917 176.094 0.219 0.000 0.682 303 V CA 0.459 62.823 62.300 0.106 0.000 1.725 303 V CB -2.331 29.536 31.823 0.074 0.000 2.088 303 V HN 0.838 nan 8.190 nan 0.000 0.484 304 G N 3.525 112.427 108.800 0.170 0.000 2.692 304 G HA2 -0.348 3.612 3.960 0.000 0.000 0.339 304 G HA3 -0.348 3.612 3.960 0.000 0.000 0.339 304 G C 0.237 175.194 174.900 0.096 0.000 1.226 304 G CA 1.157 46.325 45.100 0.113 0.000 0.979 304 G HN 2.341 nan 8.290 nan 0.000 0.549 305 D N 1.181 121.585 120.400 0.006 0.000 3.498 305 D HA -0.154 4.486 4.640 0.000 0.000 0.192 305 D C 1.528 177.537 176.300 -0.485 0.000 1.262 305 D CA 1.774 55.654 54.000 -0.201 0.000 0.658 305 D CB -0.683 40.014 40.800 -0.172 0.000 0.962 305 D HN 0.944 nan 8.370 nan 0.000 0.432 306 R N -0.029 120.308 120.500 -0.270 0.000 4.018 306 R HA -0.358 3.982 4.340 0.000 0.000 0.353 306 R C 0.549 176.722 176.300 -0.212 0.000 1.214 306 R CA 1.462 57.421 56.100 -0.236 0.000 1.059 306 R CB -1.484 28.659 30.300 -0.263 0.000 1.512 306 R HN 0.440 nan 8.270 nan 0.000 0.566 307 Y N -0.829 119.459 120.300 -0.020 0.000 2.337 307 Y HA -0.047 4.503 4.550 0.000 0.000 0.293 307 Y C 2.482 178.379 175.900 -0.005 0.000 1.123 307 Y CA 1.235 59.325 58.100 -0.017 0.000 1.201 307 Y CB -0.062 38.391 38.460 -0.011 0.000 1.011 307 Y HN -0.028 nan 8.280 nan 0.000 0.545 308 V N -0.060 119.941 119.914 0.145 0.000 2.343 308 V HA -0.280 3.841 4.120 0.000 0.000 0.247 308 V C 2.322 178.466 176.094 0.085 0.000 1.051 308 V CA 1.748 64.109 62.300 0.102 0.000 1.036 308 V CB -0.825 31.051 31.823 0.089 0.000 0.654 308 V HN 0.349 nan 8.190 nan 0.000 0.451 309 L N 0.216 121.477 121.223 0.063 0.000 2.093 309 L HA -0.110 4.230 4.340 0.000 0.000 0.208 309 L C 2.292 179.157 176.870 -0.009 0.000 1.085 309 L CA 1.855 56.726 54.840 0.052 0.000 0.755 309 L CB -0.772 41.332 42.059 0.076 0.000 0.904 309 L HN 0.358 nan 8.230 nan 0.000 0.435 310 E N -0.630 119.561 120.200 -0.015 0.000 2.150 310 E HA -0.201 4.149 4.350 0.000 0.000 0.193 310 E C 1.555 178.132 176.600 -0.040 0.000 0.985 310 E CA 1.210 57.580 56.400 -0.049 0.000 0.814 310 E CB -0.014 29.678 29.700 -0.012 0.000 0.752 310 E HN 0.550 nan 8.360 nan 0.000 0.466 311 D N 0.273 120.697 120.400 0.041 0.000 2.194 311 D HA -0.041 4.599 4.640 0.000 0.000 0.204 311 D C 1.990 178.366 176.300 0.127 0.000 0.964 311 D CA 0.437 54.501 54.000 0.107 0.000 0.846 311 D CB 0.052 40.967 40.800 0.192 0.000 0.962 311 D HN 0.138 nan 8.370 nan 0.000 0.490 312 L N 0.258 121.531 121.223 0.083 0.000 2.017 312 L HA -0.154 4.186 4.340 0.000 0.000 0.208 312 L C 2.486 179.355 176.870 -0.002 0.000 1.073 312 L CA 0.757 55.651 54.840 0.089 0.000 0.745 312 L CB -0.337 41.787 42.059 0.108 0.000 0.894 312 L HN -0.056 nan 8.230 nan 0.000 0.432 313 V N 0.069 119.943 119.914 -0.067 0.000 2.343 313 V HA -0.323 3.797 4.120 0.000 0.000 0.247 313 V C 2.541 178.523 176.094 -0.187 0.000 1.051 313 V CA 2.019 64.239 62.300 -0.133 0.000 1.036 313 V CB -0.578 31.117 31.823 -0.213 0.000 0.654 313 V HN 0.464 nan 8.190 nan 0.000 0.451 314 K N -0.617 119.626 120.400 -0.262 0.000 2.063 314 K HA -0.208 4.112 4.320 0.000 0.000 0.208 314 K C 1.976 178.231 176.600 -0.574 0.000 1.048 314 K CA 2.045 58.063 56.287 -0.448 0.000 0.928 314 K CB -0.225 31.903 32.500 -0.619 0.000 0.713 314 K HN 0.539 nan 8.250 nan 0.000 0.442 315 Y N -0.509 119.592 120.300 -0.331 0.000 2.482 315 Y HA 0.238 4.788 4.550 0.000 0.000 0.270 315 Y C 1.205 176.768 175.900 -0.561 0.000 1.152 315 Y CA 0.411 58.174 58.100 -0.563 0.000 1.292 315 Y CB 0.729 38.594 38.460 -0.991 0.000 1.070 315 Y HN 0.333 nan 8.280 nan 0.000 0.528 316 G N -0.279 108.397 108.800 -0.207 0.000 2.198 316 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 316 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 316 G C -0.487 174.492 174.900 0.132 0.000 1.042 316 G CA -0.212 44.861 45.100 -0.045 0.000 0.791 316 G HN 0.193 nan 8.290 nan 0.000 0.502 317 Y N -0.934 119.413 120.300 0.078 0.000 2.432 317 Y HA 0.675 5.225 4.550 0.000 0.000 0.322 317 Y C 1.348 177.283 175.900 0.058 0.000 1.246 317 Y CA -1.696 56.440 58.100 0.059 0.000 1.268 317 Y CB 0.970 39.456 38.460 0.043 0.000 1.276 317 Y HN -0.058 nan 8.280 nan 0.000 0.499 318 K N 0.726 121.262 120.400 0.226 0.000 2.387 318 K HA 0.343 4.663 4.320 0.000 0.000 0.197 318 K C -0.146 176.539 176.600 0.142 0.000 1.127 318 K CA 0.507 56.889 56.287 0.158 0.000 0.950 318 K CB 0.795 33.373 32.500 0.131 0.000 1.017 318 K HN 0.512 nan 8.250 nan 0.000 0.519 319 I N 1.060 121.700 120.570 0.117 0.000 2.362 319 I HA 0.409 4.579 4.170 0.000 0.000 0.289 319 I C 0.061 176.230 176.117 0.087 0.000 0.994 319 I CA -0.728 60.631 61.300 0.098 0.000 1.158 319 I CB 2.011 40.054 38.000 0.072 0.000 1.315 319 I HN -0.016 nan 8.210 nan 