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 2ohp_1_A DATA FIRST_RESID -1 DATA SEQUENCE FVEMVDNLRG KSGQGYYVEM TVGSPPQTLN ILVDTGSSNF AVGAAPHPFL DATA SEQUENCE HRYYQRQLSS TYRDLRKGVY VPYTQGKWEG ELGTDLVSIP HGPNVTVRAN DATA SEQUENCE IAAITESDKF FINGSNWEGI LGLAYAEIAR PDDSLEPFFD SLVKQTHVPN DATA SEQUENCE LFSLQLcGAX XXXXXXXXXA SVGGSMIIGG IDHSLYTGSL WYTPIRREWY DATA SEQUENCE YEVIIVRVEI NGQDLKMDcK EYNYDKSIVD SGTTNLRLPK KVFEAAVKSI DATA SEQUENCE KAASSTEKFP DGFWLGEQLV cWQAGTTPWN IFPVISLYLM GEVTNQSFRI DATA SEQUENCE TILPQQYLRP VEDVATSQDD cYKFAISQSS TGTVMGAVIM EGFYVVFDRA DATA SEQUENCE RKRIGFAVSA cHVHDEFRTA AVEGPFVTLD MEDcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.826 175.800 0.043 0.000 0.967 -1 F CA 0.000 58.032 58.000 0.053 0.000 1.383 -1 F CB 0.000 39.033 39.000 0.055 0.000 1.145 0 V N -0.704 119.303 119.914 0.155 0.000 2.759 0 V HA -0.208 3.912 4.120 -0.000 0.000 0.256 0 V C 2.017 178.161 176.094 0.084 0.000 1.080 0 V CA 2.226 64.585 62.300 0.099 0.000 1.101 0 V CB -0.956 30.900 31.823 0.055 0.000 0.698 0 V HN 0.590 nan 8.190 nan 0.000 0.477 1 E N 1.313 121.573 120.200 0.099 0.000 2.160 1 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 1 E C 2.024 178.701 176.600 0.129 0.000 0.991 1 E CA 1.974 58.440 56.400 0.111 0.000 0.810 1 E CB -0.456 29.319 29.700 0.124 0.000 0.742 1 E HN 0.623 nan 8.360 nan 0.000 0.466 2 M N 1.181 120.877 119.600 0.160 0.000 2.541 2 M HA 0.124 4.603 4.480 -0.000 0.000 0.252 2 M C 0.392 176.748 176.300 0.094 0.000 1.125 2 M CA -0.029 55.364 55.300 0.154 0.000 1.091 2 M CB 0.664 33.385 32.600 0.201 0.000 1.420 2 M HN -0.111 nan 8.290 nan 0.000 0.486 3 V N 2.377 122.335 119.914 0.074 0.000 2.763 3 V HA -0.094 4.026 4.120 -0.000 0.000 0.306 3 V C 0.709 176.802 176.094 -0.002 0.000 1.059 3 V CA 0.753 63.075 62.300 0.037 0.000 1.138 3 V CB 0.547 32.388 31.823 0.030 0.000 0.940 3 V HN 0.551 nan 8.190 nan 0.000 0.489 4 D N 2.788 123.186 120.400 -0.003 0.000 3.012 4 D HA -0.192 4.448 4.640 -0.000 0.000 0.222 4 D C 1.013 177.287 176.300 -0.043 0.000 1.167 4 D CA 1.160 55.146 54.000 -0.023 0.000 0.854 4 D CB -0.799 39.978 40.800 -0.038 0.000 1.107 4 D HN 0.892 nan 8.370 nan 0.000 0.421 5 N N -0.004 118.687 118.700 -0.014 0.000 2.461 5 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 5 N C 0.389 175.912 175.510 0.022 0.000 1.134 5 N CA 0.314 53.369 53.050 0.008 0.000 0.878 5 N CB -0.022 38.522 38.487 0.094 0.000 0.972 5 N HN 0.398 nan 8.380 nan 0.000 0.456 6 L N -0.372 120.847 121.223 -0.007 0.000 2.342 6 L HA 0.600 4.939 4.340 -0.000 0.000 0.271 6 L C 0.018 176.820 176.870 -0.114 0.000 1.008 6 L CA -0.958 53.860 54.840 -0.036 0.000 0.818 6 L CB 1.742 43.821 42.059 0.034 0.000 1.296 6 L HN -0.070 nan 8.230 nan 0.000 0.427 7 R N 0.047 120.318 120.500 -0.381 0.000 2.831 7 R HA 0.912 5.252 4.340 -0.000 0.000 0.266 7 R C -0.701 175.082 176.300 -0.862 0.000 1.051 7 R CA -0.141 55.629 56.100 -0.550 0.000 0.943 7 R CB 2.290 32.244 30.300 -0.577 0.000 1.228 7 R HN 0.818 nan 8.270 nan 0.000 0.467 8 G N 0.228 108.696 108.800 -0.553 0.000 2.317 8 G HA2 0.318 4.277 3.960 -0.000 0.000 0.293 8 G HA3 0.318 4.277 3.960 -0.000 0.000 0.293 8 G C -1.814 172.995 174.900 -0.153 0.000 1.287 8 G CA -0.815 44.082 45.100 -0.339 0.000 0.850 8 G HN 0.347 nan 8.290 nan 0.000 0.515 9 K N -0.353 119.982 120.400 -0.108 0.000 2.508 9 K HA 0.640 4.960 4.320 -0.000 0.000 0.260 9 K C -0.263 176.274 176.600 -0.104 0.000 0.949 9 K CA -0.692 55.548 56.287 -0.078 0.000 0.834 9 K CB 2.314 34.813 32.500 -0.001 0.000 1.365 9 K HN 0.680 nan 8.250 nan 0.000 0.437 10 S N 0.327 115.978 115.700 -0.082 0.000 2.563 10 S HA 0.203 4.672 4.470 -0.000 0.000 0.294 10 S C 1.246 175.827 174.600 -0.031 0.000 1.279 10 S CA 1.662 59.826 58.200 -0.060 0.000 1.069 10 S CB -0.280 62.902 63.200 -0.031 0.000 0.828 10 S HN 0.871 nan 8.310 nan 0.000 0.497 11 G N 4.034 112.824 108.800 -0.018 0.000 2.284 11 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.261 11 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.261 11 G C 0.573 175.489 174.900 0.026 0.000 0.997 11 G CA 0.728 45.832 45.100 0.005 0.000 0.621 11 G HN 0.738 nan 8.290 nan 0.000 0.534 12 Q N 0.512 120.334 119.800 0.036 0.000 2.220 12 Q HA 0.457 4.797 4.340 -0.000 0.000 0.205 12 Q C 1.277 177.374 176.000 0.163 0.000 0.865 12 