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 1kdy_1_A DATA FIRST_RESID 3 DATA SEQUENCE GTAKGHNPTE FPTIYDASSA PTAANTTVGI ITIGGVSQTL QDLQQFTSAN DATA SEQUENCE GLASVNTQTI QTGSSNGDYS DDQQGQGEWD LDSQSIVGSA GGAVQQLLFY DATA SEQUENCE MADQSASGNT GLTQAFNQAV SDNVAKVINV SLGWcEADAN ADGTLQAEDR DATA SEQUENCE IFATAAAQGQ TFSVSSGDEG VYEcNNRGYP DGSTYSVSWP ASSPNVIAVG DATA SEQUENCE GTTLYTTSAG AYSNETVWNE GLDSNGKLWA TGGGYSVYES KPSWQSVVSG DATA SEQUENCE TPGRRLLPDI SFDAAQGTGA LIYNYGQLQQ IGGTSLASPI FVGLWARLQS DATA SEQUENCE ANSNSLGFPA ASFYSAISST PSLVHDVKSG NNGYGGYGYN AGTGWDYPTG DATA SEQUENCE WGSLDIAKLS AYIRSNGF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 3 G C 0.000 174.981 174.900 0.134 0.000 0.946 3 G CA 0.000 45.125 45.100 0.042 0.000 0.502 4 T N 0.217 114.881 114.554 0.184 0.000 2.861 4 T HA 0.689 5.038 4.350 -0.002 0.000 0.287 4 T C -0.033 174.736 174.700 0.115 0.000 1.003 4 T CA 0.230 62.431 62.100 0.168 0.000 0.977 4 T CB 1.697 70.605 68.868 0.066 0.000 0.996 4 T HN 1.359 nan 8.240 nan 0.000 0.448 5 A N 3.958 126.819 122.820 0.068 0.000 2.279 5 A HA 0.692 5.011 4.320 -0.002 0.000 0.306 5 A C 0.135 177.664 177.584 -0.091 0.000 1.300 5 A CA -0.424 51.530 52.037 -0.138 0.000 0.925 5 A CB -0.129 18.776 19.000 -0.157 0.000 1.152 5 A HN 0.857 nan 8.150 nan 0.000 0.544 6 K N 1.696 122.018 120.400 -0.131 0.000 2.578 6 K HA 0.686 5.005 4.320 -0.002 0.000 0.287 6 K C 0.103 176.474 176.600 -0.381 0.000 1.010 6 K CA -0.565 55.588 56.287 -0.223 0.000 0.889 6 K CB 0.819 33.174 32.500 -0.241 0.000 1.514 6 K HN 0.625 nan 8.250 nan 0.000 0.424 7 G N 0.390 108.978 108.800 -0.354 0.000 2.572 7 G HA2 0.374 4.333 3.960 -0.002 0.000 0.261 7 G HA3 0.374 4.333 3.960 -0.002 0.000 0.261 7 G C -0.840 173.655 174.900 -0.676 0.000 1.197 7 G CA -0.313 44.583 45.100 -0.340 0.000 0.870 7 G HN 0.550 nan 8.290 nan 0.000 0.548 8 H N 0.295 119.298 119.070 -0.113 0.000 2.771 8 H HA 0.220 4.775 4.556 -0.002 0.000 0.361 8 H C -0.412 174.773 175.328 -0.238 0.000 1.108 8 H CA -0.841 55.084 56.048 -0.205 0.000 1.201 8 H CB 1.782 31.345 29.762 -0.333 0.000 1.681 8 H HN 0.362 nan 8.280 nan 0.000 0.534 9 N N 3.283 121.913 118.700 -0.117 0.000 2.458 9 N HA 0.005 4.744 4.740 -0.002 0.000 0.258 9 N C -1.578 173.809 175.510 -0.205 0.000 1.219 9 N CA -1.425 51.574 53.050 -0.085 0.000 0.902 9 N CB 0.745 39.210 38.487 -0.036 0.000 1.076 9 N HN 0.358 nan 8.380 nan 0.000 0.455 10 P HA -0.143 nan 4.420 nan 0.000 0.218 10 P C 1.021 178.347 177.300 0.044 0.000 1.146 10 P CA 1.517 64.619 63.100 0.004 0.000 0.813 10 P CB 0.044 31.868 31.700 0.207 0.000 0.778 11 T N -3.681 110.933 114.554 0.101 0.000 3.051 11 T HA -0.085 4.264 4.350 -0.002 0.000 0.269 11 T C 1.464 176.161 174.700 -0.005 0.000 1.127 11 T CA 0.901 63.053 62.100 0.086 0.000 1.107 11 T CB -0.726 68.182 68.868 0.068 0.000 0.898 11 T HN 0.262 nan 8.240 nan 0.000 0.517 12 E N 0.088 120.203 120.200 -0.142 0.000 2.299 12 E HA 0.124 4.473 4.350 -0.002 0.000 0.193 12 E C 1.350 177.878 176.600 -0.119 0.000 0.998 12 E CA 0.367 56.673 56.400 -0.156 0.000 0.851 12 E CB -0.285 29.291 29.700 -0.207 0.000 0.795 12 E HN 0.626 nan 8.360 nan 0.000 0.492 13 F N 0.907 120.908 119.950 0.086 0.000 2.202 13 F HA -0.119 4.407 4.527 -0.002 0.000 0.301 13 F C -0.653 175.245 175.800 0.163 0.000 1.082 13 F CA 0.525 58.607 58.000 0.136 0.000 1.313 13 F CB -1.115 37.997 39.000 0.187 0.000 1.024 13 F HN 0.097 nan 8.300 nan 0.000 0.495 14 P HA -0.168 nan 4.420 nan 0.000 0.215 14 P C 1.696 179.089 177.300 0.154 0.000 1.153 14 P CA 2.471 65.689 63.100 0.197 0.000 0.853 14 P CB -0.385 31.393 31.700 0.129 0.000 0.788 15 T N -2.456 112.155 114.554 0.096 0.000 2.746 15 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 15 T C 1.846 176.577 174.700 0.053 0.000 1.039 15 T CA 1.133 63.270 62.100 0.062 0.000 1.142 15 T CB -1.450 67.435 68.868 0.029 0.000 0.866 15 T HN 0.006 nan 8.240 nan 0.000 0.444 16 I N -0.172 120.405 120.570 0.011 0.000 2.208 16 I HA -0.127 4.041 4.170 -0.002 0.000 0.245 16 I C 1.571 177.599 176.117 -0.149 0.000 1.097 16 I CA 1.523 62.750 61.300 -0.122 0.000 1.363 16 I CB -0.317 37.511 38.000 -0.286 0.000 1.051 16 I HN 0.251 nan 8.210 nan 0.000 0.413 17 Y N -0.101 120.344 120.300 0.241 0.000 2.625 17 Y HA 0.130 4.678 4.550 -0.002 0.000 0.285 17 Y C 0.276 176.271 175.900 0.159 0.000 1.168 17 Y CA -0.428 57.815 58.100 0.238 0.000 1.250 17 Y CB 0.006 38.652 38.460 0.310 0.000 1.130 17 Y HN 0.100 nan 8.280 nan 0.000 0.526 18 D N 0.561 121.082 120.400 0.201 0.000 2.699 18 D HA -0.221 4.418 4.640 -0.002 0.000 0.239 18 D C 0.613 176.986 176.300 0.122 0.000 1.136 18 D CA 0.783 54.861 54.000 0.131 0.000 0.668 18 D CB -0.802 40.057 40.800 0.099 0.000 1.060 18 D HN 0.458 nan 8.370 nan 0.000 0.429 19 A N -0.761 122.139 122.820 0.133 0.000 2.431 19 A HA 0.321 4.640 4.320 -0.002 0.000 0.239 19 A C 2.116 179.743 177.584 0.072 0.000 1.230 19 A CA 0.674 52.773 52.037 0.104 0.000 0.928 19 A CB 0.334 19.409 19.000 0.124 0.000 1.006 19 A HN 0.230 nan 8.150 nan 0.000 0.520 20 S N 0.995 116.735 115.700 0.067 0.000 2.400 20 S HA -0.150 4.319 4.470 -0.002 0.000 0.232 20 S C 2.099 176.718 174.600 0.032 0.000 1.025 20 S CA 1.767 59.996 58.200 0.048 0.000 0.993 20 S CB -0.228 62.998 63.200 0.043 0.000 0.808 20 S HN 0.882 nan 8.310 nan 0.000 0.478 21 S N 0.927 116.645 115.700 0.030 0.000 2.603 21 S HA 0.471 4.940 4.470 -0.002 0.000 0.220 21 S C 0.614 175.220 174.600 0.010 0.000 0.967 21 S CA 0.010 58.220 58.200 0.017 0.000 0.920 21 S CB -0.150 63.060 63.200 0.017 0.000 0.773 21 S HN 0.444 nan 8.310 nan 0.000 0.529 22 A N 2.501 125.328 122.820 0.012 0.000 2.286 22 A HA 0.708 5.027 4.320 -0.002 0.000 0.286 22 A C -2.408 175.170 177.584 -0.010 0.000 1.097 22 A CA -1.814 50.221 52.037 -0.003 0.000 0.821 22 A CB -0.325 18.674 19.000 -0.002 0.000 1.076 22 A HN 0.304 nan 8.150 nan 0.000 0.490 23 P HA 0.168 nan 4.420 nan 0.000 0.269 23 P C 0.526 177.809 177.300 -0.027 0.000 1.217 23 P CA 0.050 63.133 63.100 -0.029 0.000 0.783 23 P CB 0.235 31.909 31.700 -0.044 0.000 0.898 24 T N -2.206 112.335 114.554 -0.022 0.000 2.698 24 T HA 0.329 4.678 4.350 -0.002 0.000 0.295 24 T C 0.958 175.634 174.700 -0.041 0.000 1.007 24 T CA -0.164 61.924 62.100 -0.019 0.000 0.980 24 T CB 0.110 68.973 68.868 -0.007 0.000 1.036 24 T HN 0.338 nan 8.240 nan 0.000 0.526 25 A N -0.090 122.705 122.820 -0.042 0.000 2.412 25 A HA 0.583 4.902 4.320 -0.002 0.000 0.253 25 A C 2.168 179.721 177.584 -0.051 0.000 1.334 25 A CA 0.341 52.339 52.037 -0.064 0.000 0.929 25 A CB -1.414 17.543 19.000 -0.072 0.000 0.983 25 A HN 1.153 nan 8.150 nan 0.000 0.508 26 A N 0.386 123.184 122.820 -0.037 0.000 2.076 26 A HA -0.135 4.184 4.320 -0.002 0.000 0.220 26 A C 1.439 179.002 177.584 -0.036 0.000 1.160 26 A CA 1.436 53.456 52.037 -0.029 0.000 0.653 26 A CB -0.256 18.730 19.000 -0.022 0.000 0.801 26 A HN 0.498 nan 8.150 nan 0.000 0.455 27 N N -0.389 118.281 118.700 -0.049 0.000 2.214 27 N HA 0.093 4.832 4.740 -0.002 0.000 0.214 27 N C -0.794 174.678 175.510 -0.063 0.000 1.132 27 N CA 0.334 53.353 53.050 -0.051 0.000 0.856 27 N CB 0.699 39.154 38.487 -0.054 0.000 1.020 27 N HN 0.241 nan 8.380 nan 0.000 0.509 28 T N 0.036 114.548 114.554 -0.070 0.000 2.848 28 T HA 0.314 4.663 4.350 -0.002 0.000 0.285 28 T C -0.082 174.579 174.700 -0.066 0.000 0.995 28 T CA -0.369 61.681 62.100 -0.082 0.000 0.970 28 T CB 2.315 71.109 68.868 -0.124 0.000 0.976 28 T HN -0.180 nan 8.240 nan 0.000 0.441 29 T N 2.913 117.434 114.554 -0.054 0.000 2.817 29 T HA 0.532 4.881 4.350 -0.002 0.000 0.293 29 T C -0.088 174.581 174.700 -0.051 0.000 0.964 29 T CA -0.394 61.680 62.100 -0.044 0.000 1.085 29 T CB 0.681 69.535 68.868 -0.023 0.000 0.921 29 T HN 0.318 nan 8.240 nan 0.000 0.502 30 V N 2.429 122.305 119.914 -0.064 0.000 2.604 30 V HA 0.788 4.907 4.120 -0.002 0.000 0.305 30 V C 0.623 176.667 176.094 -0.084 0.000 1.043 30 V CA -0.817 61.437 62.300 -0.077 0.000 0.888 30 V CB 2.071 33.837 31.823 -0.094 0.000 0.995 30 V HN 1.011 nan 8.190 nan 0.000 0.429 31 G N 3.306 112.078 108.800 -0.046 0.000 2.454 31 G HA2 0.811 4.770 3.960 -0.002 0.000 0.329 31 G HA3 0.811 4.770 3.960 -0.002 0.000 0.329 31 G C -1.150 173.726 174.900 -0.040 0.000 1.177 31 G CA -0.599 44.516 45.100 0.026 0.000 0.951 31 G HN 0.593 nan 8.290 nan 0.000 0.485 32 I N 1.636 122.174 120.570 -0.053 0.000 2.478 32 I HA 0.241 4.410 4.170 -0.002 0.000 0.287 32 I C -0.626 175.549 176.117 0.097 0.000 1.042 32 I CA -0.829 60.453 61.300 -0.029 0.000 1.067 32 I CB 2.175 40.061 38.000 -0.189 0.000 1.233 32 I HN 0.124 nan 8.210 nan 0.000 0.431 33 I N 5.302 125.967 120.570 0.159 0.000 2.416 33 I HA 0.228 4.397 4.170 -0.002 0.000 0.288 33 I C 0.720 176.775 176.117 -0.103 0.000 1.051 33 I CA 0.227 61.597 61.300 0.117 0.000 1.375 33 I CB 0.870 39.010 38.000 0.234 0.000 1.407 33 I HN 0.627 nan 8.210 nan 0.000 0.516 34 T N 4.478 118.837 114.554 -0.325 0.000 2.930 34 T HA 0.725 5.074 4.350 -0.002 0.000 0.290 34 T C -0.301 174.054 174.700 -0.576 0.000 1.052 34 T CA -0.791 60.710 62.100 -0.998 0.000 1.017 34 T CB 2.059 70.114 68.868 -1.354 0.000 1.137 34 T HN 0.289 nan 8.240 nan 0.000 0.511 35 I N 2.368 122.627 120.570 -0.519 0.000 2.306 35 I HA 0.557 4.726 4.170 -0.002 0.000 0.288 35 I C 1.221 177.383 176.117 0.077 0.000 1.036 35 I CA -0.025 61.272 61.300 -0.005 0.000 1.221 35 I CB 0.246 38.386 38.000 0.233 0.000 1.385 35 I HN 1.274 nan 8.210 nan 0.000 0.472 36 G N 4.534 113.356 108.800 0.037 0.000 2.693 36 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.226 36 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.226 36 G C 0.117 175.055 174.900 0.062 0.000 1.354 36 G CA -0.447 44.709 45.100 0.094 0.000 0.873 36 G HN 0.911 nan 8.290 nan 0.000 0.562 37 G N -1.864 107.004 108.800 0.114 0.000 2.616 37 G HA2 0.646 4.605 3.960 -0.002 0.000 0.268 37 G HA3 0.646 4.605 3.960 -0.002 0.000 0.268 37 G C 0.983 175.902 174.900 0.033 0.000 1.213 37 G CA 0.969 46.105 45.100 0.060 0.000 0.926 37 G HN 2.144 nan 8.290 nan 0.000 0.523 38 V N -2.658 117.214 119.914 -0.071 0.000 3.017 38 V HA 0.279 4.398 4.120 -0.002 0.000 0.354 38 V C 1.356 177.350 176.094 -0.167 0.000 1.389 38 V CA 0.460 62.675 62.300 -0.142 0.000 1.163 38 V CB 0.031 31.557 31.823 -0.496 0.000 1.178 38 V HN 0.467 nan 8.190 nan 0.000 0.547 39 S N 1.022 116.668 115.700 -0.090 0.000 2.356 39 S HA -0.226 4.243 4.470 -0.002 0.000 0.223 39 S C 1.774 176.303 174.600 -0.118 0.000 1.032 39 S CA 2.454 60.597 58.200 -0.095 0.000 1.005 39 S CB -0.162 63.012 63.200 -0.043 0.000 0.867 39 S HN 0.723 nan 8.310 nan 0.000 0.449 40 Q N 1.238 120.954 119.800 -0.141 0.000 2.119 40 Q HA -0.046 4.293 4.340 -0.002 0.000 0.201 40 Q C 2.041 177.905 176.000 -0.227 0.000 0.972 40 Q CA 1.830 57.471 55.803 -0.270 0.000 0.847 40 Q CB -0.960 27.401 28.738 -0.629 0.000 0.903 40 Q HN 0.422 nan 8.270 nan 0.000 0.433 41 T N 0.812 115.273 114.554 -0.154 0.000 2.759 41 T HA -0.120 4.229 4.350 -0.002 0.000 0.269 41 T C 1.579 176.214 174.700 -0.107 0.000 1.042 41 T CA 1.390 63.437 62.100 -0.088 0.000 1.140 41 T CB -0.225 68.641 68.868 -0.004 0.000 0.864 41 T HN 0.249 nan 8.240 nan 0.000 0.455 42 L N 0.686 121.807 121.223 -0.170 0.000 2.141 42 L HA -0.096 4.243 4.340 -0.002 0.000 0.209 42 L C 2.976 179.809 176.870 -0.061 0.000 1.094 42 L CA 0.933 55.698 54.840 -0.125 0.000 0.763 42 L CB -0.479 41.486 42.059 -0.158 0.000 0.908 42 L HN 0.205 nan 8.230 nan 0.000 0.437 43 Q N -0.087 119.665 119.800 -0.080 0.000 2.079 43 Q HA -0.178 4.161 4.340 -0.002 0.000 0.200 43 Q C 1.769 177.740 176.000 -0.049 0.000 0.974 43 Q CA 1.319 57.084 55.803 -0.064 0.000 0.840 43 Q CB -0.325 28.364 28.738 -0.082 0.000 0.898 43 Q HN 0.513 nan 8.270 nan 0.000 0.430 44 D N 0.687 121.059 120.400 -0.046 0.000 2.178 44 D HA -0.123 4.516 4.640 -0.002 0.000 0.201 44 D C 1.986 178.335 176.300 0.083 0.000 0.980 44 D CA 0.475 54.483 54.000 0.014 0.000 0.842 44 D CB -0.102 40.715 40.800 0.028 0.000 0.948 44 D HN 0.096 nan 8.370 nan 0.000 0.472 45 L N 0.791 122.066 121.223 0.087 0.000 2.093 45 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 45 L C 2.243 179.217 176.870 0.173 0.000 1.085 45 L CA 1.609 56.556 54.840 0.177 0.000 0.755 45 L CB -0.574 41.584 42.059 0.165 0.000 0.904 45 L HN -0.135 nan 8.230 nan 0.000 0.435 46 Q N -0.446 119.393 119.800 0.065 0.000 2.084 46 Q HA -0.279 4.060 4.340 -0.002 0.000 0.202 46 Q C 2.307 178.283 176.000 -0.040 0.000 0.978 46 Q CA 2.217 58.029 55.803 0.016 0.000 0.844 46 Q CB -0.383 28.347 28.738 -0.014 0.000 0.898 46 Q HN 0.677 nan 8.270 nan 0.000 0.426 47 Q N -1.085 118.659 119.800 -0.095 0.000 2.061 47 Q HA -0.215 4.124 4.340 -0.002 0.000 0.204 47 Q C 1.898 177.709 176.000 -0.315 0.000 0.984 47 Q CA 1.779 57.418 55.803 -0.274 0.000 0.846 47 Q CB -0.401 28.093 28.738 -0.408 0.000 0.902 47 Q HN 0.519 nan 8.270 nan 0.000 0.421 48 F N 1.366 121.177 119.950 -0.231 0.000 2.046 48 F HA -0.247 4.279 4.527 -0.001 0.000 0.297 48 F C 2.434 178.246 175.800 0.020 0.000 1.123 48 F CA 2.470 60.480 58.000 0.016 0.000 1.199 48 F CB -0.962 38.144 39.000 0.176 0.000 0.972 48 F HN 0.253 nan 8.300 nan 0.000 0.474 