0.000 0.451 320 G N 3.168 112.029 108.800 0.101 0.000 2.692 320 G HA2 0.839 4.799 3.960 0.000 0.000 0.291 320 G HA3 0.839 4.799 3.960 0.000 0.000 0.291 320 G C -1.143 173.818 174.900 0.103 0.000 1.423 320 G CA -0.639 44.518 45.100 0.095 0.000 0.843 320 G HN 0.881 nan 8.290 nan 0.000 0.486 321 G N -0.919 107.943 108.800 0.105 0.000 2.441 321 G HA2 0.679 4.639 3.960 0.000 0.000 0.294 321 G HA3 0.679 4.639 3.960 0.000 0.000 0.294 321 G C -1.350 173.618 174.900 0.113 0.000 1.393 321 G CA -0.011 45.155 45.100 0.110 0.000 0.796 321 G HN 1.032 nan 8.290 nan 0.000 0.494 322 E N -1.621 118.648 120.200 0.114 0.000 2.429 322 E HA 0.568 4.918 4.350 0.000 0.000 0.276 322 E C 1.046 177.692 176.600 0.076 0.000 0.953 322 E CA -0.101 56.365 56.400 0.110 0.000 0.787 322 E CB 1.556 31.335 29.700 0.133 0.000 1.307 322 E HN 0.708 nan 8.360 nan 0.000 0.458 323 S N 1.062 116.803 115.700 0.067 0.000 2.383 323 S HA -0.211 4.260 4.470 0.000 0.000 0.229 323 S C 1.755 176.364 174.600 0.015 0.000 1.030 323 S CA 1.626 59.848 58.200 0.037 0.000 1.002 323 S CB -0.643 62.589 63.200 0.055 0.000 0.829 323 S HN 0.463 nan 8.310 nan 0.000 0.467 324 S N 1.134 116.851 115.700 0.028 0.000 2.407 324 S HA 0.102 4.572 4.470 0.000 0.000 0.235 324 S C 1.663 176.184 174.600 -0.131 0.000 1.036 324 S CA 1.409 59.588 58.200 -0.034 0.000 1.013 324 S CB -0.851 62.375 63.200 0.044 0.000 0.820 324 S HN 1.284 nan 8.310 nan 0.000 0.476 325 G N -0.319 108.424 108.800 -0.095 0.000 2.192 325 G HA2 -0.166 3.794 3.960 0.000 0.000 0.193 325 G HA3 -0.166 3.794 3.960 0.000 0.000 0.193 325 G C -0.298 174.512 174.900 -0.149 0.000 0.999 325 G CA -0.371 44.649 45.100 -0.134 0.000 0.659 325 G HN 0.592 nan 8.290 nan 0.000 0.503 326 H N 0.366 119.439 119.070 0.005 0.000 2.944 326 H HA 0.493 5.049 4.556 0.000 0.000 0.278 326 H C 0.043 175.395 175.328 0.040 0.000 1.083 326 H CA 0.144 56.207 56.048 0.025 0.000 1.479 326 H CB 1.191 30.973 29.762 0.034 0.000 1.486 326 H HN 0.170 nan 8.280 nan 0.000 0.493 327 V N 5.994 125.993 119.914 0.141 0.000 2.540 327 V HA 0.328 4.448 4.120 0.000 0.000 0.302 327 V C 0.066 176.247 176.094 0.144 0.000 1.035 327 V CA -0.709 61.663 62.300 0.119 0.000 0.873 327 V CB 1.702 33.570 31.823 0.075 0.000 0.992 327 V HN 0.640 nan 8.190 nan 0.000 0.428 328 I N 4.127 124.781 120.570 0.141 0.000 2.436 328 I HA 0.479 4.649 4.170 0.000 0.000 0.289 328 I C -0.497 175.710 176.117 0.150 0.000 1.010 328 I CA -0.459 60.926 61.300 0.142 0.000 1.098 328 I CB 1.975 40.056 38.000 0.135 0.000 1.266 328 I HN 0.510 nan 8.210 nan 0.000 0.434 329 N N 6.830 125.626 118.700 0.159 0.000 2.569 329 N HA 0.342 5.082 4.740 0.000 0.000 0.254 329 N C 0.200 175.781 175.510 0.118 0.000 1.004 329 N CA -0.383 52.774 53.050 0.179 0.000 0.904 329 N CB 1.511 40.195 38.487 0.328 0.000 1.165 329 N HN 0.631 nan 8.380 nan 0.000 0.513 330 L N 2.548 123.844 121.223 0.122 0.000 2.551 330 L HA 0.014 4.354 4.340 0.000 0.000 0.228 330 L C 1.157 178.076 176.870 0.081 0.000 1.153 330 L CA 0.531 55.433 54.840 0.103 0.000 0.851 330 L CB -0.181 41.962 42.059 0.141 0.000 0.959 330 L HN 0.491 nan 8.230 nan 0.000 0.451 331 N N -0.803 117.964 118.700 0.112 0.000 2.396 331 N HA -0.131 4.609 4.740 0.000 0.000 0.180 331 N C 1.296 176.885 175.510 0.132 0.000 1.028 331 N CA 0.967 54.089 53.050 0.120 0.000 0.893 331 N CB 0.183 38.761 38.487 0.153 0.000 0.967 331 N HN 0.242 nan 8.380 nan 0.000 0.440 332 F N -0.541 119.335 119.950 -0.124 0.000 2.347 332 F HA 0.429 4.956 4.527 0.000 0.000 0.266 332 F C 1.134 176.757 175.800 -0.294 0.000 0.884 332 F CA -0.128 57.711 58.000 -0.268 0.000 1.123 332 F CB -0.145 38.502 39.000 -0.590 0.000 1.098 332 F HN -0.155 nan 8.300 nan 0.000 0.803 333 G N -0.621 108.032 108.800 -0.244 0.000 2.613 333 G HA2 0.411 4.372 3.960 0.000 0.000 0.303 333 G HA3 0.411 4.372 3.960 0.000 0.000 0.303 333 G C 0.010 174.773 174.900 -0.228 0.000 1.312 333 G CA 0.244 45.187 45.100 -0.262 0.000 1.036 333 G HN 0.252 nan 8.290 nan 0.000 0.513 334 T N -4.044 110.328 114.554 -0.304 0.000 3.111 334 T HA 0.439 4.789 4.350 0.000 0.000 0.284 334 T C 0.429 175.042 174.700 -0.144 0.000 0.983 334 T CA 0.402 62.245 62.100 -0.430 0.000 0.900 334 T CB 0.286 68.482 68.868 -1.120 0.000 1.132 334 T HN 0.764 nan 8.240 nan 0.000 0.531 335 T N -0.131 114.389 114.554 -0.057 0.000 2.739 335 T HA 0.584 4.934 4.350 0.000 0.000 0.303 335 T C -0.520 174.233 174.700 0.087 0.000 1.389 335 T CA -0.059 62.080 62.100 0.064 0.000 1.001 335 T CB 1.160 70.080 68.868 0.088 0.000 1.436 335 T HN 0.380 nan 8.240 nan 0.000 0.500 336 G N 1.549 110.434 108.800 0.142 0.000 2.340 336 G HA2 0.453 4.413 3.960 0.000 0.000 0.245 336 G HA3 0.453 4.413 3.960 0.000 0.000 0.245 336 G C -0.810 174.176 174.900 0.144 0.000 1.294 