Q CA 0.326 56.216 55.803 0.145 0.000 0.960 12 Q CB 0.741 29.583 28.738 0.173 0.000 1.097 12 Q HN 1.618 nan 8.270 nan 0.000 0.493 13 G N 0.712 109.515 108.800 0.005 0.000 2.860 13 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.553 13 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.553 13 G C -1.148 173.674 174.900 -0.131 0.000 1.439 13 G CA -0.811 44.267 45.100 -0.036 0.000 0.879 13 G HN 0.226 nan 8.290 nan 0.000 0.545 14 Y N -0.002 120.245 120.300 -0.089 0.000 2.377 14 Y HA 0.673 5.223 4.550 -0.000 0.000 0.339 14 Y C 0.621 176.457 175.900 -0.106 0.000 1.011 14 Y CA -0.248 57.774 58.100 -0.130 0.000 1.093 14 Y CB 1.853 40.241 38.460 -0.121 0.000 1.201 14 Y HN 0.800 nan 8.280 nan 0.000 0.455 15 Y N -0.095 120.229 120.300 0.041 0.000 2.576 15 Y HA 0.837 5.387 4.550 -0.000 0.000 0.346 15 Y C -1.672 174.244 175.900 0.027 0.000 1.018 15 Y CA -1.732 56.361 58.100 -0.012 0.000 1.050 15 Y CB 1.028 39.502 38.460 0.024 0.000 1.280 15 Y HN 0.423 nan 8.280 nan 0.000 0.474 16 V N 1.749 121.790 119.914 0.213 0.000 2.769 16 V HA 0.362 4.481 4.120 -0.000 0.000 0.312 16 V C -0.681 175.511 176.094 0.163 0.000 1.061 16 V CA -0.888 61.494 62.300 0.136 0.000 0.931 16 V CB 1.787 33.627 31.823 0.028 0.000 1.010 16 V HN 0.972 nan 8.190 nan 0.000 0.433 17 E N 5.524 125.819 120.200 0.157 0.000 2.324 17 E HA 0.362 4.711 4.350 -0.000 0.000 0.271 17 E C -0.772 175.841 176.600 0.022 0.000 1.028 17 E CA -0.035 56.426 56.400 0.102 0.000 0.890 17 E CB 0.642 30.405 29.700 0.105 0.000 1.004 17 E HN 0.630 nan 8.360 nan 0.000 0.431 18 M N 2.267 121.869 119.600 0.003 0.000 2.690 18 M HA 0.342 4.822 4.480 -0.000 0.000 0.302 18 M C -0.440 175.852 176.300 -0.013 0.000 1.234 18 M CA -0.971 54.308 55.300 -0.035 0.000 0.853 18 M CB 2.391 34.943 32.600 -0.080 0.000 1.748 18 M HN 0.489 nan 8.290 nan 0.000 0.469 19 T N -0.671 113.874 114.554 -0.015 0.000 2.863 19 T HA 0.825 5.174 4.350 -0.000 0.000 0.285 19 T C -0.890 173.820 174.700 0.016 0.000 1.009 19 T CA -0.731 61.370 62.100 0.000 0.000 0.989 19 T CB 1.529 70.395 68.868 -0.002 0.000 1.004 19 T HN 0.437 nan 8.240 nan 0.000 0.455 20 V N 1.866 121.784 119.914 0.007 0.000 2.789 20 V HA 0.870 4.990 4.120 -0.000 0.000 0.311 20 V C 0.938 177.073 176.094 0.069 0.000 1.073 20 V CA 0.226 62.517 62.300 -0.014 0.000 0.921 20 V CB 0.992 32.665 31.823 -0.249 0.000 1.009 20 V HN 1.656 nan 8.190 nan 0.000 0.426 21 G N 3.990 112.868 108.800 0.129 0.000 2.855 21 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.352 21 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.352 21 G C -0.363 174.611 174.900 0.124 0.000 1.415 21 G CA -0.206 45.011 45.100 0.194 0.000 0.871 21 G HN 1.236 nan 8.290 nan 0.000 0.543 22 S N 2.001 117.771 115.700 0.116 0.000 2.594 22 S HA 0.732 5.202 4.470 -0.000 0.000 0.296 22 S C -2.278 172.361 174.600 0.065 0.000 1.124 22 S CA -0.781 57.465 58.200 0.076 0.000 1.011 22 S CB 2.745 65.983 63.200 0.064 0.000 1.016 22 S HN 0.838 nan 8.310 nan 0.000 0.485 23 P HA 0.239 nan 4.420 nan 0.000 0.270 23 P C -2.796 174.531 177.300 0.046 0.000 1.223 23 P CA -1.427 61.696 63.100 0.038 0.000 0.785 23 P CB -0.834 30.881 31.700 0.025 0.000 0.923 24 P HA 0.091 nan 4.420 nan 0.000 0.267 24 P C -0.594 176.725 177.300 0.032 0.000 1.205 24 P CA 0.431 63.553 63.100 0.036 0.000 0.765 24 P CB 0.383 32.093 31.700 0.018 0.000 0.828 25 Q N 1.393 121.220 119.800 0.045 0.000 2.314 25 Q HA 0.283 4.622 4.340 -0.000 0.000 0.259 25 Q C -0.097 175.910 176.000 0.012 0.000 0.951 25 Q CA -0.426 55.397 55.803 0.033 0.000 0.909 25 Q CB 0.878 29.663 28.738 0.078 0.000 1.236 25 Q HN 0.363 nan 8.270 nan 0.000 0.444 26 T N 4.048 118.601 114.554 -0.002 0.000 2.814 26 T HA 0.381 4.730 4.350 -0.000 0.000 0.297 26 T C -0.167 174.529 174.700 -0.006 0.000 0.956 26 T CA -0.034 62.063 62.100 -0.005 0.000 1.123 26 T CB 0.115 68.977 68.868 -0.009 0.000 0.902 26 T HN 0.322 nan 8.240 nan 0.000 0.528 27 L N 3.383 124.608 121.223 0.005 0.000 2.393 27 L HA 0.516 4.855 4.340 -0.000 0.000 0.260 27 L C -0.183 176.703 176.870 0.027 0.000 1.002 27 L CA -1.274 53.572 54.840 0.010 0.000 0.818 27 L CB 1.870 43.942 42.059 0.022 0.000 1.369 27 L HN 0.406 nan 8.230 nan 0.000 0.412 28 N N 2.659 121.362 118.700 0.004 0.000 2.434 28 N HA 0.507 5.246 4.740 -0.000 0.000 0.272 28 N C -1.069 