49 T N -2.398 112.058 114.554 -0.163 0.000 2.777 49 T HA -0.140 4.209 4.350 -0.002 0.000 0.266 49 T C 2.151 176.714 174.700 -0.229 0.000 1.040 49 T CA 1.502 63.431 62.100 -0.284 0.000 1.141 49 T CB -0.998 67.844 68.868 -0.043 0.000 0.868 49 T HN 0.290 nan 8.240 nan 0.000 0.444 50 S N 2.033 117.641 115.700 -0.152 0.000 2.356 50 S HA 0.103 4.572 4.470 -0.002 0.000 0.223 50 S C 2.661 177.177 174.600 -0.141 0.000 1.032 50 S CA 0.997 59.121 58.200 -0.127 0.000 1.005 50 S CB -0.886 62.251 63.200 -0.104 0.000 0.867 50 S HN 0.765 nan 8.310 nan 0.000 0.449 51 A N 2.401 125.119 122.820 -0.171 0.000 1.933 51 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 51 A C 1.735 179.255 177.584 -0.106 0.000 1.175 51 A CA 1.271 53.241 52.037 -0.113 0.000 0.628 51 A CB -0.479 18.480 19.000 -0.068 0.000 0.814 51 A HN 0.480 nan 8.150 nan 0.000 0.444 52 N N -0.601 117.977 118.700 -0.202 0.000 2.398 52 N HA 0.093 4.832 4.740 -0.002 0.000 0.188 52 N C 1.006 176.422 175.510 -0.156 0.000 1.122 52 N CA 0.853 53.781 53.050 -0.205 0.000 0.866 52 N CB 0.208 38.462 38.487 -0.389 0.000 0.970 52 N HN 0.620 nan 8.380 nan 0.000 0.462 53 G N 1.239 109.960 108.800 -0.131 0.000 2.198 53 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.260 53 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.260 53 G C -0.044 174.803 174.900 -0.089 0.000 1.025 53 G CA 0.162 45.208 45.100 -0.091 0.000 0.769 53 G HN 0.253 nan 8.290 nan 0.000 0.507 54 L N -0.026 121.126 121.223 -0.118 0.000 2.360 54 L HA 0.738 5.077 4.340 -0.002 0.000 0.271 54 L C 1.265 178.099 176.870 -0.059 0.000 1.057 54 L CA -0.680 54.107 54.840 -0.088 0.000 0.803 54 L CB 1.356 43.344 42.059 -0.119 0.000 1.207 54 L HN 0.306 nan 8.230 nan 0.000 0.445 55 A N 1.813 124.614 122.820 -0.032 0.000 2.561 55 A HA 0.170 4.489 4.320 -0.002 0.000 0.234 55 A C 0.437 178.017 177.584 -0.006 0.000 1.055 55 A CA -0.049 51.977 52.037 -0.018 0.000 0.756 55 A CB -0.054 18.941 19.000 -0.009 0.000 0.986 55 A HN 0.700 nan 8.150 nan 0.000 0.505 56 S N 0.047 115.746 115.700 -0.001 0.000 2.572 56 S HA 0.298 4.767 4.470 -0.002 0.000 0.279 56 S C 0.219 174.839 174.600 0.033 0.000 1.341 56 S CA -0.500 57.710 58.200 0.017 0.000 1.043 56 S CB 0.717 63.924 63.200 0.011 0.000 0.887 56 S HN 0.561 nan 8.310 nan 0.000 0.516 57 V N 4.235 124.185 119.914 0.060 0.000 2.498 57 V HA 0.176 4.295 4.120 -0.002 0.000 0.279 57 V C 0.651 176.779 176.094 0.057 0.000 1.048 57 V CA -0.841 61.499 62.300 0.068 0.000 0.967 57 V CB 1.047 32.934 31.823 0.108 0.000 0.988 57 V HN 0.776 nan 8.190 nan 0.000 0.473 58 N N 3.869 122.592 118.700 0.038 0.000 2.452 58 N HA 0.121 4.860 4.740 -0.002 0.000 0.266 58 N C -0.121 175.416 175.510 0.044 0.000 1.175 58 N CA 0.096 53.164 53.050 0.030 0.000 0.945 58 N CB 1.101 39.595 38.487 0.012 0.000 1.063 58 N HN 0.918 nan 8.380 nan 0.000 0.472 59 T N 0.694 115.286 114.554 0.063 0.000 2.924 59 T HA 0.561 4.910 4.350 -0.002 0.000 0.291 59 T C -0.434 174.305 174.700 0.066 0.000 1.045 59 T CA -0.864 61.302 62.100 0.110 0.000 1.015 59 T CB 2.045 71.041 68.868 0.213 0.000 1.103 59 T HN 0.462 nan 8.240 nan 0.000 0.496 60 Q N 0.589 120.433 119.800 0.072 0.000 2.379 60 Q HA 0.589 4.928 4.340 -0.002 0.000 0.278 60 Q C -1.019 175.002 176.000 0.036 0.000 1.068 60 Q CA -1.060 54.749 55.803 0.011 0.000 0.816 60 Q CB 2.646 31.353 28.738 -0.051 0.000 1.387 60 Q HN 0.963 nan 8.270 nan 0.000 0.413 61 T N -1.075 113.463 114.554 -0.026 0.000 2.855 61 T HA 0.801 5.150 4.350 -0.002 0.000 0.281 61 T C -0.462 174.157 174.700 -0.135 0.000 1.007 61 T CA -0.577 61.487 62.100 -0.060 0.000 1.009 61 T CB 0.621 69.434 68.868 -0.091 0.000 0.983 61 T HN 0.390 nan 8.240 nan 0.000 0.455 62 I N 2.390 122.853 120.570 -0.178 0.000 2.447 62 I HA 0.273 4.442 4.170 -0.002 0.000 0.287 62 I C 0.100 176.097 176.117 -0.200 0.000 1.023 62 I CA -0.670 60.520 61.300 -0.185 0.000 1.083 62 I CB 2.179 40.050 38.000 -0.215 0.000 1.245 62 I HN 0.627 nan 8.210 nan 0.000 0.434 63 Q N 3.978 123.585 119.800 -0.322 0.000 2.307 63 Q HA 0.140 4.479 4.340 -0.002 0.000 0.261 63 Q C 0.966 176.830 176.000 -0.226 0.000 1.051 63 Q CA -0.060 55.370 55.803 -0.621 0.000 0.911 63 Q CB 0.808 28.993 28.738 -0.922 0.000 1.227 63 Q HN 0.818 nan 8.270 nan 0.000 0.418 64 T N -1.163 113.377 114.554 -0.023 0.000 3.081 64 T HA 0.189 4.538 4.350 -0.002 0.000 0.250 64 T C 0.825 175.603 174.700 0.130 0.000 1.100 64 T CA 0.309 62.469 62.100 0.100 0.000 1.038 64 T CB 0.426 69.384 68.868 0.149 0.000 0.962 64 T HN 0.515 nan 8.240 nan 0.000 0.516 65 G N 0.982 109.915 108.800 0.223 0.000 3.211 65 G HA2 0.491 4.450 3.960 -0.002 0.000 0.167 65 G HA3 0.491 4.450 3.960 -0.002 0.000 0.167 65 G C -0.533 174.488 174.900 0.201 0.000 1.212 65 G CA -0.414 44.805 45.100 0.197 0.000 0.928 65 G HN 0.294 nan 8.290 nan 0.000 0.607 66 S N -0.463 115.336 115.700 0.165 0.000 2.558 66 S HA 0.097 4.566 4.470 -0.002 0.000 0.291 66 S C 1.971 176.692 174.600 0.203 0.000 1.306 66 S CA 0.674 58.954 58.200 0.133 0.000 1.056 66 S CB 0.702 63.948 63.200 0.076 0.000 0.836 66 S HN 1.209 nan 8.310 nan 0.000 0.504 67 S N 3.829 119.607 115.700 0.129 0.000 2.474 67 S HA -0.070 4.399 4.470 -0.002 0.000 0.235 67 S C 1.109 175.797 174.600 0.145 0.000 0.997 67 S CA 0.872 59.144 58.200 0.120 0.000 0.949 67 S CB -0.433 62.798 63.200 0.052 0.000 0.766 67 S HN 0.792 nan 8.310 nan 0.000 0.517 68 N N 2.122 120.892 118.700 0.117 0.000 2.461 68 N HA 0.223 4.962 4.740 -0.002 0.000 0.188 68 N C 0.855 176.399 175.510 0.056 0.000 1.134 68 N CA 0.580 53.678 53.050 0.080 0.000 0.878 68 N CB -0.343 38.176 38.487 0.052 0.000 0.972 68 N HN 0.586 nan 8.380 nan 0.000 0.456 69 G N -0.056 108.790 108.800 0.077 0.000 2.651 69 G HA2 0.039 3.998 3.960 -0.002 0.000 0.260 69 G HA3 0.039 3.998 3.960 -0.002 0.000 0.260 69 G C -0.541 174.160 174.900 -0.332 0.000 1.216 69 G CA -0.245 44.742 45.100 -0.188 0.000 0.913 69 G HN 0.049 nan 8.290 nan 0.000 0.535 70 D N -0.637 119.467 120.400 -0.493 0.000 2.428 70 D HA 0.249 4.888 4.640 -0.002 0.000 0.221 70 D C -0.578 175.404 176.300 -0.529 0.000 1.123 70 D CA -0.465 53.330 54.000 -0.341 0.000 0.869 70 D CB 0.371 41.058 40.800 -0.189 0.000 1.032 70 D HN 0.298 nan 8.370 nan 0.000 0.506 71 Y N 1.368 121.673 120.300 0.008 0.000 2.720 71 Y HA 0.144 4.694 4.550 0.000 0.000 0.277 71 Y C 1.252 177.160 175.900 0.013 0.000 1.144 71 Y CA -0.733 57.368 58.100 0.003 0.000 1.221 71 Y CB -0.004 38.450 38.460 -0.010 0.000 1.163 71 Y HN 0.230 nan 8.280 nan 0.000 0.537 72 S N -0.955 114.798 115.700 0.088 0.000 2.576 72 S HA 0.041 4.510 4.470 -0.002 0.000 0.272 72 S C -0.175 174.488 174.600 0.105 0.000 1.352 72 S CA -0.873 57.378 58.200 0.085 0.000 1.021 72 S CB 0.793 64.028 63.200 0.057 0.000 0.887 72 S HN 0.155 nan 8.310 nan 0.000 0.542 73 D N 1.352 121.819 120.400 0.111 0.000 2.425 73 D HA 0.144 4.783 4.640 -0.002 0.000 0.247 73 D C -0.290 176.108 176.300 0.164 0.000 1.147 73 D CA 0.282 54.374 54.000 0.153 0.000 0.879 73 D CB 0.358 41.245 40.800 0.144 0.000 1.179 73 D HN 0.579 nan 8.370 nan 0.000 0.456 74 D N 1.997 122.527 120.400 0.217 0.000 2.316 74 D HA -0.038 4.601 4.640 -0.002 0.000 0.245 74 D C 0.790 177.199 176.300 0.181 0.000 1.171 74 D CA -0.148 53.964 54.000 0.186 0.000 0.856 74 D CB 1.030 41.961 40.800 0.218 0.000 1.090 74 D HN 0.363 nan 8.370 nan 0.000 0.476 75 Q N 3.125 123.013 119.800 0.146 0.000 2.050 75 Q HA -0.209 4.130 4.340 -0.002 0.000 0.202 75 Q C 1.515 177.600 176.000 0.142 0.000 0.980 75 Q CA 1.407 57.322 55.803 0.186 0.000 0.840 75 Q CB 0.280 29.041 28.738 0.039 0.000 0.898 75 Q HN 0.633 nan 8.270 nan 0.000 0.424 76 Q N -0.820 119.006 119.800 0.044 0.000 2.167 76 Q HA -0.099 4.239 4.340 -0.002 0.000 0.202 76 Q C 1.989 177.929 176.000 -0.099 0.000 0.970 76 Q CA 1.095 56.892 55.803 -0.009 0.000 0.855 76 Q CB -0.208 28.521 28.738 -0.015 0.000 0.911 76 Q HN 0.508 nan 8.270 nan 0.000 0.438 77 G N 0.829 109.553 108.800 -0.127 0.000 2.448 77 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.219 77 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.219 77 G C 1.359 175.749 174.900 -0.849 0.000 1.127 77 G CA 0.350 45.164 45.100 -0.476 0.000 0.766 77 G HN 0.168 nan 8.290 nan 0.000 0.552 78 Q N 0.641 120.299 119.800 -0.237 0.000 2.135 78 Q HA -0.098 4.241 4.340 -0.002 0.000 0.204 78 Q C 2.732 178.618 176.000 -0.190 0.000 0.981 78 Q CA 1.535 57.262 55.803 -0.127 0.000 0.856 78 Q CB -1.129 27.612 28.738 0.004 0.000 0.902 78 Q HN 0.455 nan 8.270 nan 0.000 0.425 79 G N 1.109 109.823 108.800 -0.143 0.000 2.432 79 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.219 79 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.219 79 G C 1.380 176.177 174.900 -0.172 0.000 1.135 79 G CA 0.477 45.520 45.100 -0.095 0.000 0.767 79 G HN 0.251 nan 8.290 nan 0.000 0.550 80 E N 0.501 120.465 120.200 -0.393 0.000 2.072 80 E HA -0.103 4.246 4.350 -0.002 0.000 0.190 80 E C 2.320 178.832 176.600 -0.147 0.000 0.982 80 E CA 0.826 56.995 56.400 -0.384 0.000 0.803 80 E CB -0.366 28.968 29.700 -0.610 0.000 0.755 80 E HN 0.835 nan 8.360 nan 0.000 0.453 81 W N 1.761 123.128 121.300 0.112 0.000 2.425 81 W HA -0.104 4.554 4.660 -0.003 0.000 0.277 81 W C 1.809 178.408 176.519 0.133 0.000 1.231 81 W CA -0.071 57.364 57.345 0.150 0.000 1.248 81 W CB -0.189 29.367 29.460 0.161 0.000 1.117 81 W HN -0.031 nan 8.180 nan 0.000 0.568 82 D N 0.856 121.360 120.400 0.175 0.000 2.084 82 D HA -0.175 4.464 4.640 -0.002 0.000 0.194 82 D C 2.115 178.448 176.300 0.054 0.000 0.990 82 D CA 1.284 55.343 54.000 0.098 0.000 0.826 82 D CB -0.874 39.952 40.800 0.044 0.000 0.971 82 D HN 0.052 nan 8.370 nan 0.000 0.453 83 L N 1.400 122.642 121.223 0.031 0.000 2.013 83 L HA -0.213 4.125 4.340 -0.002 0.000 0.212 83 L C 1.383 178.277 176.870 0.039 0.000 1.073 83 L CA 1.955 56.803 54.840 0.015 0.000 0.753 83 L CB -0.569 41.493 42.059 0.005 0.000 0.890 83 L HN -0.120 nan 8.230 nan 0.000 0.432 84 D N -0.774 119.696 120.400 0.116 0.000 2.084 84 D HA -0.155 4.484 4.640 -0.002 0.000 0.194 84 D C 2.390 178.734 176.300 0.073 0.000 0.990 84 D CA 1.798 55.874 54.000 0.127 0.000 0.826 84 D CB -0.502 40.445 40.800 0.244 0.000 0.971 84 D HN 0.586 nan 8.370 nan 0.000 0.453 85 S N 0.489 116.263 115.700 0.123 0.000 2.355 85 S HA -0.178 4.291 4.470 -0.002 0.000 0.222 85 S C 1.981 176.541 174.600 -0.067 0.000 1.031 85 S CA 0.840 59.089 58.200 0.082 0.000 0.993 85 S CB -0.571 62.798 63.200 0.281 0.000 0.859 85 S HN 0.247 nan 8.310 nan 0.000 0.453 86 Q N 1.135 120.813 119.800 -0.202 0.000 2.119 86 Q HA 0.012 4.351 4.340 -0.002 0.000 0.201 86 Q C 2.453 178.205 176.000 -0.413 0.000 0.972 86 Q CA 1.592 56.987 55.803 -0.680 0.000 0.847 86 Q CB -0.294 27.960 28.738 -0.806 0.000 0.903 86 Q HN 0.601 nan 8.270 nan 0.000 0.433 87 S N 0.658 116.276 115.700 -0.137 0.000 2.387 87 S HA -0.070 4.399 4.470 -0.002 0.000 0.226 87 S C 1.928 176.538 174.600 0.016 0.000 1.026 87 S CA 0.727 58.937 58.200 0.017 0.000 0.972 87 S CB -0.117 63.096 63.200 0.023 0.000 0.814 87 S HN 0.262 nan 8.310 nan 0.000 0.477 88 I N 1.176 121.732 120.570 -0.024 0.000 2.127 88 I HA -0.174 3.995 4.170 -0.002 0.000 0.241 88 I C 2.205 178.335 176.117 0.021 0.000 1.075 88 I CA 1.077 62.363 61.300 -0.024 0.000 1.334 88 I CB -0.469 37.506 38.000 -0.042 0.000 1.040 88 I HN 0.141 nan 8.210 nan 0.000 0.405 89 V N 0.891 120.831 119.914 0.043 0.000 2.343 89 V HA -0.211 3.908 4.120 -0.002 0.000 0.247 89 V C 2.552 178.778 176.094 0.220 0.000 1.051 89 V CA 2.148 64.534 62.300 0.142 0.000 1.036 89 V CB -1.454 30.517 31.823 0.247 0.000 0.654 89 V HN 0.596 nan 8.190 nan 0.000 0.451 90 G N -0.440 108.524 108.800 0.274 0.000 2.421 90 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.216 90 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.216 90 G C 1.832 176.870 174.900 0.230 0.000 1.171 90 G CA 1.207 46.503 45.100 0.327 0.000 0.775 90 G HN 0.520 nan 8.290 nan 0.000 0.543 91 S N 1.049 116.874 115.700 0.208 0.000 2.402 91 S HA 0.041 4.510 4.470 -0.002 0.000 0.229 91 S C 2.550 177.201 174.600 0.086 0.000 1.021 91 S CA 0.938 59.236 58.200 0.164 0.000 0.974 91 S CB -0.240 62.995 63.200 0.058 0.000 0.800 91 S HN 0.571 nan 8.310 nan 0.000 0.484 92 A N 0.496 123.351 122.820 0.058 0.000 2.239 92 A HA 0.415 4.734 4.320 -0.002 0.000 0.209 92 A C 1.659 179.267 177.584 0.041 0.000 1.171 92 A CA 0.890 52.941 52.037 0.025 0.000 0.768 92 A CB -0.926 18.079 19.000 0.009 0.000 0.790 92 A HN 0.920 nan 8.150 nan 0.000 0.478 93 G N -2.780 106.065 108.800 0.074 0.000 2.132 93 G HA2 0.171 4.130 3.960 -0.002 0.000 0.234 93 G HA3 0.171 4.130 3.960 -0.002 0.000 0.234 93 G C 1.382 176.318 174.900 0.060 0.000 0.989 93 G CA 0.689 45.827 45.100 0.063 0.000 0.676 93 G HN 2.099 nan 8.290 nan 0.000 0.522 94 G N -2.118 106.736 108.800 0.089 0.000 2.175 94 G HA2 0.384 4.343 3.960 -0.002 0.000 0.244 94 G HA3 0.384 4.343 3.960 -0.002 0.000 0.244 94 G C 0.466 175.406 174.900 0.066 0.000 0.982 94 G CA 1.046 46.197 45.100 0.085 0.000 0.641 94 G HN 2.506 nan 8.290 nan 0.000 0.527 95 A N -1.113 121.737 122.820 0.051 0.000 2.517 95 A HA 0.971 5.290 4.320 -0.002 0.000 0.297 95 A C -0.374 177.219 