336 G CA 0.203 45.408 45.100 0.174 0.000 0.896 336 G HN 0.583 nan 8.290 nan 0.000 0.522 337 D N 1.107 121.588 120.400 0.136 0.000 2.602 337 D HA 0.330 4.970 4.640 0.000 0.000 0.245 337 D C 1.072 177.436 176.300 0.107 0.000 1.325 337 D CA -0.150 53.930 54.000 0.133 0.000 0.952 337 D CB 1.303 42.223 40.800 0.200 0.000 1.317 337 D HN 0.338 nan 8.370 nan 0.000 0.577 338 G N 2.312 111.115 108.800 0.005 0.000 2.494 338 G HA2 -0.081 3.879 3.960 0.000 0.000 0.216 338 G HA3 -0.081 3.879 3.960 0.000 0.000 0.216 338 G C 1.344 176.142 174.900 -0.170 0.000 1.140 338 G CA 0.372 45.413 45.100 -0.099 0.000 0.801 338 G HN 0.448 nan 8.290 nan 0.000 0.536 339 L N -0.436 120.713 121.223 -0.124 0.000 2.027 339 L HA 0.155 4.495 4.340 0.000 0.000 0.206 339 L C 2.382 179.316 176.870 0.108 0.000 1.074 339 L CA 1.118 55.906 54.840 -0.087 0.000 0.745 339 L CB -0.797 41.344 42.059 0.137 0.000 0.898 339 L HN 0.237 nan 8.230 nan 0.000 0.433 340 F N 0.231 120.201 119.950 0.034 0.000 2.134 340 F HA -0.224 4.303 4.527 0.000 0.000 0.299 340 F C 2.419 178.162 175.800 -0.095 0.000 1.097 340 F CA 1.894 59.882 58.000 -0.020 0.000 1.264 340 F CB -0.487 38.538 39.000 0.043 0.000 1.001 340 F HN 0.006 nan 8.300 nan 0.000 0.479 341 T N 0.704 115.270 114.554 0.020 0.000 2.720 341 T HA -0.197 4.153 4.350 0.000 0.000 0.268 341 T C 2.230 176.754 174.700 -0.293 0.000 1.037 341 T CA 1.333 63.348 62.100 -0.141 0.000 1.144 341 T CB -0.874 67.974 68.868 -0.034 0.000 0.864 341 T HN 0.386 nan 8.240 nan 0.000 0.444 342 A N 1.922 124.618 122.820 -0.208 0.000 1.873 342 A HA -0.106 4.214 4.320 0.000 0.000 0.218 342 A C 2.211 179.570 177.584 -0.376 0.000 1.193 342 A CA 1.409 53.335 52.037 -0.184 0.000 0.629 342 A CB -0.710 18.350 19.000 0.101 0.000 0.826 342 A HN 0.413 nan 8.150 nan 0.000 0.447 343 I N -0.341 119.957 120.570 -0.453 0.000 2.315 343 I HA -0.219 3.951 4.170 0.000 0.000 0.248 343 I C 2.551 177.972 176.117 -1.161 0.000 1.117 343 I CA 1.682 62.528 61.300 -0.756 0.000 1.404 343 I CB -1.578 36.014 38.000 -0.680 0.000 1.071 343 I HN 0.531 nan 8.210 nan 0.000 0.419 344 Q N 0.802 119.879 119.800 -1.204 0.000 2.084 344 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 344 Q C 2.443 177.852 176.000 -0.985 0.000 0.978 344 Q CA 1.465 56.512 55.803 -1.260 0.000 0.844 344 Q CB 0.011 28.226 28.738 -0.873 0.000 0.898 344 Q HN 0.459 nan 8.270 nan 0.000 0.426 345 L N -0.018 120.678 121.223 -0.878 0.000 2.046 345 L HA -0.204 4.137 4.340 0.000 0.000 0.208 345 L C 2.244 178.274 176.870 -1.399 0.000 1.077 345 L CA 0.877 55.023 54.840 -1.157 0.000 0.747 345 L CB -0.323 41.191 42.059 -0.909 0.000 0.896 345 L HN 0.307 nan 8.230 nan 0.000 0.432 346 L N -0.665 120.003 121.223 -0.925 0.000 2.201 346 L HA -0.145 4.195 4.340 0.000 0.000 0.212 346 L C 2.790 179.311 176.870 -0.581 0.000 1.105 346 L CA 0.842 55.255 54.840 -0.713 0.000 0.775 346 L CB -0.716 40.996 42.059 -0.579 0.000 0.913 346 L HN 0.235 nan 8.230 nan 0.000 0.440 347 A N 0.302 122.692 122.820 -0.716 0.000 1.930 347 A HA -0.113 4.207 4.320 0.000 0.000 0.217 347 A C 2.210 179.545 177.584 -0.415 0.000 1.175 347 A CA 1.209 52.937 52.037 -0.516 0.000 0.627 347 A CB -0.427 18.107 19.000 -0.776 0.000 0.815 347 A HN 0.321 nan 8.150 nan 0.000 0.443 348 I N -1.470 118.695 120.570 -0.676 0.000 2.233 348 I HA -0.172 3.998 4.170 0.000 0.000 0.243 348 I C 1.731 177.522 176.117 -0.543 0.000 1.093 348 I CA 0.981 61.844 61.300 -0.728 0.000 1.380 348 I CB -0.315 37.067 38.000 -1.030 0.000 1.067 348 I HN 0.263 nan 8.210 nan 0.000 0.413 349 F N 0.669 120.252 119.950 -0.612 0.000 2.546 349 F HA -0.096 4.431 4.527 0.000 0.000 0.298 349 F C 2.520 178.300 175.800 -0.033 0.000 1.120 349 F CA 0.567 58.252 58.000 -0.526 0.000 1.456 349 F CB -1.238 37.358 39.000 -0.673 0.000 1.088 349 F HN -0.027 nan 8.300 nan 0.000 0.572 350 S N -0.798 114.963 115.700 0.103 0.000 2.527 350 S HA -0.064 4.406 4.470 0.000 0.000 0.222 350 S C 1.934 176.626 174.600 0.153 0.000 0.985 350 S CA 0.280 58.575 58.200 0.159 0.000 0.921 350 S CB -0.047 63.213 63.200 0.099 0.000 0.772 350 S HN 0.319 nan 8.310 nan 0.000 0.529 351 Q N 0.943 120.835 119.800 0.154 0.000 2.269 351 Q HA 0.291 4.631 4.340 0.000 0.000 0.201 351 Q C 0.669 176.796 176.000 0.213 0.000 0.946 351 Q CA 0.443 56.355 55.803 0.181 0.000 0.877 351 Q CB -0.157 28.693 28.738 0.187 0.000 0.963 351 Q HN 0.492 nan 8.270 nan 0.000 0.472 352 A N 0.837 123.829 122.820 0.286 0.000 2.386 352 A HA 0.414 4.734 4.320 0.000 0.000 0.311 352 A C -0.711 176.995 177.584 0.202 0.000 1.068 352 A CA -0.695 51.470 52.037 0.213 0.000 0.743 352 A CB 0.975 20.054 19.000 0.131 0.000 1.258 352 A HN -0.081 nan 8.150 nan 0.000 0.429 353 D N 1.563 122.031 120.400 0.113 0.000 2.676 353 D HA 0.096 4.736 4.640 