174.492 175.510 0.085 0.000 1.040 28 N CA -0.278 52.779 53.050 0.011 0.000 0.956 28 N CB 1.724 40.048 38.487 -0.271 0.000 1.108 28 N HN 0.315 nan 8.380 nan 0.000 0.481 29 I N 2.697 123.347 120.570 0.133 0.000 2.447 29 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 29 I C 0.170 176.302 176.117 0.025 0.000 1.023 29 I CA -0.826 60.535 61.300 0.102 0.000 1.083 29 I CB 1.570 39.626 38.000 0.094 0.000 1.245 29 I HN 0.307 nan 8.210 nan 0.000 0.434 30 L N 7.262 128.383 121.223 -0.171 0.000 2.513 30 L HA 0.136 4.475 4.340 -0.000 0.000 0.272 30 L C -0.202 176.533 176.870 -0.225 0.000 1.187 30 L CA 0.210 54.823 54.840 -0.377 0.000 0.895 30 L CB 0.689 42.157 42.059 -0.985 0.000 1.147 30 L HN 0.342 nan 8.230 nan 0.000 0.483 31 V N 5.057 124.876 119.914 -0.159 0.000 2.408 31 V HA 0.196 4.316 4.120 -0.000 0.000 0.267 31 V C -0.287 175.712 176.094 -0.159 0.000 1.047 31 V CA -0.135 62.066 62.300 -0.165 0.000 0.937 31 V CB 0.964 32.702 31.823 -0.142 0.000 0.999 31 V HN 0.728 nan 8.190 nan 0.000 0.472 32 D N 3.280 123.584 120.400 -0.160 0.000 2.389 32 D HA 0.209 4.849 4.640 -0.000 0.000 0.256 32 D C 1.054 177.308 176.300 -0.075 0.000 1.239 32 D CA -0.218 53.723 54.000 -0.098 0.000 0.925 32 D CB 1.679 42.440 40.800 -0.066 0.000 1.145 32 D HN 0.586 nan 8.370 nan 0.000 0.542 33 T N -0.317 114.199 114.554 -0.064 0.000 3.148 33 T HA 0.149 4.499 4.350 -0.000 0.000 0.253 33 T C 1.471 176.277 174.700 0.176 0.000 1.134 33 T CA 0.309 62.425 62.100 0.026 0.000 1.051 33 T CB 0.203 68.974 68.868 -0.162 0.000 0.959 33 T HN 0.274 nan 8.240 nan 0.000 0.525 34 G N 0.807 109.677 108.800 0.118 0.000 3.189 34 G HA2 0.448 4.408 3.960 -0.000 0.000 0.225 34 G HA3 0.448 4.408 3.960 -0.000 0.000 0.225 34 G C 0.267 175.230 174.900 0.107 0.000 1.159 34 G CA 0.105 45.310 45.100 0.175 0.000 0.763 34 G HN 0.773 nan 8.290 nan 0.000 0.549 35 S N -2.039 113.681 115.700 0.034 0.000 2.656 35 S HA 0.633 5.102 4.470 -0.000 0.000 0.273 35 S C -0.144 174.452 174.600 -0.007 0.000 1.168 35 S CA -0.323 57.883 58.200 0.010 0.000 0.817 35 S CB 1.753 65.029 63.200 0.127 0.000 1.146 35 S HN -0.056 nan 8.310 nan 0.000 0.475 36 S N 0.247 115.960 115.700 0.022 0.000 2.900 36 S HA 0.373 4.843 4.470 -0.000 0.000 0.253 36 S C -0.392 174.280 174.600 0.119 0.000 1.029 36 S CA -0.541 57.682 58.200 0.040 0.000 1.096 36 S CB -0.259 62.945 63.200 0.007 0.000 1.067 36 S HN 0.627 nan 8.310 nan 0.000 0.610 37 N N 1.569 120.370 118.700 0.168 0.000 2.400 37 N HA 0.349 5.089 4.740 -0.000 0.000 0.288 37 N C -1.605 174.049 175.510 0.240 0.000 1.024 37 N CA -0.305 52.882 53.050 0.228 0.000 0.894 37 N CB 1.162 39.844 38.487 0.325 0.000 1.173 37 N HN 0.139 nan 8.380 nan 0.000 0.487 38 F N 2.746 122.728 119.950 0.053 0.000 2.413 38 F HA 0.459 4.985 4.527 -0.001 0.000 0.359 38 F C -0.427 175.337 175.800 -0.061 0.000 1.122 38 F CA -1.413 56.571 58.000 -0.026 0.000 1.160 38 F CB -0.120 38.873 39.000 -0.012 0.000 1.146 38 F HN 0.394 nan 8.300 nan 0.000 0.514 39 A N 6.487 129.101 122.820 -0.344 0.000 2.374 39 A HA 0.749 5.068 4.320 -0.000 0.000 0.305 39 A C -1.447 175.845 177.584 -0.487 0.000 1.053 39 A CA -0.371 51.315 52.037 -0.586 0.000 0.726 39 A CB 1.292 19.669 19.000 -1.037 0.000 1.229 39 A HN 1.085 nan 8.150 nan 0.000 0.431 40 V N 0.119 119.788 119.914 -0.409 0.000 2.789 40 V HA 0.922 5.042 4.120 -0.000 0.000 0.311 40 V C 0.428 176.552 176.094 0.051 0.000 1.073 40 V CA -0.260 61.951 62.300 -0.148 0.000 0.921 40 V CB 1.254 32.922 31.823 -0.258 0.000 1.009 40 V HN 1.612 nan 8.190 nan 0.000 0.426 41 G N 1.967 110.902 108.800 0.225 0.000 2.265 41 G HA2 0.481 4.441 3.960 -0.000 0.000 0.240 41 G HA3 0.481 4.441 3.960 -0.000 0.000 0.240 41 G C 0.605 175.609 174.900 0.174 0.000 1.270 41 G CA 0.228 45.447 45.100 0.198 0.000 0.901 41 G HN 1.919 nan 8.290 nan 0.000 0.507 42 A N 1.566 124.455 122.820 0.115 0.000 2.585 42 A HA 0.781 5.100 4.320 -0.000 0.000 0.266 42 A C 0.869 178.416 177.584 -0.062 0.000 1.178 42 A CA 0.862 52.962 52.037 0.105 0.000 0.966 42 A CB 0.270 19.302 19.000 0.053 0.000 1.170 42 A HN 1.775 nan 8.150 nan 0.000 0.558 43 A N 0.431 123.069 122.820 -0.302 0.000 2.572 43 A HA 0.732 5.052 4.320 -0.000 0.000 0.295 43 A C -3.032 173.988 177.584 -0.940 0.000 1.072 43 A CA -1.516 50.173 52.037 -0.579 0.000 0.691 43 A CB 0.916 19.767 