177.584 0.015 0.000 1.050 95 A CA 0.056 52.111 52.037 0.030 0.000 0.694 95 A CB 1.946 20.953 19.000 0.011 0.000 1.277 95 A HN 1.933 nan 8.150 nan 0.000 0.400 96 V N 0.431 120.351 119.914 0.010 0.000 3.007 96 V HA 0.570 4.689 4.120 -0.002 0.000 0.311 96 V C 0.953 177.038 176.094 -0.015 0.000 1.120 96 V CA -0.343 61.950 62.300 -0.013 0.000 0.980 96 V CB 1.481 33.292 31.823 -0.019 0.000 1.033 96 V HN 1.083 nan 8.190 nan 0.000 0.429 97 Q N 1.174 120.957 119.800 -0.028 0.000 2.050 97 Q HA -0.045 4.294 4.340 -0.002 0.000 0.202 97 Q C 0.801 176.790 176.000 -0.018 0.000 0.980 97 Q CA 2.216 58.005 55.803 -0.024 0.000 0.840 97 Q CB 0.195 28.914 28.738 -0.031 0.000 0.898 97 Q HN 0.858 nan 8.270 nan 0.000 0.424 98 Q N -0.719 119.065 119.800 -0.026 0.000 2.426 98 Q HA 0.421 4.760 4.340 -0.002 0.000 0.278 98 Q C -2.287 173.680 176.000 -0.055 0.000 1.007 98 Q CA -0.623 55.163 55.803 -0.027 0.000 0.850 98 Q CB 1.469 30.191 28.738 -0.027 0.000 1.427 98 Q HN 0.220 nan 8.270 nan 0.000 0.391 99 L N 3.869 125.053 121.223 -0.066 0.000 2.319 99 L HA 0.544 4.883 4.340 -0.002 0.000 0.281 99 L C -1.698 175.036 176.870 -0.228 0.000 1.005 99 L CA -0.232 54.504 54.840 -0.173 0.000 0.828 99 L CB 1.456 43.417 42.059 -0.163 0.000 1.227 99 L HN 0.630 nan 8.230 nan 0.000 0.415 100 L N 5.510 126.548 121.223 -0.308 0.000 2.287 100 L HA 0.437 4.776 4.340 -0.002 0.000 0.287 100 L C -0.977 175.603 176.870 -0.484 0.000 1.022 100 L CA -0.378 54.255 54.840 -0.344 0.000 0.814 100 L CB 0.952 42.795 42.059 -0.360 0.000 1.217 100 L HN 0.447 nan 8.230 nan 0.000 0.420 101 F N 2.606 122.384 119.950 -0.287 0.000 2.350 101 F HA 0.299 4.825 4.527 -0.002 0.000 0.365 101 F C -0.134 175.480 175.800 -0.310 0.000 1.122 101 F CA -0.383 57.486 58.000 -0.219 0.000 1.139 101 F CB 0.382 39.283 39.000 -0.165 0.000 1.220 101 F HN 0.270 nan 8.300 nan 0.000 0.499 102 Y N 4.143 124.463 120.300 0.033 0.000 2.595 102 Y HA 0.333 4.882 4.550 -0.002 0.000 0.347 102 Y C 0.259 176.140 175.900 -0.032 0.000 1.025 102 Y CA -0.511 57.593 58.100 0.006 0.000 1.295 102 Y CB 0.353 38.829 38.460 0.026 0.000 1.147 102 Y HN 0.407 nan 8.280 nan 0.000 0.515 103 M N 3.526 123.164 119.600 0.063 0.000 2.120 103 M HA 0.420 4.899 4.480 -0.002 0.000 0.354 103 M C 0.211 176.599 176.300 0.146 0.000 1.287 103 M CA -0.501 54.822 55.300 0.040 0.000 1.103 103 M CB 0.868 33.493 32.600 0.042 0.000 1.623 103 M HN 0.639 nan 8.290 nan 0.000 0.471 104 A N 2.628 125.488 122.820 0.065 0.000 2.450 104 A HA 0.151 4.470 4.320 -0.002 0.000 0.255 104 A C -0.145 177.482 177.584 0.073 0.000 1.096 104 A CA -0.472 51.602 52.037 0.062 0.000 0.778 104 A CB 0.126 19.096 19.000 -0.050 0.000 1.031 104 A HN 0.771 nan 8.150 nan 0.000 0.494 105 D N 1.653 122.069 120.400 0.027 0.000 2.458 105 D HA 0.047 4.686 4.640 -0.002 0.000 0.243 105 D C 0.865 177.033 176.300 -0.219 0.000 1.146 105 D CA 0.603 54.404 54.000 -0.332 0.000 0.877 105 D CB 0.702 41.361 40.800 -0.235 0.000 1.176 105 D HN 0.563 nan 8.370 nan 0.000 0.461 106 Q N 1.207 120.858 119.800 -0.247 0.000 2.392 106 Q HA 0.030 4.369 4.340 -0.002 0.000 0.203 106 Q C 1.016 176.949 176.000 -0.111 0.000 0.917 106 Q CA 0.258 55.986 55.803 -0.125 0.000 0.939 106 Q CB 0.371 29.060 28.738 -0.081 0.000 1.063 106 Q HN 0.498 nan 8.270 nan 0.000 0.516 107 S N -1.291 114.324 115.700 -0.141 0.000 2.593 107 S HA 0.501 4.970 4.470 -0.002 0.000 0.236 107 S C 0.498 175.053 174.600 -0.076 0.000 0.991 107 S CA -0.493 57.648 58.200 -0.098 0.000 0.963 107 S CB 0.649 63.789 63.200 -0.099 0.000 0.865 107 S HN 0.212 nan 8.310 nan 0.000 0.488 108 A N 2.174 124.949 122.820 -0.076 0.000 2.286 108 A HA 0.737 5.056 4.320 -0.002 0.000 0.286 108 A C 0.610 178.173 177.584 -0.035 0.000 1.097 108 A CA -0.376 51.632 52.037 -0.047 0.000 0.821 108 A CB 0.401 19.377 19.000 -0.040 0.000 1.076 108 A HN 0.703 nan 8.150 nan 0.000 0.490 109 S N 0.515 116.203 115.700 -0.020 0.000 2.585 109 S HA 0.538 5.007 4.470 -0.002 0.000 0.273 109 S C 1.030 175.623 174.600 -0.013 0.000 1.339 109 S CA 0.016 58.207 58.200 -0.015 0.000 1.028 109 S CB 0.375 63.571 63.200 -0.007 0.000 0.906 109 S HN 2.582 nan 8.310 nan 0.000 0.528 110 G N 2.517 111.309 108.800 -0.013 0.000 2.614 110 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.303 110 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.303 110 G C 0.240 175.124 174.900 -0.026 0.000 1.270 110 G CA 0.390 45.485 45.100 -0.008 0.000 0.988 110 G HN 0.818 nan 8.290 nan 0.000 0.551 111 N N 1.571 120.270 118.700 -0.000 0.000 2.251 111 N HA 0.096 4.835 4.740 -0.002 0.000 0.217 111 N C 2.105 177.637 175.510 0.037 0.000 1.124 111 N CA 1.230 54.278 53.050 -0.003 0.000 0.843 111 N CB 0.212 38.738 38.487 0.065 0.000 1.024 111 N HN 0.831 nan 8.380 nan 0.000 0.501 112 T N -3.102 111.465 114.554 0.022 0.000 2.915 112 T HA -0.046 4.303 4.350 -0.002 0.000 0.269 112 T C 2.056 176.763 174.700 0.012 0.000 1.071 112 T CA 1.146 63.263 62.100 0.030 0.000 1.132 112 T CB -0.305 68.576 68.868 0.021 0.000 0.878 112 T HN 0.134 nan 8.240 nan 0.000 0.479 113 G N 1.619 110.411 108.800 -0.013 0.000 2.421 113 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.216 113 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.216 113 G C 1.410 176.279 174.900 -0.051 0.000 1.171 113 G CA 0.930 46.016 45.100 -0.024 0.000 0.775 113 G HN 0.458 nan 8.290 nan 0.000 0.543 114 L N 0.945 122.119 121.223 -0.082 0.000 2.046 114 L HA 0.002 4.341 4.340 -0.002 0.000 0.208 114 L C 3.005 179.719 176.870 -0.261 0.000 1.077 114 L CA 2.434 57.143 54.840 -0.217 0.000 0.747 114 L CB -0.952 41.033 42.059 -0.124 0.000 0.896 114 L HN 0.202 nan 8.230 nan 0.000 0.432 115 T N -0.768 113.799 114.554 0.022 0.000 2.720 115 T HA -0.259 4.090 4.350 -0.002 0.000 0.268 115 T C 1.802 176.538 174.700 0.060 0.000 1.037 115 T CA 1.846 64.029 62.100 0.138 0.000 1.144 115 T CB -0.216 68.740 68.868 0.147 0.000 0.864 115 T HN 0.480 nan 8.240 nan 0.000 0.444 116 Q N 0.403 120.216 119.800 0.021 0.000 2.170 116 Q HA 0.027 4.366 4.340 -0.002 0.000 0.203 116 Q C 2.683 178.699 176.000 0.026 0.000 0.976 116 Q CA 1.253 57.076 55.803 0.034 0.000 0.858 116 Q CB -0.277 28.489 28.738 0.047 0.000 0.907 116 Q HN 0.568 nan 8.270 nan 0.000 0.433 117 A N 0.442 123.236 122.820 -0.045 0.000 1.898 117 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 117 A C 1.799 179.380 177.584 -0.005 0.000 1.181 117 A CA 0.969 52.985 52.037 -0.034 0.000 0.620 117 A CB -0.825 18.100 19.000 -0.124 0.000 0.819 117 A HN 0.346 nan 8.150 nan 0.000 0.442 118 F N 0.051 120.045 119.950 0.073 0.000 2.095 118 F HA -0.241 4.285 4.527 -0.002 0.000 0.298 118 F C 2.414 178.196 175.800 -0.029 0.000 1.104 118 F CA 1.369 59.397 58.000 0.046 0.000 1.232 118 F CB -0.424 38.503 39.000 -0.122 0.000 0.987 118 F HN 0.310 nan 8.300 nan 0.000 0.475 119 N N 0.420 119.195 118.700 0.124 0.000 2.104 119 N HA -0.243 4.496 4.740 -0.002 0.000 0.190 119 N C 1.731 177.264 175.510 0.040 0.000 1.024 119 N CA 1.312 54.392 53.050 0.049 0.000 0.853 119 N CB -0.249 38.259 38.487 0.035 0.000 1.008 119 N HN 0.154 nan 8.380 nan 0.000 0.424 120 Q N -0.082 119.738 119.800 0.034 0.000 2.084 120 Q HA 0.072 4.411 4.340 -0.002 0.000 0.202 120 Q C 1.878 177.826 176.000 -0.087 0.000 0.978 120 Q CA 1.802 57.627 55.803 0.037 0.000 0.844 120 Q CB -0.574 28.247 28.738 0.138 0.000 0.898 120 Q HN 0.453 nan 8.270 nan 0.000 0.426 121 A N -0.753 121.840 122.820 -0.379 0.000 1.933 121 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 121 A C 2.215 179.731 177.584 -0.113 0.000 1.175 121 A CA 1.703 53.342 52.037 -0.662 0.000 0.628 121 A CB -0.711 17.864 19.000 -0.707 0.000 0.814 121 A HN 0.280 nan 8.150 nan 0.000 0.444 122 V N -0.817 119.134 119.914 0.062 0.000 2.323 122 V HA -0.155 3.964 4.120 -0.002 0.000 0.244 122 V C 2.773 178.907 176.094 0.066 0.000 1.041 122 V CA 2.135 64.505 62.300 0.118 0.000 1.025 122 V CB -0.661 31.238 31.823 0.127 0.000 0.656 122 V HN 0.649 nan 8.190 nan 0.000 0.451 123 S N -0.039 115.689 115.700 0.048 0.000 2.368 123 S HA -0.235 4.234 4.470 -0.002 0.000 0.225 123 S C 1.740 176.374 174.600 0.056 0.000 1.030 123 S CA 1.953 60.181 58.200 0.047 0.000 0.999 123 S CB -0.434 62.793 63.200 0.045 0.000 0.844 123 S HN 0.639 nan 8.310 nan 0.000 0.459 124 D N 1.323 121.765 120.400 0.069 0.000 2.117 124 D HA -0.049 4.590 4.640 -0.002 0.000 0.197 124 D C 1.010 177.357 176.300 0.078 0.000 0.987 124 D CA 0.970 55.024 54.000 0.091 0.000 0.829 124 D CB -0.687 40.209 40.800 0.161 0.000 0.961 124 D HN 0.524 nan 8.370 nan 0.000 0.460 125 N N -0.782 117.960 118.700 0.070 0.000 2.725 125 N HA -0.188 4.551 4.740 -0.002 0.000 0.251 125 N C 0.689 176.235 175.510 0.060 0.000 1.031 125 N CA 0.742 53.830 53.050 0.063 0.000 0.720 125 N CB -0.940 37.582 38.487 0.058 0.000 0.930 125 N HN 0.197 nan 8.380 nan 0.000 0.543 126 V N -3.569 116.392 119.914 0.078 0.000 3.048 126 V HA 0.602 4.721 4.120 -0.002 0.000 0.241 126 V C 1.023 177.148 176.094 0.053 0.000 1.129 126 V CA 0.648 62.988 62.300 0.067 0.000 1.128 126 V CB -0.098 31.771 31.823 0.076 0.000 0.849 126 V HN 0.510 nan 8.190 nan 0.000 0.475 127 A N 0.966 123.827 122.820 0.069 0.000 2.366 127 A HA 0.560 4.879 4.320 -0.002 0.000 0.272 127 A C 1.049 178.629 177.584 -0.007 0.000 1.135 127 A CA 0.037 52.091 52.037 0.029 0.000 0.804 127 A CB 1.095 20.128 19.000 0.056 0.000 1.064 127 A HN 0.343 nan 8.150 nan 0.000 0.499 128 K N 1.556 121.945 120.400 -0.019 0.000 2.167 128 K HA 0.104 4.423 4.320 -0.002 0.000 0.203 128 K C -0.008 176.598 176.600 0.009 0.000 1.052 128 K CA 1.304 57.586 56.287 -0.008 0.000 0.956 128 K CB 0.089 32.562 32.500 -0.044 0.000 0.735 128 K HN 0.500 nan 8.250 nan 0.000 0.451 129 V N 1.494 121.391 119.914 -0.030 0.000 2.709 129 V HA 0.448 4.567 4.120 -0.002 0.000 0.308 129 V C -1.081 174.941 176.094 -0.120 0.000 1.062 129 V CA -1.026 61.267 62.300 -0.013 0.000 0.901 129 V CB 1.809 33.654 31.823 0.037 0.000 1.003 129 V HN -0.078 nan 8.190 nan 0.000 0.425 130 I N 3.486 123.918 120.570 -0.230 0.000 2.499 130 I HA 0.399 4.568 4.170 -0.002 0.000 0.288 130 I C -0.069 175.984 176.117 -0.107 0.000 1.048 130 I CA -0.278 60.843 61.300 -0.299 0.000 1.062 130 I CB 1.838 39.360 38.000 -0.798 0.000 1.238 130 I HN 0.624 nan 8.210 nan 0.000 0.426 131 N N 5.254 123.961 118.700 0.012 0.000 2.479 131 N HA 0.476 5.215 4.740 -0.002 0.000 0.285 131 N C -1.369 174.269 175.510 0.214 0.000 1.075 131 N CA -0.168 52.947 53.050 0.109 0.000 0.967 131 N CB 1.564 40.099 38.487 0.081 0.000 1.137 131 N HN 0.373 nan 8.380 nan 0.000 0.472 132 V N 2.630 122.698 119.914 0.257 0.000 2.380 132 V HA 0.160 4.279 4.120 -0.002 0.000 0.268 132 V C -0.024 176.239 176.094 0.282 0.000 1.008 132 V CA -0.662 61.840 62.300 0.337 0.000 0.823 132 V CB 0.813 32.873 31.823 0.395 0.000 1.053 132 V HN 0.611 nan 8.190 nan 0.000 0.446 133 S N 6.031 121.913 115.700 0.304 0.000 3.812 133 S HA 0.622 5.091 4.470 -0.002 0.000 0.195 133 S C -0.291 174.501 174.600 0.320 0.000 1.460 133 S CA -0.303 58.063 58.200 0.276 0.000 1.052 133 S CB -0.607 62.745 63.200 0.254 0.000 1.385 133 S HN 0.682 nan 8.310 nan 0.000 0.490 134 L N -2.442 118.975 121.223 0.323 0.000 2.869 134 L HA 1.048 5.387 4.340 -0.002 0.000 0.265 134 L C -0.444 176.651 176.870 0.376 0.000 1.011 134 L CA -0.680 54.377 54.840 0.362 0.000 0.913 134 L CB 0.803 43.113 42.059 0.419 0.000 1.490 134 L HN 0.198 nan 8.230 nan 0.000 0.410 135 G N -1.250 107.823 108.800 0.456 0.000 2.315 135 G HA2 0.547 4.506 3.960 -0.002 0.000 0.294 135 G HA3 0.547 4.506 3.960 -0.002 0.000 0.294 135 G C -2.466 172.857 174.900 0.704 0.000 1.300 135 G CA -0.006 45.430 45.100 0.560 0.000 0.843 135 G HN 1.936 nan 8.290 nan 0.000 0.527 136 W N -2.343 119.097 121.300 0.232 0.000 2.937 136 W HA 0.546 5.206 4.660 0.000 0.000 0.360 136 W C -0.108 176.542 176.519 0.218 0.000 1.215 136 W CA -1.082 56.383 57.345 0.201 0.000 1.183 136 W CB 0.566 30.143 29.460 0.195 0.000 1.458 136 W HN 1.067 nan 8.180 nan 0.000 0.574 137 c N 3.595 122.332 118.600 0.228 0.000 2.419 137 c HA -0.031 4.538 4.570 -0.002 0.000 0.398 137 c C 1.937 175.978 174.090 -0.082 0.000 1.498 137 c CA 1.235 57.618 56.329 0.090 0.000 1.494 137 c CB -0.863 41.746 42.510 0.164 0.000 2.485 137 c HN 0.900 nan 8.230 nan 0.000 0.608 138 E N 4.909 125.099 120.200 -0.017 0.000 2.204 138 E HA -0.109 4.240 4.350 -0.002 0.000 0.195 138 E C 1.931 178.544 176.600 0.022 0.000 0.990 138 E CA 1.415 57.804 56.400 -0.017 0.000 0.821 138 E CB -0.195 29.604 29.700 0.164 0.000 0.750 138 E HN 0.829 nan 8.360 nan 0.000 0.477 139 A N 1.579 124.481 122.820 0.137 0.000 1.969 139 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 139 A C 1.671 179.296 177.584 0.068 0.000 1.169 139 A CA 1.575 53.733 52.037 0.201 0.000 0.635 139 A CB -0.265 18.849 19.000 0.188 0.000 0.810 139 A HN 0.193 nan 8.150 nan 0.000 0.445 140 D N 0.211 120.662 120.400 0.084 0.000 2.123 140 D HA 0.000 4.639 4.640 -0.002 0.000 0.200 140 D C 2.259 178.655 176.300 0.160 0.000 0.976 140 D CA 1.432 55.529 54.000 0.163 0.000 0.831 140 D CB -0.480 40.516 40.800 0.326 0.000 0.974 140 D HN 0.395 nan 8.370 nan 0.000 0.469 141 A N 1.168 