0.000 0.000 0.239 353 D C 0.233 176.573 176.300 0.067 0.000 1.213 353 D CA 0.458 54.510 54.000 0.086 0.000 0.835 353 D CB 0.037 40.867 40.800 0.050 0.000 1.009 353 D HN 0.644 nan 8.370 nan 0.000 0.479 354 K N -0.137 120.318 120.400 0.091 0.000 2.295 354 K HA 0.650 4.970 4.320 0.000 0.000 0.239 354 K C -2.873 173.816 176.600 0.149 0.000 0.991 354 K CA -1.660 54.657 56.287 0.050 0.000 0.845 354 K CB 1.935 34.394 32.500 -0.069 0.000 1.197 354 K HN -0.273 nan 8.250 nan 0.000 0.441 355 P HA 0.031 nan 4.420 nan 0.000 0.276 355 P C 0.971 178.363 177.300 0.154 0.000 1.261 355 P CA -0.642 62.511 63.100 0.089 0.000 0.800 355 P CB 0.773 32.487 31.700 0.024 0.000 1.066 356 V N 0.679 120.561 119.914 -0.053 0.000 2.392 356 V HA -0.245 3.875 4.120 0.000 0.000 0.249 356 V C 2.641 178.756 176.094 0.036 0.000 1.059 356 V CA 2.796 64.945 62.300 -0.251 0.000 1.051 356 V CB -1.705 29.773 31.823 -0.574 0.000 0.658 356 V HN 0.754 nan 8.190 nan 0.000 0.455 357 S N -0.028 115.683 115.700 0.018 0.000 2.442 357 S HA -0.208 4.262 4.470 0.000 0.000 0.236 357 S C 1.582 176.215 174.600 0.055 0.000 1.007 357 S CA 1.458 59.677 58.200 0.032 0.000 0.965 357 S CB -0.442 62.760 63.200 0.004 0.000 0.773 357 S HN 0.762 nan 8.310 nan 0.000 0.504 358 E N -0.261 119.975 120.200 0.060 0.000 2.489 358 E HA 0.183 4.533 4.350 0.000 0.000 0.193 358 E C 0.563 177.114 176.600 -0.081 0.000 1.057 358 E CA 0.103 56.482 56.400 -0.034 0.000 0.866 358 E CB -0.103 29.534 29.700 -0.104 0.000 0.916 358 E HN 0.652 nan 8.360 nan 0.000 0.500 359 F N 1.322 121.302 119.950 0.050 0.000 2.569 359 F HA 0.092 4.620 4.527 0.000 0.000 0.295 359 F C 1.196 177.065 175.800 0.116 0.000 1.115 359 F CA 0.190 58.276 58.000 0.144 0.000 1.450 359 F CB 0.264 39.417 39.000 0.255 0.000 1.107 359 F HN -0.269 nan 8.300 nan 0.000 0.563 360 K N 1.126 121.659 120.400 0.222 0.000 2.336 360 K HA 0.065 4.385 4.320 0.000 0.000 0.262 360 K C -0.335 176.283 176.600 0.031 0.000 0.992 360 K CA -0.618 55.747 56.287 0.129 0.000 0.927 360 K CB 0.454 33.001 32.500 0.079 0.000 0.956 360 K HN -0.105 nan 8.250 nan 0.000 0.495 361 L N 3.523 124.731 121.223 -0.025 0.000 2.562 361 L HA -0.064 4.276 4.340 0.000 0.000 0.271 361 L C -0.249 176.524 176.870 -0.161 0.000 1.167 361 L CA 0.738 55.456 54.840 -0.204 0.000 0.917 361 L CB 0.148 42.006 42.059 -0.335 0.000 1.187 361 L HN 0.360 nan 8.230 nan 0.000 0.482 362 Q N 4.639 124.350 119.800 -0.148 0.000 2.313 362 Q HA 0.569 4.909 4.340 0.000 0.000 0.266 362 Q C 0.537 176.468 176.000 -0.115 0.000 0.989 362 Q CA 0.604 56.346 55.803 -0.101 0.000 0.890 362 Q CB 0.952 29.645 28.738 -0.075 0.000 1.200 362 Q HN 0.996 nan 8.270 nan 0.000 0.396 363 G N 2.145 110.889 108.800 -0.093 0.000 2.541 363 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 363 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 363 G C -1.156 173.682 174.900 -0.103 0.000 1.286 363 G CA -0.961 44.084 45.100 -0.092 0.000 0.894 363 G HN 0.439 nan 8.290 nan 0.000 0.575 364 E N 0.212 120.357 120.200 -0.092 0.000 2.289 364 E HA 0.464 4.814 4.350 0.000 0.000 0.278 364 E C 1.185 177.711 176.600 -0.124 0.000 1.032 364 E CA -0.326 56.021 56.400 -0.089 0.000 0.854 364 E CB 1.105 30.767 29.700 -0.063 0.000 1.046 364 E HN 0.502 nan 8.360 nan 0.000 0.409 368 Q N 0.118 119.928 119.800 0.017 0.000 2.394 368 Q HA 0.683 5.023 4.340 0.000 0.000 0.273 368 Q C -1.527 174.487 176.000 0.023 0.000 1.089 368 Q CA -0.564 55.253 55.803 0.024 0.000 0.812 368 Q CB 2.686 31.443 28.738 0.033 0.000 1.353 368 Q HN 0.431 nan 8.270 nan 0.000 0.438 369 T N 1.751 116.320 114.554 0.025 0.000 2.815 369 T HA 0.554 4.904 4.350 0.000 0.000 0.289 369 T C -1.423 173.295 174.700 0.029 0.000 1.000 369 T CA -0.514 61.601 62.100 0.025 0.000 0.958 369 T CB 0.568 69.451 68.868 0.025 0.000 0.944 369 T HN 0.377 nan 8.240 nan 0.000 0.442 370 L N 5.432 126.672 121.223 0.028 0.000 2.296 370 L HA 0.719 5.059 4.340 0.000 0.000 0.286 370 L C -1.272 175.613 176.870 0.025 0.000 1.023 370 L CA -0.476 54.381 54.840 0.028 0.000 0.812 370 L CB 0.661 42.738 42.059 0.030 0.000 1.223 370 L HN 0.628 nan 8.230 nan 0.000 0.421 371 I N 4.621 125.205 120.570 0.024 0.000 2.466 371 I HA 0.360 4.530 4.170 0.000 0.000 0.289 371 I C -0.557 175.570 176.117 0.018 0.000 1.026 371 I CA -0.600 60.712 61.300 0.020 0.000 1.078 371 I CB 1.838 39.850 38.000 0.020 0.000 1.249 371 I HN 0.637 nan 8.210 nan 0.000 0.429 372 N N 4.789 123.498 118.700 0.016 0.000 2.472 372 N HA 0.433 5.173 4.740 0.000 0.000 0.277 372 N C -1.057 174.459 175.510 0.009 0.000 1.081 372 N CA -0.480 52.578 53.050 0.014 0.000 0.973 372 N CB 2.003 40.499 38.487 0.015 0.000 1.105 372 N HN 0.198 nan 8.380 nan 0.000 0.470 373 V N 3.994 123.912 119.914 0.007 0.000 2.350 373 V HA 0.351 