19.000 -0.248 0.000 1.291 43 A HN -0.022 nan 8.150 nan 0.000 0.404 44 P HA 0.045 nan 4.420 nan 0.000 0.231 44 P C -0.321 176.798 177.300 -0.300 0.000 1.756 44 P CA 0.362 63.049 63.100 -0.688 0.000 0.990 44 P CB -0.954 30.528 31.700 -0.363 0.000 1.973 45 H N 3.649 122.511 119.070 -0.347 0.000 2.928 45 H HA 0.058 4.614 4.556 -0.000 0.000 0.338 45 H C -0.861 174.328 175.328 -0.232 0.000 1.047 45 H CA -0.868 55.015 56.048 -0.275 0.000 1.435 45 H CB 0.868 30.467 29.762 -0.271 0.000 1.428 45 H HN 0.112 nan 8.280 nan 0.000 0.590 46 P HA -0.176 nan 4.420 nan 0.000 0.220 46 P C 0.849 178.205 177.300 0.092 0.000 1.148 46 P CA 0.978 63.974 63.100 -0.175 0.000 0.803 46 P CB 0.151 31.711 31.700 -0.232 0.000 0.782 47 F N -0.329 119.657 119.950 0.061 0.000 2.604 47 F HA 0.072 4.598 4.527 -0.001 0.000 0.298 47 F C 1.526 177.224 175.800 -0.170 0.000 1.131 47 F CA -0.307 57.687 58.000 -0.009 0.000 1.457 47 F CB -1.210 37.833 39.000 0.071 0.000 1.095 47 F HN -0.143 nan 8.300 nan 0.000 0.574 48 L N 0.250 121.481 121.223 0.013 0.000 2.276 48 L HA 0.180 4.520 4.340 -0.000 0.000 0.286 48 L C 1.690 178.516 176.870 -0.075 0.000 1.061 48 L CA -0.414 54.354 54.840 -0.120 0.000 0.807 48 L CB 1.034 42.983 42.059 -0.182 0.000 1.177 48 L HN 0.110 nan 8.230 nan 0.000 0.429 49 H N 2.831 121.852 119.070 -0.082 0.000 2.423 49 H HA 0.090 4.646 4.556 -0.001 0.000 0.297 49 H C 0.263 175.560 175.328 -0.051 0.000 1.075 49 H CA 0.962 56.975 56.048 -0.059 0.000 1.342 49 H CB 0.446 30.157 29.762 -0.085 0.000 1.395 49 H HN 0.520 nan 8.280 nan 0.000 0.530 50 R N -0.754 119.794 120.500 0.080 0.000 2.710 50 R HA 0.330 4.669 4.340 -0.000 0.000 0.270 50 R C -1.675 174.648 176.300 0.038 0.000 1.021 50 R CA -0.760 55.320 56.100 -0.034 0.000 0.889 50 R CB 2.390 32.666 30.300 -0.040 0.000 1.243 50 R HN 0.040 nan 8.270 nan 0.000 0.464 51 Y N -1.578 118.711 120.300 -0.018 0.000 2.609 51 Y HA 0.437 4.987 4.550 -0.001 0.000 0.336 51 Y C -1.450 174.494 175.900 0.073 0.000 1.129 51 Y CA -1.509 56.590 58.100 -0.003 0.000 1.040 51 Y CB 0.586 39.022 38.460 -0.041 0.000 1.310 51 Y HN 0.501 nan 8.280 nan 0.000 0.460 52 Y N 2.923 123.288 120.300 0.107 0.000 2.496 52 Y HA 0.290 4.840 4.550 -0.000 0.000 0.334 52 Y C -0.454 175.481 175.900 0.058 0.000 1.080 52 Y CA -0.796 57.318 58.100 0.023 0.000 1.355 52 Y CB 0.795 39.251 38.460 -0.007 0.000 1.193 52 Y HN 0.726 nan 8.280 nan 0.000 0.523 53 Q N 7.260 127.022 119.800 -0.063 0.000 2.509 53 Q HA 0.260 4.600 4.340 -0.000 0.000 0.236 53 Q C 0.971 176.716 176.000 -0.425 0.000 1.073 53 Q CA -0.387 55.297 55.803 -0.198 0.000 0.867 53 Q CB 0.838 29.514 28.738 -0.103 0.000 1.181 53 Q HN 0.786 nan 8.270 nan 0.000 0.526 54 R N 1.108 121.141 120.500 -0.778 0.000 2.127 54 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 54 R C 2.127 178.162 176.300 -0.442 0.000 1.134 54 R CA 1.431 56.998 56.100 -0.888 0.000 0.975 54 R CB 0.060 29.598 30.300 -1.269 0.000 0.865 54 R HN 0.605 nan 8.270 nan 0.000 0.447 55 Q N 1.005 120.627 119.800 -0.296 0.000 2.364 55 Q HA -0.149 4.190 4.340 -0.000 0.000 0.209 55 Q C 1.480 177.431 176.000 -0.082 0.000 0.977 55 Q CA 1.418 57.132 55.803 -0.149 0.000 0.885 55 Q CB -0.096 28.579 28.738 -0.105 0.000 0.941 55 Q HN 0.443 nan 8.270 nan 0.000 0.464 56 L N 0.905 122.077 121.223 -0.085 0.000 2.592 56 L HA 0.215 4.555 4.340 -0.000 0.000 0.227 56 L C 0.713 177.590 176.870 0.012 0.000 1.127 56 L CA -0.153 54.669 54.840 -0.030 0.000 0.884 56 L CB 0.435 42.477 42.059 -0.028 0.000 1.065 56 L HN 0.010 nan 8.230 nan 0.000 0.457 57 S N -0.906 114.809 115.700 0.025 0.000 2.530 57 S HA 0.197 4.667 4.470 -0.000 0.000 0.322 57 S C 1.174 175.847 174.600 0.121 0.000 1.085 57 S CA -0.596 57.664 58.200 0.100 0.000 1.096 57 S CB 1.309 64.618 63.200 0.183 0.000 0.988 57 S HN 0.289 nan 8.310 nan 0.000 0.466 58 S N 3.034 118.791 115.700 0.096 0.000 2.447 58 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 58 S C 1.501 176.162 174.600 0.103 0.000 1.006 58 S CA 1.376 59.628 58.200 0.087 0.000 0.957 58 S CB -0.725 62.511 63.200 0.059 0.000 0.773 58 S HN 0.848 nan 8.310 nan 0.000 0.507 59 T N -2.160 112.470 114.554 0.128 0.000 3.086 59 T HA 0.204 4.554 4.350 -0.000 0.000 0.250 59 T C 0.312 175.093 174.700 0.135 0.000 1.074 59 T CA -0.533 61.633 62.100 0.110 0.000 0.988 59 T CB -0.640 68.285 68.868 0.096 0.000 0.988 59 T HN 0.427 nan 8.240 nan 0.000 0.530 60 Y N 3.350 123.701 120.300 0.086 0.000 2.610 60 Y HA 0.353 4.903 4.550 -0.001 0.000 0.332 60 Y C 0.096 176.038 175.900 0.069 0.000 1.201 60 Y CA -0.813 57.347 58.100 0.101 0.000 1.465 60 Y CB 0.370 38.879 38.460 0.081 0.000 1.283 60 Y HN 0.048 nan 8.280 nan 0.000 0.563 61 R N 4.872 124.820 120.500 -0.921 0.000 2.514 61 R HA 0.178 4.517 4.340 -0.000 0.000 0.296 61 R C -1.510 174.276 176.300 -0.857 0.000 1.012 61 R CA -1.052 54.618 56.100 -0.718 0.000 0.897 61 R CB 1.321 31.451 30.300 -0.284 0.000 1.184 61 R HN 0.648 nan 8.270 nan 0.000 0.440 62 D N 2.711 122.753 120.400 -0.597 0.000 2.345 62 D HA 0.089 4.729 4.640 -0.000 0.000 0.247 62 D C 0.497 176.740 176.300 -0.095 0.000 1.108 62 D CA -0.008 53.863 54.000 -0.216 0.000 0.894 62 D CB 1.312 42.133 40.800 0.034 0.000 1.203 62 D HN 0.494 nan 8.370 nan 0.000 0.430 63 L N 2.922 124.137 121.223 -0.013 0.000 2.693 63 L HA 0.210 4.550 4.340 -0.000 0.000 0.235 63 L C 0.656 177.543 176.870 0.028 0.000 1.127 63 L CA -0.133 54.711 54.840 0.007 0.000 0.914 63 L CB 0.064 42.140 42.059 0.029 0.000 1.193 63 L HN 0.458 nan 8.230 nan 0.000 0.502 64 R N 0.842 121.369 120.500 0.045 0.000 3.333 64 R HA -0.199 4.140 4.340 -0.000 0.000 0.256 64 R C -0.122 176.204 176.300 0.043 0.000 1.010 64 R CA 0.643 56.770 56.100 0.045 0.000 0.680 64 R CB -1.647 28.671 30.300 0.031 0.000 1.102 64 R HN 0.241 nan 8.270 nan 0.000 0.440 65 K N -0.223 120.210 120.400 0.054 0.000 2.527 65 K HA 0.557 4.877 4.320 -0.000 0.000 0.260 65 K C -0.246 176.392 176.600 0.064 0.000 0.937 65 K CA -0.210 56.107 56.287 0.050 0.000 0.826 65 K CB 2.017 34.543 32.500 0.043 0.000 1.359 65 K HN 0.141 nan 8.250 nan 0.000 0.434 66 G N 0.720 109.553 108.800 0.054 0.000 2.491 66 G HA2 0.635 4.595 3.960 -0.000 0.000 0.327 66 G HA3 0.635 4.595 3.960 -0.000 0.000 0.327 66 G C -0.866 174.061 174.900 0.044 0.000 1.189 66 G CA -0.633 44.504 45.100 0.061 0.000 0.956 66 G HN 0.467 nan 8.290 nan 0.000 0.491 67 V N -2.203 117.726 119.914 0.026 0.000 2.841 67 V HA 0.720 4.840 4.120 -0.000 0.000 0.310 67 V C -1.607 174.378 176.094 -0.182 0.000 1.090 67 V CA -1.290 60.970 62.300 -0.067 0.000 0.930 67 V CB 1.600 33.375 31.823 -0.080 0.000 1.014 67 V HN 0.729 nan 8.190 nan 0.000 0.425 68 Y N 2.834 122.926 120.300 -0.347 0.000 2.329 68 Y HA 0.768 5.318 4.550 -0.001 0.000 0.328 68 Y C -0.857 174.710 175.900 -0.555 0.000 0.992 68 Y CA -1.003 56.850 58.100 -0.412 0.000 1.151 68 Y CB 2.167 40.481 38.460 -0.243 0.000 1.150 68 Y HN 0.598 nan 8.280 nan 0.000 0.450 69 V N 9.219 128.564 119.914 -0.949 0.000 2.284 69 V HA 0.379 4.499 4.120 -0.000 0.000 0.274 69 V C -2.389 173.194 176.094 -0.851 0.000 1.023 69 V CA -1.894 59.829 62.300 -0.963 0.000 0.808 69 V CB 0.860 31.707 31.823 -1.626 0.000 1.035 69 V HN 0.641 nan 8.190 nan 0.000 0.445 70 P HA 0.420 nan 4.420 nan 0.000 0.274 70 P C -1.024 175.975 177.300 -0.501 0.000 1.231 70 P CA 0.105 63.039 63.100 -0.276 0.000 0.790 70 P CB 0.781 32.469 31.700 -0.019 0.000 0.951 71 Y N -1.592 118.727 120.300 0.031 0.000 2.944 71 Y HA 0.374 4.923 4.550 -0.001 0.000 0.312 71 Y C 0.828 176.763 175.900 0.058 0.000 1.417 71 Y CA -0.957 57.178 58.100 0.058 0.000 1.105 71 Y CB 0.659 39.175 38.460 0.093 0.000 1.364 71 Y HN 0.012 nan 8.280 nan 0.000 0.540 72 T N 3.093 117.801 114.554 0.257 0.000 2.743 72 T HA 0.030 4.380 4.350 -0.000 0.000 0.290 72 T C -0.338 174.447 174.700 0.141 0.000 0.908 72 T CA -0.064 62.126 62.100 0.150 0.000 1.092 72 T CB -0.235 68.697 68.868 0.107 0.000 0.882 72 T HN 0.461 nan 8.240 nan 0.000 0.531 73 Q N 0.433 120.306 119.800 0.120 0.000 2.435 73 Q HA -0.167 4.173 4.340 -0.000 0.000 0.286 73 Q C 0.335 176.418 176.000 0.139 0.000 1.229 73 Q CA 1.239 57.108 55.803 0.111 0.000 0.884 73 Q CB -1.735 27.055 28.738 0.087 0.000 1.245 73 Q HN 0.995 nan 8.270 nan 0.000 0.488 74 G N -0.520 108.393 108.800 0.187 0.000 2.677 74 G HA2 0.727 4.687 3.960 -0.000 0.000 0.291 74 G HA3 0.727 4.687 3.960 -0.000 0.000 0.291 74 G C -1.023 174.038 174.900 0.269 0.000 1.435 74 G CA -0.148 45.098 45.100 0.243 0.000 0.826 74 G HN 0.174 nan 8.290 nan 0.000 0.491 75 K N -1.288 119.264 120.400 0.253 0.000 2.772 75 K HA 0.570 4.890 4.320 -0.000 0.000 0.292 75 K C -1.321 175.241 176.600 -0.062 0.000 1.049 75 K CA -1.045 55.239 56.287 -0.005 0.000 0.846 75 K CB 0.862 33.203 32.500 -0.266 0.000 1.514 75 K HN 1.151 nan 8.250 nan 0.000 0.373 76 W N 0.440 121.456 121.300 -0.472 0.000 3.032 76 W HA 0.830 5.489 4.660 -0.001 0.000 0.341 76 W C -1.525 174.636 176.519 -0.597 0.000 1.202 76 W CA -0.591 56.401 57.345 -0.588 0.000 1.132 76 W CB 1.541 30.438 29.460 -0.939 0.000 1.465 76 W HN 0.980 nan 8.180 nan 0.000 0.576 77 E N 0.968 121.117 120.200 -0.085 0.000 2.335 77 E HA 0.585 4.935 4.350 -0.000 0.000 0.280 77 E C -1.046 175.651 176.600 0.161 0.000 0.918 77 E CA -0.457 55.827 56.400 -0.194 0.000 0.765 77 E CB 2.021 31.543 29.700 -0.296 0.000 1.218 77 E HN 0.901 nan 8.360 nan 0.000 0.425 78 G N 2.246 111.151 108.800 0.174 0.000 2.606 78 G HA2 0.421 4.381 3.960 -0.000 0.000 0.300 78 G HA3 0.421 4.381 3.960 -0.000 0.000 0.300 78 G C -1.484 173.514 174.900 0.163 0.000 1.360 78 G CA -0.741 44.493 45.100 0.224 0.000 0.783 78 G HN 0.468 nan 8.290 nan 0.000 0.484 79 E N -0.182 120.109 120.200 0.152 0.000 2.187 79 E HA 0.494 4.843 4.350 -0.000 0.000 0.268 79 E C -0.616 176.085 176.600 0.168 0.000 0.896 79 E CA -0.554 55.927 56.400 0.135 0.000 0.766 79 E CB 2.650 32.418 29.700 0.113 0.000 1.142 79 E HN 0.274 nan 8.360 nan 0.000 0.408 80 L N 2.092 123.407 121.223 0.154 0.000 2.350 80 L HA 0.664 5.003 4.340 -0.000 0.000 0.275 80 L C 0.642 177.613 176.870 0.167 0.000 1.099 80 L CA -0.130 54.804 54.840 0.157 0.000 0.808 80 L CB 1.090 43.222 42.059 0.122 0.000 1.149 80 L HN 0.683 nan 8.230 nan 0.000 0.442 81 G N 0.372 109.280 108.800 0.180 0.000 2.663 81 G HA2 0.647 4.606 3.960 -0.000 0.000 0.299 81 G HA3 0.647 4.606 3.960 -0.000 0.000 0.299 81 G C -1.246 173.716 174.900 0.103 0.000 1.372 81 G CA -0.155 45.016 45.100 0.117 0.000 0.781 81 G HN 0.554 nan 8.290 nan 0.000 0.491 82 T N -2.148 112.417 114.554 0.017 0.000 2.901 82 T HA 0.780 5.130 4.350 -0.000 0.000 0.293 82 T C -1.474 173.293 174.700 0.112 0.000 1.084 82 T CA -0.633 61.514 62.100 0.079 0.000 1.008 82 T CB 2.918 71.805 68.868 0.032 0.000 1.170 82 T HN 0.643 nan 8.240 nan 0.000 0.509 83 D N -0.349 120.148 120.400 0.161 0.000 2.725 83 D HA 0.305 4.945 4.640 -0.000 0.000 0.292 83 D C -1.116 175.271 176.300 0.145 0.000 1.288 83 D CA -0.644 53.467 54.000 0.186 0.000 0.784 83 D CB 1.718 42.706 40.800 0.313 0.000 1.308 83 D HN 0.680 nan 8.370 nan 0.000 0.429 84 L N 1.183 122.482 121.223 0.127 0.000 2.319 84 L HA 0.483 4.823 4.340 -0.000 0.000 0.280 84 L C -0.211 176.721 176.870 0.104 0.000 1.099 84 L CA -0.535 54.362 54.840 0.095 0.000 0.828 84 L CB 1.136 43.238 42.059 0.072 0.000 1.150 84 L HN 0.080 nan 8.230 nan 0.000 0.442 85 V N 2.532 122.512 119.914 0.110 0.000 2.656 85 V HA 0.507 4.626 4.120 -0.000 0.000 0.307 85 V C -0.217 175.934 176.094 0.095 0.000 1.051 85 V CA -0.403 61.970 62.300 0.122 0.000 0.893 85 V CB 2.080 34.028 31.823 0.208 0.000 0.999 85 V HN 0.793 nan 8.190 nan 0.000 0.426 86 S N 3.284 119.015 115.700 0.051 0.000 2.632 86 S HA 0.775 5.245 4.470 -0.000 0.000 0.289 86 S C -0.984 173.616 174.600 -0.001 0.000 1.115 86 S CA -0.561 57.659 58.200 0.032 0.000 0.889 86 S CB 1.549 64.755 63.200 0.011 0.000 1.116 86 S HN 0.559 nan 8.310 nan 0.000 0.486 87 I N 3.568 124.140 120.570 0.003 0.000 2.464 87 I HA 0.296 4.465 4.170 -0.000 0.000 0.277 87 I C -1.963 174.125 176.117 -0.047 0.000 1.040 87 I CA -2.143 59.144 61.300 -0.022 0.000 1.153 87 I CB 1.752 39.759 38.000 0.012 0.000 1.274 87 I HN 0.420 nan 8.210 nan 0.000 0.469 88 P HA -0.196 nan 4.420 nan 0.000 0.216 88 P C 0.584 177.700 177.300 -0.306 0.000 1.154 88 P CA 1.621 64.564 63.100 -0.263 0.000 0.865 88 P CB 0.030 31.477 31.700 -0.422 0.000 0.789 89 H N -1.177 117.917 119.070 0.040 0.000 2.579 89 H HA 0.554 5.109 4.556 -0.001 0.000 0.289 89 H C 1.043 176.411 175.328 0.066 0.000 1.270 89 H CA 0.062 56.140 56.048 0.050 0.000 1.060 89 H CB -0.282 29.508 29.762 0.046 0.000 1.554 89 H HN 0.119 nan 8.280 nan 0.000 0.515 90 G N 0.717 109.595 108.800 0.131 0.000 3.058 90 G HA2 0.343 4.302 3.960 -0.000 0.000 0.282 90 G HA3 0.343 4.302 3.960 -0.000 0.000 0.282 90 G C -2.753 172.219 174.900 0.119 0.000 1.248 90 G CA -1.284 43.896 45.100 0.134 0.000 0.822 90 G HN -0.066 nan 8.290 nan 0.000 0.579 91 P HA 0.162 nan 4.420 nan 0.000 0.273 91 P C -0.675 