123.998 122.820 0.017 0.000 1.933 141 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 141 A C 1.995 179.419 177.584 -0.267 0.000 1.175 141 A CA 1.503 53.477 52.037 -0.104 0.000 0.628 141 A CB -0.737 17.811 19.000 -0.753 0.000 0.814 141 A HN 0.236 nan 8.150 nan 0.000 0.444 142 N N 0.186 118.665 118.700 -0.369 0.000 2.188 142 N HA -0.103 4.636 4.740 -0.002 0.000 0.184 142 N C 1.873 177.213 175.510 -0.283 0.000 1.018 142 N CA 1.185 53.945 53.050 -0.483 0.000 0.858 142 N CB -0.172 37.801 38.487 -0.858 0.000 0.989 142 N HN 0.379 nan 8.380 nan 0.000 0.426 143 A N 1.034 123.766 122.820 -0.147 0.000 2.015 143 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 143 A C 1.291 178.845 177.584 -0.050 0.000 1.163 143 A CA 1.779 53.771 52.037 -0.074 0.000 0.646 143 A CB -0.224 18.771 19.000 -0.007 0.000 0.806 143 A HN 0.621 nan 8.150 nan 0.000 0.448 144 D N -3.414 116.969 120.400 -0.028 0.000 2.395 144 D HA 0.329 4.968 4.640 -0.002 0.000 0.213 144 D C 1.041 177.326 176.300 -0.024 0.000 1.110 144 D CA 0.721 54.718 54.000 -0.005 0.000 0.835 144 D CB -0.336 40.489 40.800 0.041 0.000 0.965 144 D HN 0.675 nan 8.370 nan 0.000 0.505 145 G N -0.246 108.508 108.800 -0.077 0.000 2.176 145 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.253 145 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.253 145 G C 1.231 176.082 174.900 -0.082 0.000 0.979 145 G CA 0.639 45.685 45.100 -0.090 0.000 0.641 145 G HN 0.350 nan 8.290 nan 0.000 0.530 146 T N 0.592 115.122 114.554 -0.041 0.000 2.746 146 T HA -0.034 4.315 4.350 -0.002 0.000 0.267 146 T C 2.401 177.033 174.700 -0.114 0.000 1.039 146 T CA 1.456 63.580 62.100 0.041 0.000 1.142 146 T CB -0.115 68.916 68.868 0.271 0.000 0.866 146 T HN 0.437 nan 8.240 nan 0.000 0.444 147 L N 0.718 121.661 121.223 -0.468 0.000 1.989 147 L HA -0.219 4.120 4.340 -0.002 0.000 0.211 147 L C 2.847 179.431 176.870 -0.477 0.000 1.071 147 L CA 1.882 56.121 54.840 -1.001 0.000 0.749 147 L CB -0.428 40.889 42.059 -1.237 0.000 0.890 147 L HN 0.293 nan 8.230 nan 0.000 0.431 148 Q N -0.540 119.071 119.800 -0.314 0.000 2.096 148 Q HA -0.253 4.086 4.340 -0.002 0.000 0.204 148 Q C 2.103 178.054 176.000 -0.082 0.000 0.982 148 Q CA 1.879 57.580 55.803 -0.170 0.000 0.850 148 Q CB -0.202 28.450 28.738 -0.143 0.000 0.901 148 Q HN 0.678 nan 8.270 nan 0.000 0.422 149 A N 0.793 123.577 122.820 -0.061 0.000 1.902 149 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 149 A C 1.795 179.362 177.584 -0.028 0.000 1.181 149 A CA 1.678 53.701 52.037 -0.024 0.000 0.623 149 A CB -0.496 18.507 19.000 0.006 0.000 0.818 149 A HN 0.551 nan 8.150 nan 0.000 0.443 150 E N -0.776 119.441 120.200 0.030 0.000 2.152 150 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 150 E C 1.450 177.917 176.600 -0.222 0.000 0.983 150 E CA 0.809 57.159 56.400 -0.082 0.000 0.818 150 E CB -0.143 29.720 29.700 0.272 0.000 0.758 150 E HN 0.510 nan 8.360 nan 0.000 0.467 151 D N 0.798 121.299 120.400 0.168 0.000 2.178 151 D HA -0.112 4.527 4.640 -0.002 0.000 0.201 151 D C 1.829 178.146 176.300 0.028 0.000 0.980 151 D CA 0.846 55.000 54.000 0.257 0.000 0.842 151 D CB 0.105 41.084 40.800 0.297 0.000 0.948 151 D HN 0.029 nan 8.370 nan 0.000 0.472 152 R N -0.212 120.264 120.500 -0.040 0.000 2.091 152 R HA -0.089 4.250 4.340 -0.002 0.000 0.238 152 R C 2.515 178.750 176.300 -0.107 0.000 1.136 152 R CA 0.961 57.029 56.100 -0.055 0.000 0.959 152 R CB -0.248 30.023 30.300 -0.048 0.000 0.856 152 R HN 0.296 nan 8.270 nan 0.000 0.437 153 I N -0.089 120.345 120.570 -0.227 0.000 2.179 153 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 153 I C 1.752 177.683 176.117 -0.309 0.000 1.088 153 I CA 1.305 62.426 61.300 -0.298 0.000 1.357 153 I CB -0.238 37.511 38.000 -0.418 0.000 1.051 153 I HN 0.025 nan 8.210 nan 0.000 0.409 154 F N 0.986 120.773 119.950 -0.273 0.000 2.186 154 F HA -0.134 4.392 4.527 -0.002 0.000 0.299 154 F C 2.606 178.264 175.800 -0.236 0.000 1.090 154 F CA 0.913 58.681 58.000 -0.387 0.000 1.307 154 F CB -1.385 37.338 39.000 -0.462 0.000 1.019 154 F HN -0.001 nan 8.300 nan 0.000 0.489 155 A N -0.147 122.676 122.820 0.006 0.000 1.908 155 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 155 A C 2.293 179.865 177.584 -0.021 0.000 1.181 155 A CA 2.387 54.413 52.037 -0.018 0.000 0.627 155 A CB -1.369 17.634 19.000 0.006 0.000 0.818 155 A HN 0.359 nan 8.150 nan 0.000 0.445 156 T N 0.349 114.894 114.554 -0.015 0.000 2.746 156 T HA -0.036 4.313 4.350 -0.002 0.000 0.267 156 T C 2.226 176.948 174.700 0.036 0.000 1.039 156 T CA 1.617 63.721 62.100 0.007 0.000 1.142 156 T CB -0.515 68.355 68.868 0.003 0.000 0.866 156 T HN 0.625 nan 8.240 nan 0.000 0.444 157 A N 1.699 124.555 122.820 0.061 0.000 1.865 157 A HA 0.038 4.357 4.320 -0.002 0.000 0.217 157 A C 2.686 180.323 177.584 0.088 0.000 1.191 157 A CA 2.107 54.239 52.037 0.159 0.000 0.623 157 A CB -1.291 17.924 19.000 0.359 0.000 0.826 157 A HN 0.523 nan 8.150 nan 0.000 0.444 158 A N -0.343 122.440 122.820 -0.062 0.000 1.902 158 A HA 0.137 4.456 4.320 -0.002 0.000 0.217 158 A C 2.500 180.090 177.584 0.010 0.000 1.181 158 A CA 2.237 54.163 52.037 -0.186 0.000 0.623 158 A CB -1.038 17.623 19.000 -0.565 0.000 0.818 158 A HN 1.171 nan 8.150 nan 0.000 0.443 159 A N 0.175 123.005 122.820 0.015 0.000 1.972 159 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 159 A C 2.059 179.681 177.584 0.064 0.000 1.169 159 A CA 1.554 53.619 52.037 0.047 0.000 0.635 159 A CB -0.558 18.463 19.000 0.036 0.000 0.810 159 A HN 0.803 nan 8.150 nan 0.000 0.446 160 Q N -1.816 118.027 119.800 0.072 0.000 2.403 160 Q HA 0.368 4.707 4.340 -0.002 0.000 0.203 160 Q C 0.915 176.974 176.000 0.098 0.000 0.932 160 Q CA 0.598 56.447 55.803 0.078 0.000 0.945 160 Q CB -0.161 28.620 28.738 0.073 0.000 1.045 160 Q HN 0.904 nan 8.270 nan 0.000 0.511 161 G N 0.778 109.656 108.800 0.130 0.000 2.141 161 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.242 161 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.242 161 G C -0.278 174.744 174.900 0.203 0.000 0.982 161 G CA 0.028 45.228 45.100 0.166 0.000 0.662 161 G HN 0.425 nan 8.290 nan 0.000 0.527 162 Q N 0.276 120.200 119.800 0.207 0.000 2.259 162 Q HA 0.557 4.896 4.340 -0.002 0.000 0.246 162 Q C -0.330 175.883 176.000 0.354 0.000 0.920 162 Q CA 0.041 55.974 55.803 0.217 0.000 0.895 162 Q CB 1.170 30.011 28.738 0.172 0.000 1.220 162 Q HN 0.164 nan 8.270 nan 0.000 0.439 163 T N 2.864 117.626 114.554 0.348 0.000 2.801 163 T HA 0.351 4.700 4.350 -0.002 0.000 0.306 163 T C -0.803 174.049 174.700 0.254 0.000 1.020 163 T CA -0.344 62.033 62.100 0.461 0.000 0.948 163 T CB -0.036 69.136 68.868 0.508 0.000 0.962 163 T HN 0.233 nan 8.240 nan 0.000 0.465 164 F N 2.263 122.351 119.950 0.230 0.000 2.427 164 F HA 0.430 4.956 4.527 -0.002 0.000 0.352 164 F C 1.104 176.988 175.800 0.140 0.000 1.100 164 F CA -0.264 57.804 58.000 0.113 0.000 1.191 164 F CB 1.192 40.140 39.000 -0.087 0.000 1.128 164 F HN 0.358 nan 8.300 nan 0.000 0.533 165 S N 3.282 119.145 115.700 0.271 0.000 2.449 165 S HA 0.774 5.243 4.470 -0.002 0.000 0.310 165 S C -1.167 173.541 174.600 0.180 0.000 1.096 165 S CA -0.544 57.817 58.200 0.269 0.000 1.095 165 S CB 0.703 64.126 63.200 0.371 0.000 1.007 165 S HN 0.353 nan 8.310 nan 0.000 0.474 166 V N 4.380 124.355 119.914 0.100 0.000 2.577 166 V HA 0.428 4.547 4.120 -0.002 0.000 0.303 166 V C 0.061 176.193 176.094 0.063 0.000 1.042 166 V CA -0.929 61.401 62.300 0.050 0.000 0.872 166 V CB 1.849 33.606 31.823 -0.109 0.000 0.998 166 V HN 0.925 nan 8.190 nan 0.000 0.423 167 S N 2.483 118.247 115.700 0.107 0.000 2.552 167 S HA 0.018 4.487 4.470 -0.002 0.000 0.289 167 S C 1.473 176.133 174.600 0.099 0.000 1.304 167 S CA 0.341 58.611 58.200 0.117 0.000 1.063 167 S CB 0.974 64.267 63.200 0.156 0.000 0.848 167 S HN 1.099 nan 8.310 nan 0.000 0.499 168 S N 2.216 117.975 115.700 0.097 0.000 2.461 168 S HA 0.354 4.823 4.470 -0.002 0.000 0.228 168 S C 0.973 175.633 174.600 0.100 0.000 1.005 168 S CA 0.229 58.475 58.200 0.078 0.000 0.942 168 S CB -0.472 62.764 63.200 0.060 0.000 0.776 168 S HN 1.499 nan 8.310 nan 0.000 0.514 169 G N 0.064 108.955 108.800 0.152 0.000 2.362 169 G HA2 0.178 4.137 3.960 -0.002 0.000 0.656 169 G HA3 0.178 4.137 3.960 -0.002 0.000 0.656 169 G C -1.242 173.787 174.900 0.215 0.000 1.376 169 G CA -0.162 45.032 45.100 0.158 0.000 0.971 169 G HN 0.087 nan 8.290 nan 0.000 0.636 170 D N -0.220 120.283 120.400 0.171 0.000 2.469 170 D HA 0.290 4.929 4.640 -0.002 0.000 0.215 170 D C 1.211 177.387 176.300 -0.206 0.000 1.154 170 D CA 0.211 54.334 54.000 0.204 0.000 0.832 170 D CB 0.962 42.044 40.800 0.470 0.000 1.008 170 D HN 0.358 nan 8.370 nan 0.000 0.506 171 E N 0.067 120.147 120.200 -0.200 0.000 2.558 171 E HA 0.377 4.726 4.350 -0.002 0.000 0.205 171 E C 1.173 177.645 176.600 -0.213 0.000 1.006 171 E CA -0.121 56.121 56.400 -0.263 0.000 0.961 171 E CB 0.559 30.167 29.700 -0.153 0.000 1.044 171 E HN 0.157 nan 8.360 nan 0.000 0.465 172 G N 0.845 109.494 108.800 -0.252 0.000 2.594 172 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.297 172 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.297 172 G C 1.225 175.964 174.900 -0.268 0.000 1.273 172 G CA 0.835 45.777 45.100 -0.263 0.000 0.974 172 G HN 0.593 nan 8.290 nan 0.000 0.552 173 V N -2.810 116.825 119.914 -0.464 0.000 3.444 173 V HA 0.219 4.338 4.120 -0.002 0.000 0.271 173 V C 1.594 177.443 176.094 -0.408 0.000 1.188 173 V CA 2.112 64.102 62.300 -0.517 0.000 1.168 173 V CB -0.914 30.369 31.823 -0.900 0.000 0.810 173 V HN 0.664 nan 8.190 nan 0.000 0.500 174 Y N 0.207 120.481 120.300 -0.044 0.000 2.801 174 Y HA 0.408 4.957 4.550 -0.001 0.000 0.318 174 Y C 1.964 177.845 175.900 -0.032 0.000 1.073 174 Y CA -0.175 57.908 58.100 -0.027 0.000 1.360 174 Y CB 0.285 38.712 38.460 -0.054 0.000 1.220 174 Y HN 0.248 nan 8.280 nan 0.000 0.536 175 E N 0.424 120.666 120.200 0.070 0.000 2.085 175 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 175 E C 1.418 178.078 176.600 0.100 0.000 0.994 175 E CA 1.713 58.152 56.400 0.065 0.000 0.801 175 E CB -0.256 29.474 29.700 0.051 0.000 0.743 175 E HN 0.495 nan 8.360 nan 0.000 0.453 176 c N 0.683 119.344 118.600 0.102 0.000 2.626 176 c HA 0.250 4.818 4.570 -0.002 0.000 0.266 176 c C 1.081 175.230 174.090 0.099 0.000 1.317 176 c CA -0.291 56.099 56.329 0.102 0.000 1.716 176 c CB -1.653 40.904 42.510 0.078 0.000 1.819 176 c HN 0.305 nan 8.230 nan 0.000 0.578 177 N N 2.482 121.250 118.700 0.113 0.000 3.188 177 N HA 0.079 4.818 4.740 -0.002 0.000 0.279 177 N C 0.219 175.807 175.510 0.130 0.000 1.213 177 N CA 0.290 53.395 53.050 0.092 0.000 1.138 177 N CB -0.820 37.707 38.487 0.066 0.000 1.417 177 N HN 0.251 nan 8.380 nan 0.000 0.526 178 N N 2.132 120.896 118.700 0.106 0.000 2.714 178 N HA -0.294 4.445 4.740 -0.002 0.000 0.252 178 N C -0.900 174.741 175.510 0.218 0.000 1.014 178 N CA 0.858 53.984 53.050 0.127 0.000 0.735 178 N CB -0.959 37.538 38.487 0.018 0.000 0.924 178 N HN 0.715 nan 8.380 nan 0.000 0.540 179 R N -1.185 119.403 120.500 0.146 0.000 3.146 179 R HA -0.151 4.188 4.340 -0.002 0.000 0.250 179 R C 0.846 177.131 176.300 -0.025 0.000 0.912 179 R CA 1.477 57.625 56.100 0.079 0.000 0.633 179 R CB -1.698 28.654 30.300 0.087 0.000 1.180 179 R HN 1.152 nan 8.270 nan 0.000 0.464 180 G N -0.526 108.258 108.800 -0.027 0.000 2.168 180 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.197 180 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.197 180 G C -0.354 174.350 174.900 -0.326 0.000 0.997 180 G CA 0.021 45.005 45.100 -0.194 0.000 0.658 180 G HN 0.396 nan 8.290 nan 0.000 0.513 181 Y N 1.031 121.248 120.300 -0.138 0.000 2.377 181 Y HA 0.445 4.995 4.550 0.000 0.000 0.330 181 Y C -1.689 173.967 175.900 -0.407 0.000 1.108 181 Y CA -1.940 56.030 58.100 -0.217 0.000 1.308 181 Y CB 0.726 39.087 38.460 -0.166 0.000 1.216 181 Y HN -0.026 nan 8.280 nan 0.000 0.518 182 P HA -0.081 nan 4.420 nan 0.000 0.262 182 P C -0.198 176.644 177.300 -0.763 0.000 1.182 182 P CA 0.636 63.227 63.100 -0.847 0.000 0.761 182 P CB 0.491 31.971 31.700 -0.366 0.000 0.795 183 D N 2.450 122.125 120.400 -1.208 0.000 2.837 183 D HA 0.252 4.891 4.640 -0.002 0.000 0.340 183 D C 1.119 177.199 176.300 -0.367 0.000 1.451 183 D CA 0.325 54.011 54.000 -0.524 0.000 0.798 183 D CB -0.140 40.508 40.800 -0.254 0.000 1.169 183 D HN 0.467 nan 8.370 nan 0.000 0.449 184 G N 1.004 109.506 108.800 -0.497 0.000 2.591 184 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.298 184 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.298 184 G C 1.034 175.440 174.900 -0.823 0.000 1.195 184 G CA 0.719 45.191 45.100 -1.047 0.000 0.989 184 G HN 0.724 nan 8.290 nan 0.000 0.551 185 S N -0.529 114.742 115.700 -0.716 0.000 2.631 185 S HA 0.378 4.847 4.470 -0.002 0.000 0.217 185 S C 0.790 174.854 174.600 -0.892 0.000 0.958 185 S CA 1.254 59.110 58.200 -0.573 0.000 0.920 185 S CB 0.107 63.141 63.200 -0.277 0.000 0.776 185 S HN 0.943 nan 8.310 nan 0.000 0.517 186 T N 3.166 117.460 114.554 -0.432 0.000 2.723 186 T HA 0.377 4.726 4.350 -0.002 0.000 0.297 186 