4.471 4.120 0.000 0.000 0.285 373 V C -2.067 174.029 176.094 0.002 0.000 1.014 373 V CA -1.735 60.567 62.300 0.003 0.000 0.831 373 V CB 1.193 33.015 31.823 -0.002 0.000 1.000 373 V HN 0.629 nan 8.190 nan 0.000 0.433 374 P HA 0.343 nan 4.420 nan 0.000 0.271 374 P C -0.825 176.475 177.300 -0.000 0.000 1.216 374 P CA 0.100 63.201 63.100 0.002 0.000 0.771 374 P CB 1.408 33.109 31.700 0.003 0.000 0.864 375 L N 1.740 122.963 121.223 0.000 0.000 2.183 375 L HA 0.458 4.798 4.340 0.000 0.000 0.253 375 L C 1.989 178.859 176.870 -0.001 0.000 1.048 375 L CA -0.637 54.202 54.840 -0.002 0.000 0.890 375 L CB 1.096 43.153 42.059 -0.002 0.000 1.476 375 L HN 0.272 nan 8.230 nan 0.000 0.455 376 T N -3.147 111.406 114.554 -0.002 0.000 3.014 376 T HA 0.094 4.444 4.350 0.000 0.000 0.263 376 T C 0.280 174.979 174.700 -0.001 0.000 1.078 376 T CA 0.362 62.461 62.100 -0.002 0.000 1.135 376 T CB -0.107 68.760 68.868 -0.003 0.000 0.895 376 T HN 0.595 nan 8.240 nan 0.000 0.480 377 K N 1.063 121.462 120.400 -0.001 0.000 2.509 377 K HA 0.485 4.805 4.320 0.000 0.000 0.266 377 K C -1.194 175.406 176.600 0.000 0.000 0.987 377 K CA -1.408 54.879 56.287 -0.001 0.000 0.868 377 K CB 1.539 34.038 32.500 -0.002 0.000 1.421 377 K HN 0.160 nan 8.250 nan 0.000 0.444 378 K N 0.435 120.835 120.400 0.001 0.000 2.436 378 K HA 0.109 4.429 4.320 0.000 0.000 0.275 378 K C -0.009 176.592 176.600 0.001 0.000 0.999 378 K CA -0.841 55.447 56.287 0.002 0.000 0.980 378 K CB 0.995 33.497 32.500 0.003 0.000 0.919 378 K HN 0.406 nan 8.250 nan 0.000 0.484 379 V N 2.601 122.516 119.914 0.002 0.000 2.427 379 V HA 0.415 4.535 4.120 0.000 0.000 0.268 379 V C 0.082 176.176 176.094 -0.000 0.000 1.046 379 V CA -0.021 62.280 62.300 0.001 0.000 0.970 379 V CB -0.128 31.695 31.823 0.001 0.000 1.001 379 V HN 0.970 nan 8.190 nan 0.000 0.476 380 A N 6.605 129.424 122.820 -0.002 0.000 2.274 380 A HA 0.606 4.926 4.320 0.000 0.000 0.297 380 A C 1.220 178.801 177.584 -0.004 0.000 1.191 380 A CA -0.132 51.903 52.037 -0.003 0.000 0.889 380 A CB 0.528 19.526 19.000 -0.003 0.000 1.294 380 A HN 1.069 nan 8.150 nan 0.000 0.506 381 R N -0.895 119.602 120.500 -0.005 0.000 2.148 381 R HA -0.045 4.295 4.340 0.000 0.000 0.223 381 R C 0.744 177.041 176.300 -0.005 0.000 1.088 381 R CA 1.780 57.877 56.100 -0.006 0.000 0.985 381 R CB -0.325 29.970 30.300 -0.009 0.000 0.880 381 R HN 0.645 nan 8.270 nan 0.000 0.451 382 E N 1.207 121.404 120.200 -0.005 0.000 2.204 382 E HA -0.119 4.231 4.350 0.000 0.000 0.194 382 E C 1.146 177.743 176.600 -0.004 0.000 0.989 382 E CA 1.293 57.690 56.400 -0.004 0.000 0.824 382 E CB -0.042 29.656 29.700 -0.004 0.000 0.756 382 E HN 0.419 nan 8.360 nan 0.000 0.477 383 D N -0.179 120.218 120.400 -0.004 0.000 2.162 383 D HA -0.036 4.604 4.640 0.000 0.000 0.203 383 D C 1.727 178.024 176.300 -0.005 0.000 0.967 383 D CA 0.598 54.595 54.000 -0.005 0.000 0.840 383 D CB 0.013 40.810 40.800 -0.005 0.000 0.972 383 D HN 0.207 nan 8.370 nan 0.000 0.482 384 L N 0.480 121.701 121.223 -0.003 0.000 2.395 384 L HA -0.083 4.258 4.340 0.000 0.000 0.218 384 L C 2.279 179.149 176.870 -0.000 0.000 1.130 384 L CA 0.440 55.279 54.840 -0.002 0.000 0.826 384 L CB -0.040 42.019 42.059 -0.001 0.000 0.941 384 L HN -0.056 nan 8.230 nan 0.000 0.451 385 Q N 0.941 120.741 119.800 -0.001 0.000 2.187 385 Q HA -0.138 4.202 4.340 0.000 0.000 0.199 385 Q C 1.965 177.965 176.000 -0.000 0.000 0.957 385 Q CA 1.443 57.246 55.803 -0.000 0.000 0.857 385 Q CB 0.067 28.804 28.738 -0.001 0.000 0.929 385 Q HN 0.292 nan 8.270 nan 0.000 0.453 386 K N -0.559 119.839 120.400 -0.003 0.000 2.211 386 K HA -0.094 4.226 4.320 0.000 0.000 0.204 386 K C 1.390 177.986 176.600 -0.007 0.000 1.047 386 K CA 1.520 57.804 56.287 -0.006 0.000 0.935 386 K CB 0.015 32.510 32.500 -0.009 0.000 0.728 386 K HN 0.279 nan 8.250 nan 0.000 0.452 387 V N -3.594 116.317 119.914 -0.006 0.000 3.427 387 V HA 0.345 4.465 4.120 0.000 0.000 0.305 387 V C 1.687 177.785 176.094 0.008 0.000 1.412 387 V CA 0.322 62.618 62.300 -0.006 0.000 1.086 387 V CB 0.197 32.012 31.823 -0.014 0.000 0.964 387 V HN 0.087 nan 8.190 nan 0.000 0.439 388 A N 2.398 125.224 122.820 0.010 0.000 1.908 388 A HA -0.188 4.132 4.320 0.000 0.000 0.218 388 A C 2.517 180.115 177.584 0.024 0.000 1.181 388 A CA 2.619 54.665 52.037 0.016 0.000 0.627 388 A CB -0.913 18.094 19.000 0.011 0.000 0.818 388 A HN 0.942 nan 8.150 nan 0.000 0.445 389 S N -0.122 115.592 115.700 0.023 0.000 2.419 389 S HA -0.164 4.306 4.470 0.000 0.000 0.233 389 S C 1.330 175.960 174.600 0.051 0.000 1.016 389 S CA 1.370 59.589 58.200 0.031 0.000 0.974 389 S CB -0.415 62.800 63.200 0.025 0.000 0.786 389 S HN 0.578 nan 8.310 nan 0.000 0.492 390 D N 1.356 121.789 120.400 0.055 0.000 2.162 390 