176.657 177.300 0.054 0.000 1.250 91 P CA -0.222 62.937 63.100 0.098 0.000 0.793 91 P CB 0.895 32.651 31.700 0.093 0.000 1.011 92 N N -0.257 118.466 118.700 0.039 0.000 3.209 92 N HA 0.266 5.006 4.740 -0.000 0.000 0.309 92 N C -0.485 175.030 175.510 0.009 0.000 1.384 92 N CA -0.315 52.748 53.050 0.022 0.000 1.173 92 N CB -0.581 37.917 38.487 0.019 0.000 1.460 92 N HN 0.188 nan 8.380 nan 0.000 0.534 93 V N -2.844 117.071 119.914 0.002 0.000 3.141 93 V HA 0.749 4.869 4.120 -0.000 0.000 0.312 93 V C -0.080 176.006 176.094 -0.013 0.000 1.157 93 V CA -0.682 61.607 62.300 -0.018 0.000 1.041 93 V CB 1.993 33.789 31.823 -0.045 0.000 1.071 93 V HN -0.006 nan 8.190 nan 0.000 0.441 94 T N 1.626 116.165 114.554 -0.024 0.000 2.916 94 T HA 0.742 5.092 4.350 -0.000 0.000 0.298 94 T C -0.700 173.979 174.700 -0.034 0.000 1.031 94 T CA -0.251 61.843 62.100 -0.010 0.000 0.993 94 T CB 1.488 70.357 68.868 0.001 0.000 1.045 94 T HN 1.691 nan 8.240 nan 0.000 0.454 95 V N 1.297 121.195 119.914 -0.025 0.000 2.876 95 V HA 0.757 4.876 4.120 -0.000 0.000 0.312 95 V C -0.529 175.559 176.094 -0.009 0.000 1.085 95 V CA -1.474 60.785 62.300 -0.067 0.000 0.945 95 V CB 1.985 33.693 31.823 -0.193 0.000 1.017 95 V HN 0.866 nan 8.190 nan 0.000 0.428 96 R N 2.968 123.457 120.500 -0.017 0.000 2.216 96 R HA 0.768 5.108 4.340 -0.000 0.000 0.332 96 R C -0.172 176.148 176.300 0.032 0.000 1.056 96 R CA 0.455 56.569 56.100 0.023 0.000 0.901 96 R CB 0.649 30.955 30.300 0.010 0.000 1.039 96 R HN 1.258 nan 8.270 nan 0.000 0.456 97 A N 4.308 127.194 122.820 0.111 0.000 2.380 97 A HA 0.413 4.733 4.320 -0.000 0.000 0.315 97 A C -0.839 176.869 177.584 0.208 0.000 1.101 97 A CA -1.067 51.073 52.037 0.172 0.000 0.771 97 A CB 1.102 20.307 19.000 0.341 0.000 1.287 97 A HN 0.803 nan 8.150 nan 0.000 0.436 98 N N 0.634 119.458 118.700 0.207 0.000 2.458 98 N HA 0.270 5.010 4.740 -0.000 0.000 0.258 98 N C -0.778 174.903 175.510 0.285 0.000 1.219 98 N CA 0.794 53.969 53.050 0.208 0.000 0.902 98 N CB 0.431 39.025 38.487 0.178 0.000 1.076 98 N HN 0.511 nan 8.380 nan 0.000 0.455 99 I N 0.710 121.392 120.570 0.187 0.000 2.499 99 I HA 0.303 4.472 4.170 -0.000 0.000 0.288 99 I C -0.237 175.914 176.117 0.057 0.000 1.048 99 I CA -1.092 60.221 61.300 0.023 0.000 1.062 99 I CB 1.947 39.912 38.000 -0.057 0.000 1.238 99 I HN 0.344 nan 8.210 nan 0.000 0.426 100 A N 5.012 127.816 122.820 -0.026 0.000 2.343 100 A HA 0.704 5.023 4.320 -0.000 0.000 0.305 100 A C 0.425 177.998 177.584 -0.018 0.000 1.308 100 A CA -0.396 51.676 52.037 0.059 0.000 0.949 100 A CB 0.246 19.349 19.000 0.172 0.000 1.148 100 A HN 0.827 nan 8.150 nan 0.000 0.545 101 A N 4.210 127.093 122.820 0.106 0.000 2.410 101 A HA 0.492 4.812 4.320 -0.000 0.000 0.292 101 A C 0.198 177.829 177.584 0.079 0.000 1.232 101 A CA -0.225 51.880 52.037 0.112 0.000 0.893 101 A CB -0.478 18.593 19.000 0.118 0.000 1.131 101 A HN 0.761 nan 8.150 nan 0.000 0.530 102 I N 3.668 124.257 120.570 0.031 0.000 2.436 102 I HA 0.075 4.245 4.170 -0.000 0.000 0.289 102 I C 1.411 177.582 176.117 0.089 0.000 1.083 102 I CA 0.246 61.581 61.300 0.059 0.000 1.372 102 I CB 0.974 38.958 38.000 -0.027 0.000 1.408 102 I HN 0.830 nan 8.210 nan 0.000 0.516 103 T N 0.956 115.562 114.554 0.086 0.000 2.971 103 T HA 0.212 4.561 4.350 -0.000 0.000 0.252 103 T C 0.345 175.075 174.700 0.051 0.000 1.022 103 T CA -0.197 61.931 62.100 0.046 0.000 0.980 103 T CB 0.469 69.357 68.868 0.033 0.000 1.044 103 T HN 0.644 nan 8.240 nan 0.000 0.501 104 E N 0.819 121.059 120.200 0.066 0.000 2.354 104 E HA 0.510 4.860 4.350 -0.000 0.000 0.283 104 E C -1.571 175.054 176.600 0.040 0.000 0.938 104 E CA -0.587 55.847 56.400 0.056 0.000 0.777 104 E CB 1.946 31.663 29.700 0.028 0.000 1.222 104 E HN 0.332 nan 8.360 nan 0.000 0.423 105 S N 2.473 118.214 115.700 0.069 0.000 2.638 105 S HA 0.668 5.138 4.470 -0.000 0.000 0.274 105 S C -1.466 173.185 174.600 0.086 0.000 1.157 105 S CA -0.964 57.259 58.200 0.039 0.000 0.826 105 S CB 1.961 65.161 63.200 0.001 0.000 1.139 105 S HN 0.507 nan 8.310 nan 0.000 0.474 106 D N -0.247 120.217 120.400 0.107 0.000 2.970 106 D HA 0.405 5.044 4.640 -0.000 0.000 0.230 106 D C -1.060 175.357 176.300 0.194 0.000 1.276 106 D CA -0.424 53.658 54.000 0.138 0.000 0.910 106 D CB 1.090 41.953 40.800 0.106 0.000 