T C -0.848 173.835 174.700 -0.028 0.000 0.925 186 T CA -0.199 61.737 62.100 -0.273 0.000 1.030 186 T CB -0.149 68.656 68.868 -0.105 0.000 0.905 186 T HN 0.376 nan 8.240 nan 0.000 0.502 187 Y N 1.573 121.824 120.300 -0.083 0.000 2.446 187 Y HA 0.620 5.168 4.550 -0.002 0.000 0.338 187 Y C 0.856 176.665 175.900 -0.152 0.000 1.055 187 Y CA -1.205 56.797 58.100 -0.163 0.000 1.101 187 Y CB 1.900 40.214 38.460 -0.244 0.000 1.221 187 Y HN 0.694 nan 8.280 nan 0.000 0.460 188 S N 0.805 116.521 115.700 0.028 0.000 2.656 188 S HA 0.834 5.303 4.470 -0.002 0.000 0.273 188 S C -1.120 173.451 174.600 -0.048 0.000 1.168 188 S CA -0.837 57.339 58.200 -0.040 0.000 0.817 188 S CB 1.541 64.745 63.200 0.008 0.000 1.146 188 S HN 0.794 nan 8.310 nan 0.000 0.475 189 V N -1.950 117.939 119.914 -0.042 0.000 3.160 189 V HA 0.921 5.040 4.120 -0.002 0.000 0.310 189 V C -0.116 176.000 176.094 0.037 0.000 1.181 189 V CA -0.688 61.607 62.300 -0.008 0.000 1.047 189 V CB 1.313 33.126 31.823 -0.017 0.000 1.068 189 V HN 1.087 nan 8.190 nan 0.000 0.441 190 S N 1.535 117.266 115.700 0.052 0.000 2.616 190 S HA 0.500 4.969 4.470 -0.002 0.000 0.277 190 S C -0.846 173.802 174.600 0.079 0.000 1.234 190 S CA -0.601 57.639 58.200 0.068 0.000 1.028 190 S CB 0.921 64.171 63.200 0.082 0.000 0.988 190 S HN 0.934 nan 8.310 nan 0.000 0.522 191 W N 5.294 126.469 121.300 -0.209 0.000 2.520 191 W HA 0.419 5.078 4.660 -0.002 0.000 0.323 191 W C -2.457 173.937 176.519 -0.209 0.000 1.062 191 W CA -2.634 54.536 57.345 -0.291 0.000 1.215 191 W CB 2.105 31.224 29.460 -0.567 0.000 1.340 191 W HN 0.568 nan 8.180 nan 0.000 0.516 192 P HA 0.050 nan 4.420 nan 0.000 0.257 192 P C 0.950 177.679 177.300 -0.952 0.000 1.325 192 P CA 0.491 62.569 63.100 -1.702 0.000 0.850 192 P CB 0.235 31.030 31.700 -1.508 0.000 1.324 193 A N 1.542 124.115 122.820 -0.413 0.000 1.978 193 A HA -0.177 4.142 4.320 -0.002 0.000 0.220 193 A C 2.268 179.764 177.584 -0.146 0.000 1.170 193 A CA 2.228 54.136 52.037 -0.216 0.000 0.636 193 A CB -1.409 17.556 19.000 -0.059 0.000 0.810 193 A HN 0.396 nan 8.150 nan 0.000 0.448 194 S N -0.646 115.016 115.700 -0.064 0.000 2.561 194 S HA 0.085 4.554 4.470 -0.002 0.000 0.225 194 S C 0.984 175.664 174.600 0.133 0.000 0.977 194 S CA 0.553 58.817 58.200 0.106 0.000 0.926 194 S CB -0.665 62.674 63.200 0.233 0.000 0.769 194 S HN 0.453 nan 8.310 nan 0.000 0.533 195 S N 3.411 119.061 115.700 -0.084 0.000 2.549 195 S HA 0.205 4.674 4.470 -0.002 0.000 0.286 195 S C -1.274 173.351 174.600 0.041 0.000 1.314 195 S CA -1.199 57.002 58.200 0.000 0.000 1.062 195 S CB 0.858 63.844 63.200 -0.356 0.000 0.865 195 S HN 0.277 nan 8.310 nan 0.000 0.498 196 P HA 0.050 nan 4.420 nan 0.000 0.241 196 P C 0.123 177.587 177.300 0.273 0.000 1.191 196 P CA 0.448 63.660 63.100 0.187 0.000 0.771 196 P CB 0.038 31.796 31.700 0.097 0.000 0.929 197 N N 0.266 119.007 118.700 0.069 0.000 2.322 197 N HA 0.073 4.812 4.740 -0.002 0.000 0.194 197 N C 0.673 175.972 175.510 -0.352 0.000 1.126 197 N CA 0.243 53.165 53.050 -0.213 0.000 0.845 197 N CB 0.908 39.320 38.487 -0.125 0.000 0.976 197 N HN 0.204 nan 8.380 nan 0.000 0.475 198 V N -2.458 117.447 119.914 -0.016 0.000 3.102 198 V HA 0.555 4.674 4.120 -0.002 0.000 0.312 198 V C -0.469 175.845 176.094 0.367 0.000 1.135 198 V CA -1.102 61.260 62.300 0.103 0.000 1.022 198 V CB 2.383 34.008 31.823 -0.330 0.000 1.056 198 V HN -0.243 nan 8.190 nan 0.000 0.436 199 I N 2.721 123.477 120.570 0.310 0.000 2.312 199 I HA 0.607 4.776 4.170 -0.002 0.000 0.291 199 I C 0.750 176.895 176.117 0.047 0.000 1.031 199 I CA -0.097 61.285 61.300 0.137 0.000 1.293 199 I CB 0.793 38.809 38.000 0.027 0.000 1.403 199 I HN 0.994 nan 8.210 nan 0.000 0.484 200 A N 7.302 130.141 122.820 0.032 0.000 2.301 200 A HA 0.631 4.950 4.320 -0.002 0.000 0.298 200 A C -0.294 177.268 177.584 -0.037 0.000 1.185 200 A CA -0.405 51.637 52.037 0.007 0.000 0.830 200 A CB 0.664 19.688 19.000 0.040 0.000 1.112 200 A HN 0.465 nan 8.150 nan 0.000 0.508 201 V N 3.207 123.111 119.914 -0.017 0.000 2.407 201 V HA 0.610 4.729 4.120 -0.002 0.000 0.291 201 V C 0.923 177.029 176.094 0.020 0.000 1.018 201 V CA -0.020 62.265 62.300 -0.025 0.000 0.842 201 V CB 1.132 32.977 31.823 0.036 0.000 0.996 201 V HN 1.139 nan 8.190 nan 0.000 0.426 202 G N 2.907 111.694 108.800 -0.020 0.000 2.583 202 G HA2 0.731 4.690 3.960 -0.002 0.000 0.280 202 G HA3 0.731 4.690 3.960 -0.002 0.000 0.280 202 G C -0.089 174.846 174.900 0.058 0.000 1.376 202 G CA -0.302 44.812 45.100 0.024 0.000 1.043 202 G HN 1.033 nan 8.290 nan 0.000 0.538 203 G N -1.187 107.694 108.800 0.135 0.000 2.542 203 G HA2 0.616 4.575 3.960 -0.002 0.000 0.311 203 G HA3 0.616 4.575 3.960 -0.002 0.000 0.311 203 G C -0.381 174.645 174.900 0.209 0.000 1.298 203 G CA 0.143 45.359 45.100 0.194 0.000 0.973 203 G HN 0.936 nan 8.290 nan 0.000 0.487 204 T N -1.855 112.781 114.554 0.136 0.000 2.930 204 T HA 0.717 5.066 4.350 -0.002 0.000 0.290 204 T C -0.196 174.578 174.700 0.123 0.000 1.052 204 T CA -0.662 61.525 62.100 0.144 0.000 1.017 204 T CB 1.936 70.866 68.868 0.104 0.000 1.137 204 T HN 0.339 nan 8.240 nan 0.000 0.511 205 T N 2.644 117.281 114.554 0.139 0.000 2.733 205 T HA 0.491 4.840 4.350 -0.002 0.000 0.294 205 T C -0.544 174.113 174.700 -0.072 0.000 0.956 205 T CA -0.552 61.567 62.100 0.032 0.000 0.987 205 T CB 0.488 69.430 68.868 0.123 0.000 0.920 205 T HN 0.602 nan 8.240 nan 0.000 0.470 206 L N 5.069 126.170 121.223 -0.204 0.000 2.272 206 L HA 0.542 4.881 4.340 -0.002 0.000 0.289 206 L C -1.535 175.085 176.870 -0.417 0.000 1.032 206 L CA -0.627 54.090 54.840 -0.205 0.000 0.810 206 L CB 0.195 42.196 42.059 -0.096 0.000 1.205 206 L HN 0.541 nan 8.230 nan 0.000 0.422 207 Y N 2.639 122.823 120.300 -0.192 0.000 2.377 207 Y HA 0.686 5.236 4.550 -0.002 0.000 0.339 207 Y C 0.587 176.335 175.900 -0.254 0.000 1.011 207 Y CA -0.546 57.459 58.100 -0.160 0.000 1.093 207 Y CB 2.013 40.386 38.460 -0.144 0.000 1.201 207 Y HN 0.694 nan 8.280 nan 0.000 0.455 208 T N -1.909 112.642 114.554 -0.006 0.000 2.924 208 T HA 0.585 4.934 4.350 -0.002 0.000 0.291 208 T C 0.047 174.754 174.700 0.013 0.000 1.045 208 T CA -1.018 61.058 62.100 -0.041 0.000 1.015 208 T CB 1.481 70.353 68.868 0.008 0.000 1.103 208 T HN 0.628 nan 8.240 nan 0.000 0.496 209 T N -0.932 113.622 114.554 0.000 0.000 2.788 209 T HA 0.299 4.648 4.350 -0.002 0.000 0.280 209 T C 1.744 176.455 174.700 0.019 0.000 0.984 209 T CA -0.032 62.076 62.100 0.013 0.000 0.972 209 T CB 0.566 69.442 68.868 0.013 0.000 1.039 209 T HN 0.910 nan 8.240 nan 0.000 0.530 210 S N 0.304 116.013 115.700 0.015 0.000 2.419 210 S HA -0.028 4.441 4.470 -0.002 0.000 0.233 210 S C 2.145 176.752 174.600 0.011 0.000 1.016 210 S CA 0.492 58.699 58.200 0.012 0.000 0.974 210 S CB -0.998 62.206 63.200 0.008 0.000 0.786 210 S HN 1.046 nan 8.310 nan 0.000 0.492 211 A N 0.739 123.567 122.820 0.013 0.000 2.238 211 A HA 0.549 4.868 4.320 -0.002 0.000 0.208 211 A C 1.763 179.356 177.584 0.015 0.000 1.177 211 A CA 0.597 52.642 52.037 0.013 0.000 0.804 211 A CB -1.072 17.936 19.000 0.014 0.000 0.823 211 A HN 1.537 nan 8.150 nan 0.000 0.482 212 G N -2.275 106.537 108.800 0.019 0.000 2.157 212 G HA2 0.116 4.075 3.960 -0.002 0.000 0.239 212 G HA3 0.116 4.075 3.960 -0.002 0.000 0.239 212 G C 0.414 175.318 174.900 0.007 0.000 0.982 212 G CA 0.278 45.391 45.100 0.022 0.000 0.650 212 G HN 1.497 nan 8.290 nan 0.000 0.527 213 A N -0.633 122.196 122.820 0.015 0.000 2.287 213 A HA 0.676 4.995 4.320 -0.002 0.000 0.273 213 A C 0.226 177.822 177.584 0.020 0.000 1.091 213 A CA -0.292 51.763 52.037 0.030 0.000 0.817 213 A CB 0.414 19.444 19.000 0.050 0.000 1.069 213 A HN 1.351 nan 8.150 nan 0.000 0.492 214 Y N 0.971 121.212 120.300 -0.098 0.000 2.811 214 Y HA 0.153 4.702 4.550 -0.002 0.000 0.334 214 Y C 1.473 177.320 175.900 -0.088 0.000 1.247 214 Y CA 1.622 59.630 58.100 -0.154 0.000 1.526 214 Y CB 0.825 39.156 38.460 -0.215 0.000 1.284 214 Y HN 0.677 nan 8.280 nan 0.000 0.586 215 S N 3.207 118.642 115.700 -0.443 0.000 2.811 215 S HA 0.204 4.673 4.470 -0.002 0.000 0.237 215 S C -0.415 173.994 174.600 -0.319 0.000 1.038 215 S CA 0.425 58.489 58.200 -0.226 0.000 0.881 215 S CB -0.091 63.040 63.200 -0.116 0.000 0.815 215 S HN 0.911 nan 8.310 nan 0.000 0.582 216 N N 0.205 118.571 118.700 -0.558 0.000 3.127 216 N HA 0.274 5.013 4.740 -0.002 0.000 0.239 216 N C -2.067 173.313 175.510 -0.216 0.000 1.407 216 N CA -0.556 52.326 53.050 -0.281 0.000 0.891 216 N CB 1.248 39.676 38.487 -0.097 0.000 1.447 216 N HN 0.253 nan 8.380 nan 0.000 0.507 217 E N 0.152 120.363 120.200 0.017 0.000 2.272 217 E HA 0.495 4.843 4.350 -0.002 0.000 0.269 217 E C -0.726 175.960 176.600 0.144 0.000 0.877 217 E CA -0.746 55.728 56.400 0.123 0.000 0.755 217 E CB 2.329 32.124 29.700 0.158 0.000 1.192 217 E HN 0.720 nan 8.360 nan 0.000 0.422 218 T N -2.030 112.639 114.554 0.193 0.000 2.905 218 T HA 0.502 4.851 4.350 -0.002 0.000 0.283 218 T C 0.188 174.972 174.700 0.140 0.000 1.031 218 T CA -0.783 61.407 62.100 0.150 0.000 1.002 218 T CB 0.888 69.862 68.868 0.177 0.000 1.200 218 T HN 0.138 nan 8.240 nan 0.000 0.560 219 V N 1.231 121.209 119.914 0.106 0.000 2.763 219 V HA 0.079 4.198 4.120 -0.002 0.000 0.306 219 V C 0.163 176.380 176.094 0.205 0.000 1.059 219 V CA -0.399 61.968 62.300 0.110 0.000 1.138 219 V CB -0.054 31.799 31.823 0.049 0.000 0.940 219 V HN 0.857 nan 8.190 nan 0.000 0.489 220 W N 6.923 128.243 121.300 0.033 0.000 2.529 220 W HA 0.338 4.996 4.660 -0.002 0.000 0.319 220 W C 0.086 176.645 176.519 0.067 0.000 1.362 220 W CA -0.584 56.794 57.345 0.054 0.000 1.348 220 W CB -0.196 29.297 29.460 0.056 0.000 1.403 220 W HN 0.622 nan 8.180 nan 0.000 0.519 221 N N 5.071 123.738 118.700 -0.056 0.000 2.699 221 N HA 0.057 4.796 4.740 -0.002 0.000 0.271 221 N C -0.684 174.816 175.510 -0.017 0.000 1.216 221 N CA -0.227 52.690 53.050 -0.223 0.000 0.844 221 N CB 0.975 39.407 38.487 -0.091 0.000 1.462 221 N HN 0.641 nan 8.380 nan 0.000 0.555 222 E N 1.462 121.654 120.200 -0.013 0.000 2.451 222 E HA 0.290 4.639 4.350 -0.002 0.000 0.194 222 E C 0.930 177.617 176.600 0.144 0.000 1.027 222 E CA -0.049 56.450 56.400 0.165 0.000 0.914 222 E CB 0.261 30.153 29.700 0.319 0.000 1.054 222 E HN 0.862 nan 8.360 nan 0.000 0.461 223 G N 1.276 110.140 108.800 0.107 0.000 2.598 223 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.244 223 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.244 223 G C -0.295 174.662 174.900 0.095 0.000 1.302 223 G CA -0.631 44.552 45.100 0.139 0.000 0.903 223 G HN 0.148 nan 8.290 nan 0.000 0.575 224 L N 1.645 122.887 121.223 0.032 0.000 2.334 224 L HA 0.480 4.819 4.340 -0.002 0.000 0.277 224 L C 0.769 177.696 176.870 0.095 0.000 1.075 224 L CA -0.625 54.194 54.840 -0.034 0.000 0.804 224 L CB 1.151 43.092 42.059 -0.197 0.000 1.174 224 L HN 0.906 nan 8.230 nan 0.000 0.438 225 D N 0.049 120.553 120.400 0.173 0.000 2.447 225 D HA 0.037 4.676 4.640 -0.002 0.000 0.265 225 D C 1.050 177.404 176.300 0.090 0.000 1.250 225 D CA -0.287 53.815 54.000 0.170 0.000 1.046 225 D CB 0.576 41.569 40.800 0.320 0.000 1.095 225 D HN 0.492 nan 8.370 nan 0.000 0.555 226 S N -1.007 114.744 115.700 0.085 0.000 2.507 226 S HA -0.123 4.346 4.470 -0.002 0.000 0.235 226 S C 0.986 175.632 174.600 0.077 0.000 0.988 226 S CA 0.243 58.483 58.200 0.066 0.000 0.944 226 S CB -0.536 62.696 63.200 0.054 0.000 0.762 226 S HN 0.445 nan 8.310 nan 0.000 0.526 227 N N 1.444 120.205 118.700 0.103 0.000 2.412 227 N HA 0.169 4.908 4.740 -0.002 0.000 0.184 227 N C 1.281 176.886 175.510 0.159 0.000 1.101 227 N CA 0.842 53.976 53.050 0.140 0.000 0.881 227 N CB 0.224 38.828 38.487 0.194 0.000 0.969 227 N HN 0.697 nan 8.380 nan 0.000 0.459 228 G N 0.912 109.737 108.800 0.040 0.000 2.141 228 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.231 228 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.231 228 G C 0.072 174.763 174.900 -0.349 0.000 0.984 228 G CA -0.060 45.009 45.100 -0.051 0.000 0.660 228 G HN 0.375 nan 8.290 nan 0.000 0.525 229 K N 0.447 120.547 120.400 -0.501 0.000 2.172 229 K HA 0.590 4.909 4.320 -0.002 0.000 0.276 229 K C 0.287 176.560 176.600 -0.545 0.000 1.013 229 K CA -0.928 54.846 56.287 -0.854 0.000 0.913 229 K CB 0.816 32.850 32.500 -0.777 0.000 1.055 229 K HN 0.185 nan 8.250 nan 0.000 0.461 230 L N 5.080 125.967 121.223 -0.559 0.000 2.416 230 L HA 0.202 4.541 4.340 -0.002 0.000 0.272 230 L C -1.421 175.087 176.870 -0.603 0.000 1.161 230 L CA 0.484 55.090 54.840 -0.390 0.000 0.845 230 L CB 0.164 42.097 42.059 -0.210 0.000 1.119 230 L HN 0.559 nan 8.230 nan 0.000 0.464 231 W N 6.114 127.277 121.300 -0.227 0.000 2.338 231 W HA 0.743 5.401 4.660 -0.003 0.000 0.315 231 W C -0.250 175.763 176.519 -0.843 0.000 1.005 231 W CA -0.151 57.000 57.345 -0.324 0.000 1.380 231 W CB 1.321 30.772 29.460 -0.015 0.000 1.235 231 W HN 0.829 nan 8.180 nan 0.000 0.409 232 A N 1.368 123.544 122.820 -1.073 0.000 2.601 232 A HA 0.611 4.930 4.320 -0.002 0.000 0.291 232 A C -0.682 176.370 177.584 -0.885 0.000 1.075 232 A CA -0.784 50.502 52.037 -1.251 0.000 0.671 