D HA 0.054 4.694 4.640 0.000 0.000 0.203 390 D C 2.166 178.536 176.300 0.117 0.000 0.967 390 D CA 0.809 54.870 54.000 0.102 0.000 0.840 390 D CB -0.302 40.528 40.800 0.049 0.000 0.972 390 D HN 0.322 nan 8.370 nan 0.000 0.482 391 V N 2.114 122.071 119.914 0.072 0.000 2.295 391 V HA -0.235 3.885 4.120 0.000 0.000 0.246 391 V C 2.079 178.207 176.094 0.057 0.000 1.049 391 V CA 1.464 63.803 62.300 0.065 0.000 1.024 391 V CB -0.484 31.365 31.823 0.043 0.000 0.648 391 V HN 0.118 nan 8.190 nan 0.000 0.447 392 N N 0.172 118.900 118.700 0.047 0.000 2.166 392 N HA -0.184 4.556 4.740 0.000 0.000 0.186 392 N C 1.639 177.171 175.510 0.037 0.000 1.019 392 N CA 1.829 54.901 53.050 0.037 0.000 0.856 392 N CB -0.484 38.021 38.487 0.030 0.000 0.993 392 N HN 0.668 nan 8.380 nan 0.000 0.426 393 D N 0.145 120.575 120.400 0.051 0.000 2.084 393 D HA -0.089 4.551 4.640 0.000 0.000 0.194 393 D C 1.855 178.168 176.300 0.021 0.000 0.990 393 D CA 0.955 54.980 54.000 0.042 0.000 0.826 393 D CB 0.090 40.935 40.800 0.076 0.000 0.971 393 D HN -0.068 nan 8.370 nan 0.000 0.453 394 V N 0.655 120.595 119.914 0.045 0.000 2.287 394 V HA -0.236 3.884 4.120 0.000 0.000 0.248 394 V C 2.307 178.406 176.094 0.009 0.000 1.053 394 V CA 2.079 64.389 62.300 0.017 0.000 1.027 394 V CB -0.605 31.259 31.823 0.069 0.000 0.646 394 V HN 0.298 nan 8.190 nan 0.000 0.447 395 E N -0.107 120.107 120.200 0.023 0.000 2.110 395 E HA -0.273 4.077 4.350 0.000 0.000 0.193 395 E C 2.231 178.837 176.600 0.010 0.000 0.988 395 E CA 1.272 57.683 56.400 0.019 0.000 0.804 395 E CB -0.159 29.557 29.700 0.026 0.000 0.745 395 E HN 0.387 nan 8.360 nan 0.000 0.458 396 K N 1.553 121.958 120.400 0.009 0.000 2.063 396 K HA -0.134 4.187 4.320 0.000 0.000 0.208 396 K C 1.894 178.490 176.600 -0.007 0.000 1.048 396 K CA 1.374 57.663 56.287 0.003 0.000 0.928 396 K CB -0.011 32.492 32.500 0.005 0.000 0.713 396 K HN -0.041 nan 8.250 nan 0.000 0.442 397 R N -0.345 120.145 120.500 -0.016 0.000 2.189 397 R HA 0.066 4.406 4.340 0.000 0.000 0.218 397 R C 2.112 178.398 176.300 -0.024 0.000 1.074 397 R CA 0.922 57.005 56.100 -0.028 0.000 0.991 397 R CB -0.125 30.144 30.300 -0.052 0.000 0.883 397 R HN 0.195 nan 8.270 nan 0.000 0.457 398 L N -0.256 120.957 121.223 -0.016 0.000 2.341 398 L HA 0.066 4.406 4.340 0.000 0.000 0.214 398 L C 1.571 178.436 176.870 -0.008 0.000 1.115 398 L CA 0.495 55.328 54.840 -0.012 0.000 0.820 398 L CB -0.590 41.467 42.059 -0.004 0.000 0.944 398 L HN 0.350 nan 8.230 nan 0.000 0.452 399 G N 0.924 109.721 108.800 -0.005 0.000 2.672 399 G HA2 -0.425 3.535 3.960 0.000 0.000 0.324 399 G HA3 -0.425 3.535 3.960 0.000 0.000 0.324 399 G C 0.687 175.587 174.900 -0.000 0.000 1.286 399 G CA 0.680 45.779 45.100 -0.002 0.000 1.004 399 G HN 0.342 nan 8.290 nan 0.000 0.548 400 N N 1.168 119.865 118.700 -0.004 0.000 2.461 400 N HA 0.039 4.779 4.740 0.000 0.000 0.188 400 N C 2.023 177.525 175.510 -0.012 0.000 1.134 400 N CA 0.558 53.605 53.050 -0.006 0.000 0.878 400 N CB 0.066 38.547 38.487 -0.010 0.000 0.972 400 N HN 0.551 nan 8.380 nan 0.000 0.456 401 R N -0.156 120.337 120.500 -0.013 0.000 2.334 401 R HA 0.274 4.614 4.340 0.000 0.000 0.220 401 R C 0.742 177.034 176.300 -0.013 0.000 0.917 401 R CA -0.036 56.054 56.100 -0.017 0.000 1.073 401 R CB 0.542 30.831 30.300 -0.018 0.000 1.056 401 R HN 0.035 nan 8.270 nan 0.000 0.506 402 G N 0.600 109.397 108.800 -0.005 0.000 2.320 402 G HA2 0.296 4.256 3.960 0.000 0.000 0.296 402 G HA3 0.296 4.256 3.960 0.000 0.000 0.296 402 G C -1.737 173.172 174.900 0.014 0.000 1.306 402 G CA -1.055 44.047 45.100 0.003 0.000 0.836 402 G HN 0.186 nan 8.290 nan 0.000 0.517 403 R N -1.901 118.613 120.500 0.023 0.000 2.728 403 R HA 0.755 5.095 4.340 0.000 0.000 0.274 403 R C -1.819 174.503 176.300 0.037 0.000 1.030 403 R CA -0.919 55.201 56.100 0.033 0.000 0.876 403 R CB 1.233 31.559 30.300 0.044 0.000 1.259 403 R HN 0.662 nan 8.270 nan 0.000 0.468 404 V N 1.153 121.091 119.914 0.041 0.000 2.769 404 V HA 0.643 4.763 4.120 0.000 0.000 0.312 404 V C -0.976 175.144 176.094 0.043 0.000 1.058 404 V CA -0.929 61.397 62.300 0.043 0.000 0.952 404 V CB 1.645 33.496 31.823 0.046 0.000 1.019 404 V HN 0.647 nan 8.190 nan 0.000 0.445 405 L N 4.291 125.539 121.223 0.041 0.000 2.541 405 L HA 0.569 4.909 4.340 0.000 0.000 0.266 405 L C -1.246 175.644 176.870 0.032 0.000 0.966 405 L CA 0.136 54.999 54.840 0.038 0.000 0.871 405 L CB 1.407 43.493 42.059 0.045 0.000 1.232 405 L HN 0.528 nan 8.230 nan 0.000 0.408 406 L N 5.157 126.396 121.223 0.026 0.000 2.317 406 L HA 0.679 5.019 4.340 0.000 0.000 0.281 406 L C -0.214 176.666 176.870 0.017 0.000 1.024 406 L CA -0.692 54.161 54.840 0.021 0.000 0.810 406 L CB 1.714 43.783 42.059 0.017 0.000 1.240 406 L HN 0.615 nan 8.230 nan 0.000 0.427 407 R N 3.091 123.601 120.500 0.016 0.000 2.651 407 R HA 0.471 4.811 4.340 0.000 0.000 0.278 407 R C -2.635 173.673 176.300 0.013 0.000 1.010 407 R CA -1.665 54.444 56.100 0.014 0.000 0.896 407 R CB 2.674 32.986 30.300 0.020 0.000 1.211 407 R HN 0.335 nan 8.270 nan 0.000 0.456 408 P HA 0.085 nan 4.420 nan 0.000 0.274 408 P C -0.505 176.805 177.300 0.016 0.000 1.256 408 P CA -0.334 62.773 63.100 0.011 0.000 0.795 408 P CB 0.705 32.410 31.700 0.008 0.000 1.038 409 S N -0.180 115.530 115.700 0.017 0.000 2.560 409 S HA 0.435 4.905 4.470 0.000 0.000 0.227 409 S C 1.029 175.642 174.600 0.022 0.000 1.280 409 S CA 0.134 58.346 58.200 0.021 0.000 1.260 409 S CB -0.853 62.359 63.200 0.019 0.000 1.002 409 S HN 0.918 nan 8.310 nan 0.000 0.509 410 G N 2.705 111.519 108.800 0.023 0.000 2.601 410 G HA2 -0.382 3.578 3.960 0.000 0.000 0.306 410 G HA3 -0.382 3.578 3.960 0.000 0.000 0.306 410 G C 0.826 175.737 174.900 0.017 0.000 1.172 410 G CA 0.727 45.841 45.100 0.025 0.000 0.966 410 G HN 0.899 nan 8.290 nan 0.000 0.542 411 T N -0.698 113.865 114.554 0.015 0.000 3.176 411 T HA 0.529 4.879 4.350 0.000 0.000 0.263 411 T C 0.265 174.969 174.700 0.007 0.000 1.021 411 T CA 0.725 62.830 62.100 0.009 0.000 0.905 411 T CB 0.603 69.475 68.868 0.007 0.000 1.057 411 T HN 0.505 nan 8.240 nan 0.000 0.558 412 E N 3.263 123.469 120.200 0.010 0.000 2.277 412 E HA 0.267 4.617 4.350 0.000 0.000 0.274 412 E C -2.441 174.163 176.600 0.007 0.000 1.022 412 E CA -2.936 53.469 56.400 0.008 0.000 0.853 412 E CB 1.260 30.967 29.700 0.011 0.000 1.086 412 E HN 0.102 nan 8.360 nan 0.000 0.397 413 P HA 0.119 nan 4.420 nan 0.000 0.218 413 P C -0.619 176.683 177.300 0.005 0.000 1.793 413 P CA 0.051 63.153 63.100 0.004 0.000 0.941 413 P CB 0.041 31.742 31.700 0.002 0.000 1.919 414 V N 1.558 121.476 119.914 0.006 0.000 2.808 414 V HA 0.343 4.463 4.120 0.000 0.000 0.308 414 V C -0.250 175.849 176.094 0.008 0.000 1.099 414 V CA -0.906 61.398 62.300 0.007 0.000 0.920 414 V CB 3.043 34.873 31.823 0.010 0.000 1.014 414 V HN 0.126 nan 8.190 nan 0.000 0.425 415 L N 4.881 126.108 121.223 0.007 0.000 2.296 415 L HA 0.640 4.980 4.340 0.000 0.000 0.286 415 L C -0.039 176.838 176.870 0.011 0.000 1.023 415 L CA -0.480 54.364 54.840 0.007 0.000 0.812 415 L CB 1.094 43.155 42.059 0.003 0.000 1.223 415 L HN 0.619 nan 8.230 nan 0.000 0.421 416 R N 4.384 124.893 120.500 0.015 0.000 2.198 416 R HA 0.478 4.818 4.340 0.000 0.000 0.339 416 R C -0.665 175.647 176.300 0.020 0.000 1.020 416 R CA -0.575 55.536 56.100 0.019 0.000 0.864 416 R CB 1.426 31.740 30.300 0.023 0.000 1.105 416 R HN 0.410 nan 8.270 nan 0.000 0.463 420 E N 2.644 122.862 120.200 0.030 0.000 2.171 420 E HA 0.843 5.193 4.350 0.000 0.000 0.271 420 E C -0.474 176.134 176.600 0.013 0.000 0.916 420 E CA -0.237 56.178 56.400 0.024 0.000 0.774 420 E CB 1.916 31.636 29.700 0.033 0.000 1.128 420 E HN 1.094 nan 8.360 nan 0.000 0.403 421 A N 3.731 126.553 122.820 0.004 0.000 2.606 421 A HA 0.276 4.596 4.320 0.000 0.000 0.293 421 A C -0.091 177.483 177.584 -0.016 0.000 1.082 421 A CA -0.651 51.383 52.037 -0.006 0.000 0.685 421 A CB 1.383 20.381 19.000 -0.003 0.000 1.284 421 A HN 0.725 nan 8.150 nan 0.000 0.408 422 D N 0.261 120.647 120.400 -0.024 0.000 2.144 422 D HA -0.085 4.556 4.640 0.000 0.000 0.199 422 D C -0.121 176.164 176.300 -0.024 0.000 0.984 422 D CA 1.709 55.690 54.000 -0.031 0.000 0.834 422 D CB 0.251 41.031 40.800 -0.034 0.000 0.955 422 D HN 0.571 nan 8.370 nan 0.000 0.465 423 D N 0.078 120.467 120.400 -0.018 0.000 2.373 423 D HA 0.046 4.686 4.640 0.000 0.000 0.227 423 D C 0.996 177.291 176.300 -0.009 0.000 1.091 423 D CA -0.407 53.584 54.000 -0.015 0.000 0.840 423 D CB 1.566 42.357 40.800 -0.015 0.000 1.060 423 D HN -0.305 nan 8.370 nan 0.000 0.502 424 K N 1.946 122.341 120.400 -0.008 0.000 2.032 424 K HA -0.133 4.187 4.320 0.000 0.000 0.209 424 K C 1.559 178.159 176.600 0.001 0.000 1.048 424 K CA 1.648 57.934 56.287 -0.002 0.000 0.927 424 K CB -0.273 32.226 32.500 -0.002 0.000 0.712 424 K HN 0.269 nan 8.250 nan 0.000 0.441 425 S N 0.485 116.184 115.700 -0.001 0.000 2.374 425 S HA -0.148 4.322 4.470 0.000 0.000 0.227 425 S C 1.651 176.251 174.600 0.001 0.000 1.037 425 S CA 1.365 59.565 58.200 0.000 0.000 1.024 425 S CB -0.418 62.781 63.200 -0.003 0.000 0.861 425 S HN 0.333 nan 8.310 nan 0.000 0.456 426 L N 1.613 122.834 121.223 -0.004 0.000 2.109 426 L HA 0.113 4.453 4.340 0.000 0.000 0.207 426 L C 2.334 179.205 176.870 0.002 0.000 1.086 426 L CA 1.602 56.438 54.840 -0.007 0.000 0.760 426 L CB -1.052 40.999 42.059 -0.013 0.000 0.910 426 L HN 0.235 nan 8.230 nan 0.000 0.437 427 A N -1.535 121.288 122.820 0.006 0.000 1.877 427 A HA -0.206 4.114 4.320 