232 A CB 1.198 19.869 19.000 -0.550 0.000 1.277 232 A HN 0.155 nan 8.150 nan 0.000 0.417 233 T N 0.718 115.036 114.554 -0.393 0.000 2.888 233 T HA 0.453 4.802 4.350 -0.002 0.000 0.301 233 T C 0.859 175.539 174.700 -0.032 0.000 1.001 233 T CA 0.807 62.948 62.100 0.068 0.000 1.147 233 T CB -0.220 68.764 68.868 0.192 0.000 0.931 233 T HN 1.632 nan 8.240 nan 0.000 0.541 234 G N 2.582 111.400 108.800 0.031 0.000 2.441 234 G HA2 0.533 4.492 3.960 -0.002 0.000 0.243 234 G HA3 0.533 4.492 3.960 -0.002 0.000 0.243 234 G C 0.183 175.080 174.900 -0.006 0.000 1.281 234 G CA -0.070 45.028 45.100 -0.003 0.000 0.854 234 G HN 1.099 nan 8.290 nan 0.000 0.560 235 G N -0.726 108.062 108.800 -0.019 0.000 2.556 235 G HA2 0.782 4.741 3.960 -0.002 0.000 0.294 235 G HA3 0.782 4.741 3.960 -0.002 0.000 0.294 235 G C -0.203 174.689 174.900 -0.012 0.000 1.516 235 G CA 0.393 45.489 45.100 -0.007 0.000 0.824 235 G HN 1.929 nan 8.290 nan 0.000 0.535 236 G N -0.655 108.159 108.800 0.024 0.000 2.439 236 G HA2 0.637 4.596 3.960 -0.002 0.000 0.186 236 G HA3 0.637 4.596 3.960 -0.002 0.000 0.186 236 G C -1.334 173.655 174.900 0.149 0.000 1.260 236 G CA 0.540 45.539 45.100 -0.169 0.000 1.020 236 G HN 2.168 nan 8.290 nan 0.000 0.470 237 Y N -0.765 119.547 120.300 0.020 0.000 2.562 237 Y HA 0.855 5.404 4.550 -0.001 0.000 0.345 237 Y C 0.116 176.035 175.900 0.031 0.000 1.045 237 Y CA -0.756 57.388 58.100 0.074 0.000 1.028 237 Y CB 1.481 39.985 38.460 0.073 0.000 1.297 237 Y HN 0.840 nan 8.280 nan 0.000 0.463 238 S N 0.524 116.310 115.700 0.142 0.000 2.564 238 S HA 0.190 4.659 4.470 -0.002 0.000 0.278 238 S C 1.011 175.631 174.600 0.033 0.000 1.333 238 S CA -0.076 58.157 58.200 0.056 0.000 1.048 238 S CB 0.713 63.992 63.200 0.132 0.000 0.900 238 S HN 1.178 nan 8.310 nan 0.000 0.505 239 V N 3.540 123.321 119.914 -0.221 0.000 3.129 239 V HA 0.115 4.234 4.120 -0.002 0.000 0.259 239 V C 1.018 176.875 176.094 -0.395 0.000 1.116 239 V CA 0.991 63.089 62.300 -0.337 0.000 1.127 239 V CB -1.409 30.079 31.823 -0.559 0.000 0.742 239 V HN 0.943 nan 8.190 nan 0.000 0.474 240 Y N -0.164 120.158 120.300 0.036 0.000 2.506 240 Y HA 0.407 4.956 4.550 -0.002 0.000 0.287 240 Y C 1.471 177.379 175.900 0.014 0.000 1.147 240 Y CA -0.302 57.801 58.100 0.005 0.000 1.241 240 Y CB 0.157 38.591 38.460 -0.043 0.000 1.279 240 Y HN 0.115 nan 8.280 nan 0.000 0.527 241 E N 1.760 122.070 120.200 0.183 0.000 2.316 241 E HA 0.144 4.493 4.350 -0.002 0.000 0.275 241 E C -0.306 176.325 176.600 0.051 0.000 1.029 241 E CA -0.039 56.434 56.400 0.122 0.000 0.871 241 E CB 1.375 31.166 29.700 0.152 0.000 1.022 241 E HN 0.107 nan 8.360 nan 0.000 0.418 242 S N 2.172 117.877 115.700 0.008 0.000 2.593 242 S HA 0.032 4.501 4.470 -0.002 0.000 0.269 242 S C 0.520 175.054 174.600 -0.110 0.000 1.334 242 S CA -0.357 57.814 58.200 -0.048 0.000 1.015 242 S CB 0.712 63.876 63.200 -0.060 0.000 0.912 242 S HN 0.342 nan 8.310 nan 0.000 0.541 243 K N 2.935 123.239 120.400 -0.160 0.000 2.412 243 K HA 0.116 4.435 4.320 -0.002 0.000 0.284 243 K C -2.300 174.068 176.600 -0.388 0.000 1.046 243 K CA -1.376 54.752 56.287 -0.265 0.000 0.999 243 K CB 0.126 32.468 32.500 -0.262 0.000 0.941 243 K HN 0.261 nan 8.250 nan 0.000 0.474 244 P HA -0.015 nan 4.420 nan 0.000 0.271 244 P C 0.206 176.929 177.300 -0.962 0.000 1.218 244 P CA -0.260 62.257 63.100 -0.971 0.000 0.780 244 P CB 1.330 31.991 31.700 -1.731 0.000 0.901 245 S N 1.122 116.429 115.700 -0.654 0.000 2.423 245 S HA -0.161 4.308 4.470 -0.002 0.000 0.231 245 S C 1.590 176.046 174.600 -0.240 0.000 1.014 245 S CA 0.580 58.583 58.200 -0.329 0.000 0.965 245 S CB -1.348 61.767 63.200 -0.141 0.000 0.785 245 S HN 0.699 nan 8.310 nan 0.000 0.495 246 W N 1.736 122.960 121.300 -0.127 0.000 2.421 246 W HA 0.161 4.820 4.660 -0.002 0.000 0.270 246 W C 1.757 178.139 176.519 -0.228 0.000 1.233 246 W CA 0.608 57.875 57.345 -0.130 0.000 1.226 246 W CB -0.730 28.663 29.460 -0.111 0.000 1.121 246 W HN 0.248 nan 8.180 nan 0.000 0.579 247 Q N 1.247 120.721 119.800 -0.544 0.000 2.472 247 Q HA -0.089 4.250 4.340 -0.002 0.000 0.208 247 Q C 2.279 178.109 176.000 -0.282 0.000 0.958 247 Q CA 1.202 56.691 55.803 -0.524 0.000 0.932 247 Q CB -0.206 28.098 28.738 -0.723 0.000 1.007 247 Q HN 0.551 nan 8.270 nan 0.000 0.508 248 S N 0.257 115.839 115.700 -0.197 0.000 2.440 248 S HA -0.132 4.337 4.470 -0.002 0.000 0.238 248 S C 2.067 176.633 174.600 -0.057 0.000 1.010 248 S CA 1.161 59.283 58.200 -0.130 0.000 0.972 248 S CB -0.763 62.380 63.200 -0.095 0.000 0.774 248 S HN 0.374 nan 8.310 nan 0.000 0.501 249 V N -0.323 119.608 119.914 0.028 0.000 2.867 249 V HA 0.141 4.260 4.120 -0.002 0.000 0.260 249 V C 0.993 177.123 176.094 0.060 0.000 1.099 249 V CA 0.632 62.993 62.300 0.102 0.000 1.122 249 V CB -1.156 30.810 31.823 0.238 0.000 0.708 249 V HN 0.401 nan 8.190 nan 0.000 0.490 250 V N 2.273 122.145 119.914 -0.071 0.000 2.267 250 V HA 0.322 4.441 4.120 -0.002 0.000 0.254 250 V C 0.717 176.704 176.094 -0.178 0.000 1.144 250 V CA 0.464 62.640 62.300 -0.208 0.000 0.992 250 V CB -0.090 31.387 31.823 -0.577 0.000 1.199 250 V HN 0.491 nan 8.190 nan 0.000 0.493 251 S N 3.542 119.190 115.700 -0.088 0.000 2.585 251 S HA 0.503 4.972 4.470 -0.002 0.000 0.273 251 S C 1.269 175.827 174.600 -0.071 0.000 1.339 251 S CA 0.691 58.849 58.200 -0.070 0.000 1.028 251 S CB 0.799 63.981 63.200 -0.030 0.000 0.906 251 S HN 1.746 nan 8.310 nan 0.000 0.528 252 G N 1.879 110.642 108.800 -0.062 0.000 2.149 252 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.235 252 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.235 252 G C 0.059 174.936 174.900 -0.039 0.000 1.018 252 G CA 0.338 45.416 45.100 -0.037 0.000 0.728 252 G HN 1.328 nan 8.290 nan 0.000 0.508 253 T N -1.627 112.874 114.554 -0.088 0.000 2.924 253 T HA 0.817 5.166 4.350 -0.002 0.000 0.291 253 T C -1.956 172.652 174.700 -0.153 0.000 1.045 253 T CA -1.225 60.817 62.100 -0.097 0.000 1.015 253 T CB 3.065 71.824 68.868 -0.182 0.000 1.103 253 T HN 0.171 nan 8.240 nan 0.000 0.496 254 P HA 0.270 nan 4.420 nan 0.000 0.273 254 P C 0.672 177.843 177.300 -0.214 0.000 1.250 254 P CA -0.309 62.632 63.100 -0.266 0.000 0.793 254 P CB 0.117 31.526 31.700 -0.484 0.000 1.011 255 G N 1.145 109.844 108.800 -0.170 0.000 3.392 255 G HA2 0.086 4.045 3.960 -0.002 0.000 0.247 255 G HA3 0.086 4.045 3.960 -0.002 0.000 0.247 255 G C 0.347 175.175 174.900 -0.120 0.000 1.161 255 G CA -0.241 44.775 45.100 -0.140 0.000 1.739 255 G HN 0.237 nan 8.290 nan 0.000 0.619 256 R N -0.219 120.208 120.500 -0.122 0.000 2.867 256 R HA 0.421 4.760 4.340 -0.002 0.000 0.268 256 R C -0.449 175.821 176.300 -0.051 0.000 1.014 256 R CA -1.216 54.859 56.100 -0.041 0.000 0.946 256 R CB 0.974 31.315 30.300 0.070 0.000 1.208 256 R HN 0.128 nan 8.270 nan 0.000 0.477 257 R N 2.470 122.968 120.500 -0.003 0.000 2.404 257 R HA 0.142 4.481 4.340 -0.002 0.000 0.315 257 R C -0.552 175.796 176.300 0.080 0.000 1.032 257 R CA 0.122 56.215 56.100 -0.013 0.000 0.992 257 R CB -0.441 29.880 30.300 0.035 0.000 0.959 257 R HN 0.467 nan 8.270 nan 0.000 0.428 258 L N 6.391 127.624 121.223 0.016 0.000 2.350 258 L HA 0.426 4.765 4.340 -0.002 0.000 0.275 258 L C 0.055 177.105 176.870 0.301 0.000 1.099 258 L CA -0.869 54.055 54.840 0.140 0.000 0.808 258 L CB 0.765 42.649 42.059 -0.291 0.000 1.149 258 L HN 0.503 nan 8.230 nan 0.000 0.442 259 L N 1.588 123.074 121.223 0.438 0.000 2.469 259 L HA 0.814 5.153 4.340 -0.002 0.000 0.256 259 L C -2.929 174.070 176.870 0.215 0.000 1.006 259 L CA -1.714 53.322 54.840 0.327 0.000 0.832 259 L CB 1.746 43.912 42.059 0.178 0.000 1.421 259 L HN 0.185 nan 8.230 nan 0.000 0.410 260 P HA 0.238 nan 4.420 nan 0.000 0.277 260 P C -0.821 176.551 177.300 0.120 0.000 1.271 260 P CA -0.074 63.051 63.100 0.041 0.000 0.795 260 P CB 1.077 32.735 31.700 -0.070 0.000 1.101 261 D N -0.520 119.950 120.400 0.117 0.000 2.149 261 D HA 0.073 4.712 4.640 -0.002 0.000 0.206 261 D C 1.038 177.282 176.300 -0.095 0.000 0.967 261 D CA 1.380 55.494 54.000 0.191 0.000 0.848 261 D CB 0.256 41.174 40.800 0.196 0.000 0.998 261 D HN 0.465 nan 8.370 nan 0.000 0.474 262 I N -3.178 117.233 120.570 -0.265 0.000 3.195 262 I HA 0.557 4.726 4.170 -0.002 0.000 0.313 262 I C -1.145 174.746 176.117 -0.377 0.000 1.237 262 I CA -0.817 60.236 61.300 -0.410 0.000 0.963 262 I CB 2.585 40.207 38.000 -0.630 0.000 1.278 262 I HN -0.372 nan 8.210 nan 0.000 0.460 263 S N 0.983 116.376 115.700 -0.511 0.000 2.556 263 S HA 0.836 5.305 4.470 -0.002 0.000 0.271 263 S C -1.240 172.951 174.600 -0.682 0.000 1.135 263 S CA -0.408 57.568 58.200 -0.373 0.000 0.858 263 S CB 1.916 64.977 63.200 -0.232 0.000 1.114 263 S HN 0.551 nan 8.310 nan 0.000 0.468 264 F N 0.316 120.180 119.950 -0.142 0.000 2.824 264 F HA 0.416 4.942 4.527 -0.002 0.000 0.330 264 F C 0.005 175.764 175.800 -0.068 0.000 1.175 264 F CA -0.998 56.898 58.000 -0.174 0.000 0.974 264 F CB 0.470 39.237 39.000 -0.387 0.000 1.430 264 F HN 0.456 nan 8.300 nan 0.000 0.507 265 D N 0.328 120.850 120.400 0.205 0.000 2.583 265 D HA 0.340 4.979 4.640 -0.002 0.000 0.232 265 D C 0.175 176.423 176.300 -0.085 0.000 1.128 265 D CA 1.011 55.055 54.000 0.074 0.000 0.859 265 D CB 1.138 42.005 40.800 0.111 0.000 1.169 265 D HN 0.666 nan 8.370 nan 0.000 0.481 266 A N 3.039 125.732 122.820 -0.210 0.000 2.334 266 A HA 0.493 4.812 4.320 -0.002 0.000 0.184 266 A C 0.730 177.717 177.584 -0.994 0.000 1.594 266 A CA 0.485 52.191 52.037 -0.552 0.000 1.162 266 A CB -0.197 18.471 19.000 -0.554 0.000 1.426 266 A HN 0.682 nan 8.150 nan 0.000 0.494 267 A N 0.591 122.982 122.820 -0.715 0.000 2.511 267 A HA 0.341 4.660 4.320 -0.002 0.000 0.242 267 A C 1.212 178.590 177.584 -0.344 0.000 1.069 267 A CA 0.401 52.074 52.037 -0.606 0.000 0.763 267 A CB 0.281 19.230 19.000 -0.085 0.000 1.001 267 A HN 0.371 nan 8.150 nan 0.000 0.498 268 Q N 2.596 122.263 119.800 -0.222 0.000 2.096 268 Q HA -0.167 4.172 4.340 -0.002 0.000 0.204 268 Q C 1.831 177.773 176.000 -0.096 0.000 0.982 268 Q CA 2.349 58.063 55.803 -0.148 0.000 0.850 268 Q CB -0.557 28.107 28.738 -0.125 0.000 0.901 268 Q HN 0.969 nan 8.270 nan 0.000 0.422 269 G N -0.110 108.657 108.800 -0.055 0.000 2.535 269 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.218 269 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.218 269 G C 1.094 175.944 174.900 -0.084 0.000 1.122 269 G CA 1.417 46.485 45.100 -0.055 0.000 0.769 269 G HN 0.533 nan 8.290 nan 0.000 0.549 270 T N -2.843 111.660 114.554 -0.085 0.000 3.288 270 T HA 0.534 4.883 4.350 -0.002 0.000 0.293 270 T C 1.029 175.776 174.700 0.079 0.000 1.008 270 T CA 0.294 62.371 62.100 -0.038 0.000 0.929 270 T CB 0.884 69.688 68.868 -0.107 0.000 1.152 270 T HN 0.231 nan 8.240 nan 0.000 0.517 271 G N 1.192 109.999 108.800 0.011 0.000 2.508 271 G HA2 0.638 4.597 3.960 -0.002 0.000 0.278 271 G HA3 0.638 4.597 3.960 -0.002 0.000 0.278 271 G C -0.101 174.877 174.900 0.131 0.000 1.389 271 G CA -0.527 44.598 45.100 0.042 0.000 1.050 271 G HN 0.698 nan 8.290 nan 0.000 0.522 272 A N -1.055 121.843 122.820 0.131 0.000 2.310 272 A HA 0.642 4.961 4.320 -0.002 0.000 0.299 272 A C -0.169 177.420 177.584 0.007 0.000 1.147 272 A CA -0.546 51.580 52.037 0.148 0.000 0.818 272 A CB 0.569 19.710 19.000 0.235 0.000 1.096 272 A HN 0.516 nan 8.150 nan 0.000 0.495 273 L N 3.445 124.644 121.223 -0.039 0.000 2.283 273 L HA 0.326 4.665 4.340 -0.002 0.000 0.287 273 L C -0.704 176.077 176.870 -0.148 0.000 1.073 273 L CA -0.174 54.597 54.840 -0.115 0.000 0.822 273 L CB 0.289 42.262 42.059 -0.144 0.000 1.186 273 L HN 0.461 nan 8.230 nan 0.000 0.436 274 I N 3.397 123.868 120.570 -0.165 0.000 2.465 274 I HA 0.240 4.409 4.170 -0.002 0.000 0.291 274 I C -0.269 175.751 176.117 -0.163 0.000 1.014 274 I CA -0.754 60.468 61.300 -0.131 0.000 1.093 274 I CB 1.659 39.627 38.000 -0.054 0.000 1.267 274 I HN 0.361 nan 8.210 nan 0.000 0.431 275 Y N 4.821 125.153 120.300 0.053 0.000 2.537 275 Y HA 0.131 4.679 4.550 -0.002 0.000 0.339 275 Y C 0.914 176.834 175.900 0.034 0.000 1.066 275 Y CA 0.351 58.486 58.100 0.058 0.000 1.357 275 Y CB 0.197 38.710 38.460 0.088 0.000 1.175 275 Y HN 0.510 nan 8.280 nan 0.000 0.525 276 N N 3.091 121.899 118.700 0.180 0.000 2.504 276 N HA 0.147 4.886 4.740 -0.002 0.000 0.280 276 N C -1.318 174.327 175.510 0.226 0.000 1.052 276 N CA -0.627 52.508 53.050 0.143 0.000 0.887 276 N CB 0.390 38.941 38.487 0.108 0.000 1.323 276 N HN 0.703 nan 8.380 nan 0.000 0.509 277 Y N 2.444 122.780 120.300 0.059 0.000 3.491 277 Y HA -0.289 4.261 4.550 -0.001 0.000 0.215 277 Y C 1.456 177.392 175.900 0.061 0.000 1.219 277 Y CA 1.594 59.721 58.100 0.046 0.000 1.485 277 Y CB -1.467 37.009 38.460 0.027 0.000 1.450 277 Y HN 0.973 nan 8.280 nan 0.000 0.603 278 G N -1.532 107.364 108.800 0.160 0.000 2.225 278 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.254 278 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.254 278 G C 0.040 175.070 174.900 0.217 0.000 0.988 278 G CA 0.326 45.517 45.100 0.152 0.000 0.625 278 G HN 0.354 nan 8.290 nan 0.000 0.527 279 Q N -0.322 119.602 119.800 0.208 0.000 2.312 279 Q HA 0.637 4.976 4.340 -0.002 0.000 0.263 279 Q C -0.370 175.697 176.000 0.112 0.000 0.995 279 Q CA -0.911 54.986 55.803 0.156 0.000 0.853 279 Q CB 2.086 30.883 28.738 0.098 0.000 1.300 279 Q HN 0.308 nan 8.270 nan 0.000 0.448 280 L N 2.946 124.187 121.223 0.031 0.000 2.361 280 L HA 0.150 4.489 4.340 -0.002 0.000 0.278 280 L C -0.401 176.413 176.870 -0.094 0.000 1.113 280 L CA 0.811 55.560 54.840 -0.152 0.000 0.849 280 L CB 0.442 42.347 42.059 -0.257 0.000 1.155 280 L HN 0.498 nan 8.230 nan 0.000 0.452 281 Q N 3.453 123.192 119.800 -0.101 0.000 2.413 281 Q HA 0.401 4.740 4.340 -0.002 0.000 0.276 281 Q C -1.312 174.633 176.000 -0.091 0.000 1.099 281 Q CA -0.788 54.969 55.803 -0.077 0.000 0.814 281 Q CB 2.370 31.079 28.738 -0.048 0.000 1.379 281 Q HN 0.546 nan 8.270 nan 0.000 0.436 282 Q N 2.298 122.047 119.800 -0.084 0.000 2.360 282 Q HA 0.483 4.822 4.340 -0.002 0.000 0.254 282 Q C -1.389 174.560 176.000 -0.085 0.000 0.975 282 Q CA -0.113 55.639 55.803 -0.084 0.000 0.912 282 Q CB 0.600 29.285 28.738 -0.088 0.000 1.212 282 Q HN 0.526 nan 8.270 nan 0.000 0.452 283 I N 3.046 123.571 120.570 -0.075 0.000 2.545 283 I HA 0.574 4.743 4.170 -0.002 0.000 0.292 283 I C 0.357 176.415 176.117 -0.100 0.000 1.040 283 I CA -0.800 60.447 61.300 -0.088 0.000 1.068 283 I CB 2.171 40.130 38.000 -0.068 0.000 1.251 283 I HN 0.741 nan 8.210 nan 0.000 0.424 284 G N 2.814 111.517 108.800 -0.161 0.000 3.211 284 G HA2 0.842 4.801 3.960 -0.002 0.000 0.167 284 G HA3 0.842 4.801 3.960 -0.002 0.000 0.167 284 G C -0.224 174.516 174.900 -0.267 0.000 1.212 284 G CA -0.584 44.361 45.100 -0.258 0.000 0.928 284 G HN 1.076 nan 8.290 nan 0.000 0.607 285 G N -2.424 106.056 108.800 -0.533 0.000 2.619 285 G HA2 0.263 4.222 3.960 -0.002 0.000 0.686 285 G HA3 0.263 4.222 3.960 -0.002 0.000 0.686 285 G C 0.801 175.534 174.900 -0.278 0.000 1.256 285 G CA 0.622 45.497 45.100 -0.376 0.000 0.826 285 G HN 1.719 nan 8.290 nan 0.000 0.619 286 T N -1.877 112.695 114.554 0.031 0.000 3.051 286 T HA 0.035 4.384 4.350 -0.002 0.000 0.269 286 T C 2.313 177.062 174.700 0.083 0.000 1.127 286 T CA 2.118 64.278 62.100 0.101 0.000 1.107 286 T CB -0.110 68.890 68.868 0.219 0.000 0.898 286 T HN 0.899 nan 8.240 nan 0.000 0.517 287 S N 1.000 116.753 115.700 0.089 0.000 2.474 287 S HA 0.076 4.545 4.470 -0.002 0.000 0.235 287 S C 1.638 176.260 174.600 0.036 0.000 0.997 287 S CA 0.685 58.941 58.200 0.093 0.000 0.949 287 S CB -0.349 62.914 63.200 0.105 0.000 0.766 287 S HN 0.463 nan 8.310 nan 0.000 0.517 288 L N 1.677 122.882 121.223 -0.031 0.000 2.102 288 L HA 0.306 4.645 4.340 -0.002 0.000 0.202 288 L C 2.277 179.084 176.870 -0.106 0.000 1.076 288 L CA 1.595 56.389 54.840 -0.076 0.000 0.761 288 L CB -1.163 40.828 42.059 -0.114 0.000 0.921 288 L HN 0.168 nan 8.230 nan 0.000 0.444 289 A N -1.031 121.747 122.820 -0.069 0.000 1.902 289 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 289 A C 2.515 180.103 177.584 0.007 0.000 1.181 289 A CA 2.049 54.076 52.037 -0.016 0.000 0.623 289 A CB -1.254 17.785 19.000 0.065 0.000 0.818 289 A HN 0.565 nan 8.150 nan 0.000 0.443 290 S N -0.059 115.673 115.700 0.053 0.000 2.353 290 S HA -0.092 4.377 4.470 -0.002 0.000 0.222 290 S C -0.201 174.426 174.600 0.045 0.000 1.035 290 S CA 1.659 59.921 58.200 0.104 0.000 1.025 290 S CB -0.921 62.356 63.200 0.128 0.000 0.902 290 S HN 0.430 nan 8.310 nan 0.000 0.440 291 P HA -0.025 nan 4.420 nan 0.000 0.218 291 P C 1.418 178.626 177.300 -0.153 0.000 1.149 291 P CA 0.998 64.068 63.100 -0.051 0.000 0.817 291 P CB -0.237 31.450 31.700 -0.021 0.000 0.785 292 I N -1.373 119.033 120.570 -0.274 0.000 2.127 292 I HA -0.260 3.909 4.170 -0.002 0.000 0.241 292 I C 2.448 178.219 176.117 -0.578 0.000 1.075 292 I CA 1.554 62.567 61.300 -0.479 0.000 1.334 292 I CB -0.728 36.824 38.000 -0.746 0.000 1.040 292 I HN -0.137 nan 8.210 nan 0.000 0.405 293 F N 1.309 120.785 119.950 -0.790 0.000 2.091 293 F HA -0.273 4.253 4.527 -0.002 0.000 0.299 293 F C 2.449 178.134 175.800 -0.193 0.000 1.103 293 F CA 1.735 59.360 58.000 -0.626 0.000 1.228 293 F CB -0.175 38.656 39.000 -0.282 0.000 0.984 293 F HN -0.231 nan 8.300 nan 0.000 0.477 294 V N 0.665 120.367 119.914 -0.353 0.000 2.287 294 V HA -0.309 3.810 4.120 -0.002 0.000 0.248 294 V C 2.729 178.675 176.094 -0.248 0.000 1.053 294 V CA 2.101 64.213 62.300 -0.315 0.000 1.027 294 V CB -1.636 30.120 31.823 -0.112 0.000 0.646 294 V HN 0.603 nan 8.190 nan 0.000 0.447 295 G N -0.537 108.148 108.800 -0.192 0.000 2.402 295 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.216 295 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.216 295 G C 1.574 176.398 174.900 -0.126 0.000 1.162 295 G CA 0.881 45.906 45.100 -0.124 0.000 0.777 295 G HN 0.465 nan 8.290 nan 0.000 0.539 296 L N -0.980 120.144 121.223 -0.166 0.000 2.017 296 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 296 L C 2.656 179.497 176.870 -0.048 0.000 1.073 296 L CA 1.132 55.918 54.840 -0.090 0.000 0.745 296 L CB -0.460 41.541 42.059 -0.097 0.000 0.894 296 L HN 0.449 nan 8.230 nan 0.000 0.432 297 W N 1.112 122.163 121.300 -0.416 0.000 2.363 297 W HA -0.219 4.440 4.660 -0.002 0.000 0.296 297 W C 2.381 178.752 176.519 -0.247 0.000 1.212 297 W CA 1.181 58.294 57.345 -0.386 0.000 1.260 297 W CB 0.110 29.072 29.460 -0.830 0.000 1.131 297 W HN 0.183 nan 8.180 nan 0.000 0.530 298 A N 1.167 123.837 122.820 -0.249 0.000 1.972 298 A HA -0.208 4.111 4.320 -0.002 0.000 0.219 298 A C 1.952 179.389 177.584 -0.245 0.000 1.169 298 A CA 1.616 53.488 52.037 -0.274 0.000 0.635 298 A CB -0.763 18.137 19.000 -0.166 0.000 0.810 298 A HN 0.379 nan 8.150 nan 0.000 0.446 299 R N -0.458 119.937 120.500 -0.176 0.000 2.073 299 R HA -0.052 4.287 4.340 -0.002 0.000 0.234 299 R C 1.983 178.170 176.300 -0.187 0.000 1.134 299 R CA 1.515 57.533 56.100 -0.136 0.000 0.952 299 R CB -0.563 29.695 30.300 -0.070 0.000 0.850 299 R HN 0.495 nan 8.270 nan 0.000 0.433 300 L N 0.713 121.785 121.223 -0.251 0.000 2.083 300 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 300 L C 2.664 179.267 176.870 -0.446 0.000 1.083 300 L CA 1.049 55.696 54.840 -0.321 0.000 0.752 300 L CB -0.457 41.412 42.059 -0.318 0.000 0.899 300 L HN 0.227 nan 8.230 nan 0.000 0.433 301 Q N -0.333 119.109 119.800 -0.596 0.000 2.050 301 Q HA -0.168 4.171 4.340 -0.002 0.000 0.202 301 Q C 2.467 178.300 176.000 -0.279 0.000 0.980 301 Q CA 1.701 57.211 55.803 -0.489 0.000 0.840 301 Q CB -0.396 28.038 28.738 -0.507 0.000 0.898 301 Q HN 0.396 nan 8.270 nan 0.000 0.424 302 S N 0.885 116.450 115.700 -0.224 0.000 2.383 302 S HA -0.130 4.339 4.470 -0.002 0.000 0.229 302 S C 1.906 176.431 174.600 -0.126 0.000 1.030 302 S CA 1.036 59.149 58.200 -0.145 0.000 1.002 302 S CB -0.178 62.953 63.200 -0.114 0.000 0.829 302 S HN 0.509 nan 8.310 nan 0.000 0.467 303 A N 1.383 124.120 122.820 -0.138 0.000 2.121 303 A HA 0.015 4.334 4.320 -0.002 0.000 0.218 303 A C 1.379 178.900 177.584 -0.104 0.000 1.154 303 A CA 0.952 52.925 52.037 -0.107 0.000 0.679 303 A CB -0.134 18.803 19.000 -0.104 0.000 0.795 303 A HN 0.477 nan 8.150 nan 0.000 0.458 304 N N -0.434 118.187 118.700 -0.131 0.000 2.351 304 N HA 0.133 4.872 4.740 -0.002 0.000 0.254 304 N C -0.397 175.055 175.510 -0.097 0.000 1.241 304 N CA 0.485 53.469 53.050 -0.110 0.000 0.883 304 N CB 0.758 39.166 38.487 -0.132 0.000 1.202 304 N HN 0.174 nan 8.380 nan 0.000 0.512 305 S N 1.586 117.232 115.700 -0.090 0.000 3.587 305 S HA -0.188 4.281 4.470 -0.002 0.000 0.337 305 S C 0.262 174.817 174.600 -0.076 0.000 1.119 305 S CA 0.446 58.603 58.200 -0.071 0.000 0.976 305 S CB -1.219 61.952 63.200 -0.048 0.000 0.922 305 S HN 0.552 nan 8.310 nan 0.000 0.503 306 N N -1.461 117.172 118.700 -0.111 0.000 2.714 306 N HA -0.205 4.534 4.740 -0.002 0.000 0.250 306 N C 0.762 176.227 175.510 -0.075 0.000 1.117 306 N CA 1.269 54.251 53.050 -0.112 0.000 0.719 306 N CB -1.733 36.705 38.487 -0.081 0.000 1.081 306 N HN 0.992 nan 8.380 nan 0.000 0.557 307 S N -1.461 114.197 115.700 -0.070 0.000 2.557 307 S HA 0.244 4.713 4.470 -0.002 0.000 0.223 307 S C 0.583 175.181 174.600 -0.003 0.000 0.969 307 S CA -0.513 57.671 58.200 -0.027 0.000 0.927 307 S CB 0.313 63.501 63.200 -0.020 0.000 0.806 307 S HN 0.309 nan 8.310 nan 0.000 0.489 308 L N 2.537 123.743 121.223 -0.028 0.000 2.319 308 L HA 0.571 4.910 4.340 -0.002 0.000 0.280 308 L C 1.223 178.182 176.870 0.148 0.000 1.099 308 L CA -0.603 54.275 54.840 0.063 0.000 0.828 308 L CB 0.483 42.544 42.059 0.004 0.000 1.150 308 L HN 0.298 nan 8.230 nan 0.000 0.442 309 G N 1.878 110.776 108.800 0.164 0.000 2.553 309 G HA2 0.156 4.115 3.960 -0.002 0.000 0.278 309 G HA3 0.156 4.115 3.960 -0.002 0.000 0.278 309 G C -0.611 174.440 174.900 0.252 0.000 1.349 309 G CA -0.564 44.648 45.100 0.187 0.000 1.037 309 G HN 0.438 nan 8.290 nan 0.000 0.508 310 F N 1.820 121.825 119.950 0.091 0.000 2.590 310 F HA 0.243 4.769 4.527 -0.002 0.000 0.389 310 F C -0.897 174.846 175.800 -0.095 0.000 1.049 310 F CA -1.967 56.065 58.000 0.052 0.000 1.199 310 F CB 1.093 40.112 39.000 0.031 0.000 1.058 310 F HN 0.127 nan 8.300 nan 0.000 0.556 311 P HA 0.164 nan 4.420 nan 0.000 0.268 311 P C 0.710 177.390 177.300 -1.033 0.000 1.329 311 P CA 0.653 63.250 63.100 -0.839 0.000 0.899 311 P CB 0.290 31.358 31.700 -1.054 0.000 1.378 312 A N 1.597 123.709 122.820 -1.181 0.000 1.865 312 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 312 A C 2.431 179.452 177.584 -0.938 0.000 1.191 312 A CA 2.199 53.743 52.037 -0.822 0.000 0.623 312 A CB -1.463 17.063 19.000 -0.790 0.000 0.826 312 A HN 0.239 nan 8.150 nan 0.000 0.444 313 A N -0.774 121.235 122.820 -1.352 0.000 1.908 313 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 313 A C 2.456 179.776 177.584 -0.440 0.000 1.181 313 A CA 2.201 53.728 52.037 -0.849 0.000 0.627 313 A CB -0.911 17.771 19.000 -0.530 0.000 0.818 313 A HN 0.463 nan 8.150 nan 0.000 0.445 314 S N -1.003 114.299 115.700 -0.664 0.000 2.383 314 S HA -0.078 4.391 4.470 -0.002 0.000 0.227 314 S C 1.617 175.797 174.600 -0.700 0.000 1.026 314 S CA 1.226 58.881 58.200 -0.908 0.000 0.981 314 S CB -0.568 61.526 63.200 -1.843 0.000 0.818 314 S HN 0.599 nan 8.310 nan 0.000 0.472 315 F N 0.000 119.681 119.950 -0.448 0.000 2.095 315 F HA -0.195 4.331 4.527 -0.002 0.000 0.298 315 F C 2.199 177.802 175.800 -0.329 0.000 1.104 315 F CA 1.187 59.045 58.000 -0.237 0.000 1.232 315 F CB -0.365 38.526 39.000 -0.183 0.000 0.987 315 F HN 0.205 nan 8.300 nan 0.000 0.475 316 Y N 0.197 120.512 120.300 0.025 0.000 2.220 316 Y HA -0.230 4.319 4.550 -0.002 0.000 0.291 316 Y C 2.831 178.704 175.900 -0.044 0.000 1.129 316 Y CA 1.362 59.546 58.100 0.140 0.000 1.161 316 Y CB -0.899 37.798 38.460 0.395 0.000 0.997 316 Y HN 0.037 nan 8.280 nan 0.000 0.522 317 S N -0.362 115.372 115.700 0.056 0.000 2.368 317 S HA -0.171 4.298 4.470 -0.002 0.000 0.224 317 S C 2.264 176.807 174.600 -0.095 0.000 1.029 317 S CA 0.832 59.031 58.200 -0.003 0.000 0.988 317 S CB -0.909 62.289 63.200 -0.003 0.000 0.838 317 S HN 0.326 nan 8.310 nan 0.000 0.462 318 A N 1.998 124.709 122.820 -0.181 0.000 1.855 318 A HA 0.157 4.476 4.320 -0.002 0.000 0.215 318 A C 2.273 179.607 177.584 -0.416 0.000 1.191 318 A CA 1.426 53.276 52.037 -0.310 0.000 0.613 318 A CB -0.820 17.906 19.000 -0.457 0.000 0.829 318 A HN 0.567 nan 8.150 nan 0.000 0.442 319 I N 0.686 120.923 120.570 -0.554 0.000 2.353 319 I HA -0.205 3.964 4.170 -0.002 0.000 0.248 319 I C 2.833 178.479 176.117 -0.786 0.000 1.119 319 I CA 1.393 62.221 61.300 -0.786 0.000 1.417 319 I CB -0.263 36.977 38.000 -1.266 0.000 1.078 319 I HN 0.487 nan 8.210 nan 0.000 0.421 320 S N 0.494 115.740 115.700 -0.757 0.000 2.399 320 S HA -0.174 4.295 4.470 -0.002 0.000 0.231 320 S C 2.001 176.520 174.600 -0.136 0.000 1.022 320 S CA 1.391 59.393 58.200 -0.330 0.000 0.983 320 S CB -0.692 62.510 63.200 0.004 0.000 0.803 320 S HN 0.544 nan 8.310 nan 0.000 0.480 321 S N 0.050 115.674 115.700 -0.127 0.000 2.524 321 S HA 0.183 4.652 4.470 -0.002 0.000 0.216 321 S C 0.428 175.001 174.600 -0.045 0.000 0.987 321 S CA 0.110 58.284 58.200 -0.042 0.000 0.909 321 S CB -0.143 63.064 63.200 0.010 0.000 0.781 321 S HN 0.449 nan 8.310 nan 0.000 0.521 322 T N 3.106 117.587 114.554 -0.121 0.000 3.428 322 T HA 0.362 4.711 4.350 -0.002 0.000 0.301 322 T C -2.623 171.984 174.700 -0.155 0.000 1.323 322 T CA -0.957 61.083 62.100 -0.100 0.000 1.647 322 T CB 1.508 70.319 68.868 -0.095 0.000 0.871 322 T HN 0.022 nan 8.240 nan 0.000 0.627 323 P HA -0.112 nan 4.420 nan 0.000 0.222 323 P C 1.775 179.008 177.300 -0.113 0.000 1.147 323 P CA 0.854 63.889 63.100 -0.108 0.000 0.790 323 P CB -0.026 31.650 31.700 -0.040 0.000 0.780 324 S N -0.703 114.940 115.700 -0.094 0.000 2.500 324 S HA -0.077 4.392 4.470 -0.002 0.000 0.239 324 S C 1.745 176.255 174.600 -0.150 0.000 0.989 324 S CA 0.723 58.864 58.200 -0.099 0.000 0.951 324 S CB -1.526 61.642 63.200 -0.054 0.000 0.759 324 S HN 0.143 nan 8.310 nan 0.000 0.523 325 L N 1.395 122.511 121.223 -0.178 0.000 2.478 325 L HA 0.204 4.543 4.340 -0.002 0.000 0.223 325 L C 0.747 177.469 176.870 -0.246 