0.000 0.000 0.216 427 A C 2.266 179.864 177.584 0.023 0.000 1.186 427 A CA 2.340 54.386 52.037 0.015 0.000 0.620 427 A CB -1.178 17.830 19.000 0.013 0.000 0.822 427 A HN 0.479 nan 8.150 nan 0.000 0.443 428 T N 0.594 115.160 114.554 0.020 0.000 2.746 428 T HA -0.132 4.218 4.350 0.000 0.000 0.267 428 T C 1.892 176.613 174.700 0.034 0.000 1.039 428 T CA 1.402 63.517 62.100 0.026 0.000 1.142 428 T CB -0.421 68.459 68.868 0.020 0.000 0.866 428 T HN 0.481 nan 8.240 nan 0.000 0.444 429 N N 1.176 119.892 118.700 0.028 0.000 2.043 429 N HA -0.105 4.636 4.740 0.000 0.000 0.193 429 N C 1.948 177.496 175.510 0.063 0.000 1.037 429 N CA 1.142 54.213 53.050 0.034 0.000 0.851 429 N CB -0.317 38.175 38.487 0.008 0.000 1.027 429 N HN 0.398 nan 8.380 nan 0.000 0.422 430 E N 0.819 121.048 120.200 0.048 0.000 2.106 430 E HA -0.028 4.323 4.350 0.000 0.000 0.192 430 E C 1.917 178.599 176.600 0.136 0.000 0.984 430 E CA 0.720 57.170 56.400 0.082 0.000 0.806 430 E CB -0.379 29.343 29.700 0.036 0.000 0.750 430 E HN 0.345 nan 8.360 nan 0.000 0.458 431 A N 1.670 124.542 122.820 0.087 0.000 1.877 431 A HA -0.209 4.111 4.320 0.000 0.000 0.216 431 A C 2.069 179.699 177.584 0.076 0.000 1.186 431 A CA 1.507 53.588 52.037 0.073 0.000 0.620 431 A CB -0.470 18.559 19.000 0.049 0.000 0.822 431 A HN 0.206 nan 8.150 nan 0.000 0.443 432 E N -1.672 118.575 120.200 0.079 0.000 2.110 432 E HA -0.224 4.126 4.350 0.000 0.000 0.193 432 E C 1.846 178.502 176.600 0.092 0.000 0.988 432 E CA 1.489 57.931 56.400 0.070 0.000 0.804 432 E CB -0.319 29.420 29.700 0.064 0.000 0.745 432 E HN 0.814 nan 8.360 nan 0.000 0.458 433 Y N 1.443 121.747 120.300 0.006 0.000 2.114 433 Y HA -0.209 4.341 4.550 0.000 0.000 0.284 433 Y C 1.984 177.888 175.900 0.006 0.000 1.143 433 Y CA 1.459 59.562 58.100 0.005 0.000 1.135 433 Y CB -0.272 38.191 38.460 0.005 0.000 0.980 433 Y HN -0.078 nan 8.280 nan 0.000 0.499 434 L N -0.953 120.289 121.223 0.031 0.000 2.083 434 L HA -0.237 4.104 4.340 0.000 0.000 0.209 434 L C 2.403 179.221 176.870 -0.087 0.000 1.083 434 L CA 1.132 55.934 54.840 -0.063 0.000 0.752 434 L CB -0.804 41.287 42.059 0.053 0.000 0.899 434 L HN 0.146 nan 8.230 nan 0.000 0.433 435 V N -0.179 119.712 119.914 -0.038 0.000 2.324 435 V HA -0.319 3.801 4.120 0.000 0.000 0.250 435 V C 2.517 178.572 176.094 -0.066 0.000 1.060 435 V CA 2.082 64.361 62.300 -0.035 0.000 1.042 435 V CB -0.417 31.401 31.823 -0.008 0.000 0.650 435 V HN 0.419 nan 8.190 nan 0.000 0.450 436 E N -0.122 120.019 120.200 -0.099 0.000 2.150 436 E HA -0.153 4.197 4.350 0.000 0.000 0.193 436 E C 2.220 178.728 176.600 -0.154 0.000 0.985 436 E CA 0.891 57.223 56.400 -0.114 0.000 0.814 436 E CB -0.085 29.546 29.700 -0.115 0.000 0.752 436 E HN 0.334 nan 8.360 nan 0.000 0.466 437 K N -0.190 120.069 120.400 -0.235 0.000 2.097 437 K HA -0.036 4.284 4.320 0.000 0.000 0.205 437 K C 2.103 178.634 176.600 -0.114 0.000 1.050 437 K CA 0.831 56.991 56.287 -0.212 0.000 0.938 437 K CB -0.572 31.757 32.500 -0.285 0.000 0.718 437 K HN 0.109 nan 8.250 nan 0.000 0.442 438 V N 1.656 121.516 119.914 -0.090 0.000 2.295 438 V HA -0.231 3.889 4.120 0.000 0.000 0.246 438 V C 2.181 178.248 176.094 -0.044 0.000 1.049 438 V CA 1.704 63.972 62.300 -0.053 0.000 1.024 438 V CB -0.371 31.430 31.823 -0.036 0.000 0.648 438 V HN 0.316 nan 8.190 nan 0.000 0.447 439 K N -0.401 119.970 120.400 -0.047 0.000 2.147 439 K HA -0.195 4.125 4.320 0.000 0.000 0.205 439 K C 2.233 178.811 176.600 -0.036 0.000 1.049 439 K CA 1.364 57.630 56.287 -0.036 0.000 0.936 439 K CB -0.160 32.320 32.500 -0.034 0.000 0.722 439 K HN 0.549 nan 8.250 nan 0.000 0.446 440 Q N 0.113 119.884 119.800 -0.049 0.000 2.187 440 Q HA -0.053 4.287 4.340 0.000 0.000 0.199 440 Q C 1.370 177.349 176.000 -0.035 0.000 0.957 440 Q CA 1.069 56.847 55.803 -0.043 0.000 0.857 440 Q CB 0.297 29.000 28.738 -0.057 0.000 0.929 440 Q HN 0.209 nan 8.270 nan 0.000 0.453 441 K N -0.950 119.428 120.400 -0.037 0.000 2.399 441 K HA 0.155 4.475 4.320 0.000 0.000 0.196 441 K C -0.146 176.442 176.600 -0.021 0.000 1.103 441 K CA -0.047 56.223 56.287 -0.028 0.000 0.986 441 K CB 0.792 33.273 32.500 -0.031 0.000 0.952 441 K HN -0.050 nan 8.250 nan 0.000 0.541 442 L N 0.297 121.507 121.223 -0.021 0.000 2.358 442 L HA 0.315 4.655 4.340 0.000 0.000 0.268 442 L C 0.238 177.101 176.870 -0.013 0.000 1.032 442 L CA -0.342 54.489 54.840 -0.015 0.000 0.805 442 L CB 1.479 43.529 42.059 -0.014 0.000 1.253 442 L HN -0.195 nan 8.230 nan 0.000 0.452 443 V N 0.000 119.908 119.914 -0.010 0.000 2.409 443 V HA 0.000 4.120 4.120 0.000 0.000 0.244 443 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 443 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 443 V HN 0.000 nan 8.190 nan 0.000 0.556