0.000 1.140 325 L CA -0.000 54.718 54.840 -0.202 0.000 0.842 325 L CB -0.412 41.499 42.059 -0.246 0.000 0.953 325 L HN 0.414 nan 8.230 nan 0.000 0.452 326 V N -5.375 114.379 119.914 -0.266 0.000 3.102 326 V HA 0.438 4.557 4.120 -0.002 0.000 0.312 326 V C -0.481 175.419 176.094 -0.322 0.000 1.135 326 V CA -0.939 61.193 62.300 -0.279 0.000 1.022 326 V CB 1.879 33.586 31.823 -0.194 0.000 1.056 326 V HN -0.026 nan 8.190 nan 0.000 0.436 327 H N 1.740 120.739 119.070 -0.117 0.000 2.761 327 H HA 0.397 4.952 4.556 -0.002 0.000 0.284 327 H C -0.902 174.411 175.328 -0.024 0.000 1.105 327 H CA -0.169 55.837 56.048 -0.069 0.000 1.352 327 H CB 1.144 30.861 29.762 -0.074 0.000 1.423 327 H HN 0.886 nan 8.280 nan 0.000 0.464 328 D N 3.739 124.197 120.400 0.097 0.000 2.339 328 D HA 0.044 4.683 4.640 -0.002 0.000 0.256 328 D C -0.189 176.149 176.300 0.063 0.000 1.214 328 D CA -0.273 53.763 54.000 0.060 0.000 0.877 328 D CB 0.719 41.554 40.800 0.059 0.000 1.111 328 D HN 0.122 nan 8.370 nan 0.000 0.478 329 V N 5.608 125.535 119.914 0.021 0.000 2.555 329 V HA 0.130 4.249 4.120 -0.002 0.000 0.286 329 V C 1.370 177.462 176.094 -0.004 0.000 1.044 329 V CA 0.235 62.546 62.300 0.019 0.000 1.026 329 V CB 1.270 33.086 31.823 -0.011 0.000 0.981 329 V HN 0.589 nan 8.190 nan 0.000 0.480 330 K N 1.898 122.306 120.400 0.014 0.000 2.464 330 K HA 0.195 4.514 4.320 -0.002 0.000 0.206 330 K C 0.528 177.131 176.600 0.005 0.000 1.186 330 K CA 0.114 56.404 56.287 0.006 0.000 0.990 330 K CB 1.085 33.595 32.500 0.017 0.000 1.003 330 K HN 0.571 nan 8.250 nan 0.000 0.562 331 S N 0.349 116.056 115.700 0.012 0.000 2.473 331 S HA 0.703 5.171 4.470 -0.002 0.000 0.307 331 S C -0.288 174.325 174.600 0.023 0.000 1.094 331 S CA 0.009 58.217 58.200 0.013 0.000 1.070 331 S CB 1.356 64.562 63.200 0.010 0.000 1.019 331 S HN 0.473 nan 8.310 nan 0.000 0.480 332 G N 3.233 112.043 108.800 0.017 0.000 2.371 332 G HA2 0.082 4.041 3.960 -0.002 0.000 0.663 332 G HA3 0.082 4.041 3.960 -0.002 0.000 0.663 332 G C -1.539 173.365 174.900 0.007 0.000 1.311 332 G CA -0.422 44.690 45.100 0.021 0.000 0.985 332 G HN 1.233 nan 8.290 nan 0.000 0.566 333 N N -1.027 117.672 118.700 -0.001 0.000 2.494 333 N HA 0.483 5.222 4.740 -0.002 0.000 0.270 333 N C -0.502 174.981 175.510 -0.046 0.000 1.285 333 N CA -0.446 52.594 53.050 -0.018 0.000 0.812 333 N CB 1.889 40.362 38.487 -0.024 0.000 1.557 333 N HN 0.881 nan 8.380 nan 0.000 0.487 334 N N -0.578 118.074 118.700 -0.080 0.000 2.401 334 N HA 0.247 4.986 4.740 -0.002 0.000 0.264 334 N C -0.094 175.287 175.510 -0.215 0.000 1.238 334 N CA -0.379 52.587 53.050 -0.139 0.000 0.889 334 N CB 0.588 39.000 38.487 -0.125 0.000 1.196 334 N HN 0.685 nan 8.380 nan 0.000 0.511 335 G N -0.627 108.080 108.800 -0.155 0.000 3.212 335 G HA2 0.538 4.497 3.960 -0.002 0.000 0.188 335 G HA3 0.538 4.497 3.960 -0.002 0.000 0.188 335 G C -1.969 173.057 174.900 0.211 0.000 1.254 335 G CA -0.551 44.506 45.100 -0.071 0.000 0.957 335 G HN 0.204 nan 8.290 nan 0.000 0.596 336 Y N -1.687 118.743 120.300 0.216 0.000 2.552 336 Y HA 0.459 5.008 4.550 -0.000 0.000 0.337 336 Y C 0.501 176.548 175.900 0.244 0.000 1.094 336 Y CA 0.124 58.340 58.100 0.193 0.000 1.028 336 Y CB 1.803 40.379 38.460 0.194 0.000 1.321 336 Y HN 1.628 nan 8.280 nan 0.000 0.456 337 G N 2.125 110.555 108.800 -0.617 0.000 2.160 337 G HA2 0.087 4.046 3.960 -0.002 0.000 0.251 337 G HA3 0.087 4.046 3.960 -0.002 0.000 0.251 337 G C 1.055 175.843 174.900 -0.188 0.000 1.008 337 G CA 1.145 46.021 45.100 -0.374 0.000 0.724 337 G HN 2.222 nan 8.290 nan 0.000 0.514 338 G N -2.653 106.031 108.800 -0.193 0.000 2.195 338 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.246 338 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.246 338 G C 0.415 175.156 174.900 -0.266 0.000 0.984 338 G CA 0.809 45.760 45.100 -0.248 0.000 0.633 338 G HN 1.253 nan 8.290 nan 0.000 0.525 339 Y N 0.294 120.616 120.300 0.037 0.000 2.480 339 Y HA 0.561 5.110 4.550 -0.001 0.000 0.323 339 Y C 1.202 177.081 175.900 -0.035 0.000 1.267 339 Y CA 0.425 58.586 58.100 0.102 0.000 1.336 339 Y CB 1.384 40.011 38.460 0.278 0.000 1.361 339 Y HN 1.186 nan 8.280 nan 0.000 0.518 340 G N -0.541 108.227 108.800 -0.054 0.000 2.592 340 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.684 340 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.684 340 G C -1.803 172.773 174.900 -0.541 0.000 1.291 340 G CA -1.307 43.426 45.100 -0.611 0.000 0.891 340 G HN 0.513 nan 8.290 nan 0.000 0.544 341 Y N 0.732 120.824 120.300 -0.347 0.000 2.307 341 Y HA 0.496 5.044 4.550 -0.002 0.000 0.324 341 Y C 1.136 176.988 175.900 -0.080 0.000 1.238 341 Y CA -0.487 57.524 58.100 -0.148 0.000 1.280 341 Y CB 1.079 39.482 38.460 -0.095 0.000 1.248 341 Y HN 0.499 nan 8.280 nan 0.000 0.508 342 N N 0.918 119.712 118.700 0.156 0.000 2.405 342 N HA 0.513 5.252 4.740 -0.002 0.000 0.299 342 N C -0.613 174.925 175.510 0.047 0.000 1.075 342 N CA -0.586 52.506 53.050 0.069 0.000 0.884 342 N CB 1.845 40.364 38.487 0.053 0.000 1.194 342 N HN 0.734 nan 8.380 nan 0.000 0.491 343 A N 0.645 123.466 122.820 0.001 0.000 2.386 343 A HA 0.690 5.009 4.320 -0.002 0.000 0.246 343 A C 0.731 178.303 177.584 -0.019 0.000 1.089 343 A CA 0.372 52.385 52.037 -0.040 0.000 0.790 343 A CB 0.078 19.053 19.000 -0.041 0.000 1.042 343 A HN 0.738 nan 8.150 nan 0.000 0.497 344 G N -1.228 107.549 108.800 -0.038 0.000 2.554 344 G HA2 0.495 4.453 3.960 -0.002 0.000 0.306 344 G HA3 0.495 4.453 3.960 -0.002 0.000 0.306 344 G C -0.687 174.206 174.900 -0.012 0.000 1.320 344 G CA -0.164 44.930 45.100 -0.011 0.000 0.800 344 G HN 0.780 nan 8.290 nan 0.000 0.481 345 T N 1.048 115.609 114.554 0.012 0.000 2.902 345 T HA 0.474 4.823 4.350 -0.002 0.000 0.301 345 T C 1.117 175.841 174.700 0.041 0.000 1.012 345 T CA 1.837 63.955 62.100 0.030 0.000 1.151 345 T CB 0.251 69.143 68.868 0.039 0.000 0.946 345 T HN 2.174 nan 8.240 nan 0.000 0.542 346 G N 2.882 111.727 108.800 0.074 0.000 2.562 346 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.250 346 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.250 346 G C -0.319 174.584 174.900 0.005 0.000 1.269 346 G CA -0.204 44.987 45.100 0.151 0.000 0.919 346 G HN 0.910 nan 8.290 nan 0.000 0.574 347 W N 2.787 123.846 121.300 -0.402 0.000 2.264 347 W HA 0.458 5.116 4.660 -0.002 0.000 0.331 347 W C 0.544 176.763 176.519 -0.501 0.000 1.364 347 W CA 0.990 57.865 57.345 -0.783 0.000 1.253 347 W CB 0.324 28.952 29.460 -1.386 0.000 1.215 347 W HN 0.914 nan 8.180 nan 0.000 0.561 348 D N 2.309 122.126 120.400 -0.972 0.000 2.552 348 D HA 0.184 4.823 4.640 -0.002 0.000 0.239 348 D C -0.101 175.387 176.300 -1.355 0.000 1.139 348 D CA -0.669 52.869 54.000 -0.770 0.000 0.914 348 D CB 0.532 41.117 40.800 -0.359 0.000 1.461 348 D HN 0.415 nan 8.370 nan 0.000 0.462 349 Y N -0.694 119.211 120.300 -0.659 0.000 2.314 349 Y HA 0.072 4.622 4.550 -0.001 0.000 0.293 349 Y C -0.915 174.690 175.900 -0.492 0.000 1.129 349 Y CA 0.841 58.553 58.100 -0.646 0.000 1.201 349 Y CB -1.158 36.796 38.460 -0.844 0.000 0.999 349 Y HN 0.374 nan 8.280 nan 0.000 0.541 350 P HA -0.107 nan 4.420 nan 0.000 0.217 350 P C 1.138 178.307 177.300 -0.218 0.000 1.151 350 P CA 2.418 65.429 63.100 -0.149 0.000 0.828 350 P CB 0.054 31.704 31.700 -0.083 0.000 0.788 351 T N -6.919 107.407 114.554 -0.380 0.000 3.087 351 T HA 0.511 4.860 4.350 -0.002 0.000 0.283 351 T C 1.148 175.506 174.700 -0.570 0.000 0.956 351 T CA 0.295 62.178 62.100 -0.361 0.000 0.894 351 T CB -0.207 68.514 68.868 -0.244 0.000 1.160 351 T HN 0.243 nan 8.240 nan 0.000 0.532 352 G N 1.487 109.664 108.800 -1.038 0.000 2.583 352 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.292 352 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.292 352 G C 0.416 174.606 174.900 -1.184 0.000 1.203 352 G CA 0.287 44.452 45.100 -1.559 0.000 0.987 352 G HN 0.478 nan 8.290 nan 0.000 0.554 353 W N 2.340 123.307 121.300 -0.556 0.000 2.937 353 W HA 0.388 5.047 4.660 -0.001 0.000 0.245 353 W C 1.823 178.135 176.519 -0.345 0.000 1.306 353 W CA 1.286 58.417 57.345 -0.358 0.000 1.470 353 W CB -0.156 29.103 29.460 -0.335 0.000 1.132 353 W HN 1.691 nan 8.180 nan 0.000 0.675 354 G N 0.351 109.027 108.800 -0.208 0.000 2.545 354 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.216 354 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.216 354 G C -0.111 174.562 174.900 -0.378 0.000 1.314 354 G CA -0.432 44.539 45.100 -0.214 0.000 0.906 354 G HN 0.328 nan 8.290 nan 0.000 0.563 355 S N -0.622 114.872 115.700 -0.344 0.000 2.617 355 S HA 0.766 5.235 4.470 -0.002 0.000 0.283 355 S C 0.251 174.632 174.600 -0.364 0.000 1.189 355 S CA -0.707 57.091 58.200 -0.669 0.000 1.036 355 S CB 1.578 64.541 63.200 -0.395 0.000 1.014 355 S HN 0.951 nan 8.310 nan 0.000 0.522 356 L N 1.861 122.886 121.223 -0.330 0.000 2.326 356 L HA 0.372 4.710 4.340 -0.002 0.000 0.278 356 L C 0.275 177.188 176.870 0.071 0.000 1.092 356 L CA -0.563 54.244 54.840 -0.055 0.000 0.810 356 L CB 0.605 42.750 42.059 0.144 0.000 1.153 356 L HN 0.725 nan 8.230 nan 0.000 0.439 357 D N 3.359 123.708 120.400 -0.086 0.000 2.411 357 D HA 0.118 4.757 4.640 -0.002 0.000 0.225 357 D C 0.953 177.267 176.300 0.023 0.000 1.156 357 D CA -0.328 53.632 54.000 -0.067 0.000 0.874 357 D CB 1.021 41.663 40.800 -0.262 0.000 1.034 357 D HN 0.305 nan 8.370 nan 0.000 0.502 358 I N 3.062 123.698 120.570 0.110 0.000 2.252 358 I HA -0.196 3.973 4.170 -0.002 0.000 0.245 358 I C 2.314 178.465 176.117 0.057 0.000 1.102 358 I CA 0.736 62.100 61.300 0.107 0.000 1.385 358 I CB -1.234 36.851 38.000 0.141 0.000 1.064 358 I HN 0.423 nan 8.210 nan 0.000 0.414 359 A N 0.854 123.703 122.820 0.048 0.000 1.933 359 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 359 A C 2.355 179.950 177.584 0.018 0.000 1.175 359 A CA 1.483 53.537 52.037 0.028 0.000 0.628 359 A CB -0.432 18.585 19.000 0.028 0.000 0.814 359 A HN 0.361 nan 8.150 nan 0.000 0.444 360 K N -0.981 119.423 120.400 0.007 0.000 2.057 360 K HA -0.054 4.265 4.320 -0.002 0.000 0.206 360 K C 1.906 178.521 176.600 0.025 0.000 1.050 360 K CA 1.221 57.511 56.287 0.005 0.000 0.935 360 K CB -0.336 32.144 32.500 -0.034 0.000 0.715 360 K HN 0.381 nan 8.250 nan 0.000 0.439 361 L N 1.101 122.325 121.223 0.001 0.000 2.046 361 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 361 L C 2.331 179.202 176.870 0.001 0.000 1.077 361 L CA 1.701 56.533 54.840 -0.014 0.000 0.747 361 L CB -0.739 41.309 42.059 -0.019 0.000 0.896 361 L HN 0.042 nan 8.230 nan 0.000 0.432 362 S N -0.880 114.821 115.700 0.002 0.000 2.368 362 S HA -0.166 4.303 4.470 -0.002 0.000 0.225 362 S C 2.155 176.760 174.600 0.008 0.000 1.030 362 S CA 1.208 59.399 58.200 -0.014 0.000 0.999 362 S CB -0.437 62.754 63.200 -0.016 0.000 0.844 362 S HN 0.659 nan 8.310 nan 0.000 0.459 363 A N -0.054 122.784 122.820 0.029 0.000 1.933 363 A HA -0.068 4.251 4.320 -0.002 0.000 0.218 363 A C 1.999 179.612 177.584 0.048 0.000 1.175 363 A CA 1.661 53.715 52.037 0.028 0.000 0.628 363 A CB -1.180 17.837 19.000 0.028 0.000 0.814 363 A HN 0.768 nan 8.150 nan 0.000 0.444 364 Y N 0.472 120.754 120.300 -0.030 0.000 2.128 364 Y HA -0.216 4.333 4.550 -0.002 0.000 0.284 364 Y C 2.039 177.943 175.900 0.007 0.000 1.154 364 Y CA 2.018 60.115 58.100 -0.006 0.000 1.149 364 Y CB -0.205 38.257 38.460 0.002 0.000 0.976 364 Y HN 0.276 nan 8.280 nan 0.000 0.505 365 I N -0.035 120.624 120.570 0.148 0.000 2.226 365 I HA -0.326 3.843 4.170 -0.002 0.000 0.245 365 I C 2.507 178.623 176.117 -0.001 0.000 1.100 365 I CA 1.398 62.744 61.300 0.077 0.000 1.374 365 I CB -0.453 37.522 38.000 -0.043 0.000 1.057 365 I HN 0.193 nan 8.210 nan 0.000 0.413 366 R N 0.273 120.759 120.500 -0.022 0.000 2.091 366 R HA -0.138 4.201 4.340 -0.002 0.000 0.238 366 R C 2.460 178.726 176.300 -0.057 0.000 1.136 366 R CA 1.799 57.878 56.100 -0.035 0.000 0.959 366 R CB -0.368 29.914 30.300 -0.030 0.000 0.856 366 R HN 0.312 nan 8.270 nan 0.000 0.437 367 S N 0.378 116.020 115.700 -0.097 0.000 2.395 367 S HA 0.028 4.497 4.470 -0.002 0.000 0.225 367 S C 1.278 175.783 174.600 -0.159 0.000 1.027 367 S CA 0.820 58.942 58.200 -0.131 0.000 0.965 367 S CB 0.074 63.169 63.200 -0.175 0.000 0.812 367 S HN 0.383 nan 8.310 nan 0.000 0.482 368 N N 0.093 118.660 118.700 -0.223 0.000 2.210 368 N HA 0.246 4.985 4.740 -0.002 0.000 0.203 368 N C 0.858 176.339 175.510 -0.049 0.000 1.175 368 N CA 0.665 53.585 53.050 -0.217 0.000 0.894 368 N CB 1.062 39.233 38.487 -0.526 0.000 1.041 368 N HN 0.397 nan 8.380 nan 0.000 0.506 369 G N 1.279 110.092 108.800 0.022 0.000 2.796 369 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.226 369 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.226 369 G C -1.010 174.076 174.900 0.310 0.000 1.381 369 G CA -0.411 44.756 45.100 0.112 0.000 0.867 369 G HN 0.183 nan 8.290 nan 0.000 0.552 370 F N 0.000 119.969 119.950 0.032 0.000 2.286 370 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 370 F CA 0.000 58.023 58.000 0.038 0.000 1.383 370 F CB 0.000 39.044 39.000 0.073 0.000 1.145 370 F HN 0.000 nan 8.300 nan 0.000 0.574