1.590 106 D HN 0.728 nan 8.370 nan 0.000 0.551 107 K N 2.145 122.662 120.400 0.196 0.000 3.012 107 K HA -0.251 4.069 4.320 -0.000 0.000 0.259 107 K C -0.075 176.648 176.600 0.204 0.000 0.989 107 K CA 0.774 57.176 56.287 0.191 0.000 0.728 107 K CB -1.122 31.471 32.500 0.154 0.000 1.260 107 K HN 0.475 nan 8.250 nan 0.000 0.480 108 F N -0.085 119.869 119.950 0.005 0.000 2.482 108 F HA 0.288 4.815 4.527 -0.001 0.000 0.278 108 F C 0.542 176.279 175.800 -0.104 0.000 0.969 108 F CA -0.095 57.846 58.000 -0.098 0.000 1.223 108 F CB 0.368 39.226 39.000 -0.237 0.000 1.140 108 F HN -0.098 nan 8.300 nan 0.000 0.672 109 F N 2.029 121.961 119.950 -0.031 0.000 2.410 109 F HA 0.325 4.852 4.527 -0.000 0.000 0.334 109 F C 0.186 175.908 175.800 -0.131 0.000 1.134 109 F CA -0.545 57.266 58.000 -0.316 0.000 1.227 109 F CB 0.193 39.012 39.000 -0.302 0.000 1.194 109 F HN -0.242 nan 8.300 nan 0.000 0.571 110 I N 2.342 122.811 120.570 -0.168 0.000 2.362 110 I HA 0.155 4.324 4.170 -0.000 0.000 0.289 110 I C -0.203 175.697 176.117 -0.362 0.000 0.994 110 I CA -0.928 60.258 61.300 -0.190 0.000 1.158 110 I CB 1.254 39.140 38.000 -0.191 0.000 1.315 110 I HN 0.438 nan 8.210 nan 0.000 0.451 111 N N 4.862 123.130 118.700 -0.720 0.000 2.427 111 N HA 0.195 4.934 4.740 -0.000 0.000 0.269 111 N C 0.737 175.928 175.510 -0.531 0.000 1.235 111 N CA 1.353 53.698 53.050 -1.175 0.000 0.934 111 N CB 0.534 38.100 38.487 -1.535 0.000 1.121 111 N HN 0.889 nan 8.380 nan 0.000 0.480 112 G N 1.402 109.979 108.800 -0.372 0.000 2.184 112 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.206 112 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.206 112 G C 0.144 174.971 174.900 -0.122 0.000 0.995 112 G CA 0.225 45.205 45.100 -0.200 0.000 0.651 112 G HN 0.931 nan 8.290 nan 0.000 0.511 113 S N -0.807 114.779 115.700 -0.191 0.000 2.693 113 S HA 0.592 5.062 4.470 -0.000 0.000 0.276 113 S C 0.602 175.110 174.600 -0.153 0.000 1.192 113 S CA 0.169 58.253 58.200 -0.194 0.000 0.994 113 S CB 1.772 64.720 63.200 -0.420 0.000 1.012 113 S HN 0.352 nan 8.310 nan 0.000 0.550 114 N N 0.489 119.062 118.700 -0.212 0.000 2.282 114 N HA 0.160 4.899 4.740 -0.000 0.000 0.240 114 N C -0.616 174.571 175.510 -0.538 0.000 1.182 114 N CA -0.532 52.290 53.050 -0.380 0.000 0.874 114 N CB 0.337 38.618 38.487 -0.344 0.000 1.126 114 N HN 0.816 nan 8.380 nan 0.000 0.516 115 W N 0.087 121.138 121.300 -0.414 0.000 2.719 115 W HA 0.518 5.178 4.660 -0.000 0.000 0.352 115 W C -0.733 175.715 176.519 -0.118 0.000 1.085 115 W CA -0.619 56.510 57.345 -0.359 0.000 1.187 115 W CB 0.736 30.013 29.460 -0.305 0.000 1.417 115 W HN -0.123 nan 8.180 nan 0.000 0.557 116 E N 1.048 121.407 120.200 0.265 0.000 2.676 116 E HA 0.348 4.698 4.350 -0.000 0.000 0.225 116 E C 0.418 177.261 176.600 0.405 0.000 0.944 116 E CA -0.014 56.463 56.400 0.127 0.000 1.156 116 E CB 1.512 31.219 29.700 0.011 0.000 1.117 116 E HN 0.668 nan 8.360 nan 0.000 0.523 117 G N 0.213 109.360 108.800 0.579 0.000 2.606 117 G HA2 0.606 4.566 3.960 -0.000 0.000 0.300 117 G HA3 0.606 4.566 3.960 -0.000 0.000 0.300 117 G C -1.822 173.214 174.900 0.227 0.000 1.360 117 G CA -0.679 44.657 45.100 0.395 0.000 0.783 117 G HN 0.052 nan 8.290 nan 0.000 0.484 118 I N -0.266 120.360 120.570 0.093 0.000 2.619 118 I HA 0.633 4.802 4.170 -0.000 0.000 0.292 118 I C -1.658 174.520 176.117 0.102 0.000 1.100 118 I CA -1.165 60.128 61.300 -0.012 0.000 1.043 118 I CB 2.057 40.067 38.000 0.018 0.000 1.239 118 I HN 0.471 nan 8.210 nan 0.000 0.420 119 L N 8.006 129.235 121.223 0.011 0.000 2.297 119 L HA 0.615 4.955 4.340 -0.000 0.000 0.277 119 L C 0.087 176.921 176.870 -0.061 0.000 1.040 119 L CA -0.064 54.757 54.840 -0.032 0.000 0.867 119 L CB 0.872 42.771 42.059 -0.266 0.000 1.244 119 L HN 0.636 nan 8.230 nan 0.000 0.433 120 G N 5.129 113.948 108.800 0.032 0.000 2.356 120 G HA2 0.349 4.309 3.960 -0.000 0.000 0.273 120 G HA3 0.349 4.309 3.960 -0.000 0.000 0.273 120 G C 0.456 175.346 174.900 -0.017 0.000 1.213 120 G CA -0.349 44.764 45.100 0.023 0.000 0.955 120 G HN 0.742 nan 8.290 nan 0.000 0.454 121 L N 1.972 123.144 121.223 -0.084 0.000 2.640 121 L HA 0.264 4.604 4.340 -0.000 0.000 0.230 121 L C 1.902 178.746 176.870 -0.044 0.000 1.123 121 L CA -0.120 54.635 54.840 -0.141 0.000 0.900 121 L CB -0.004 41.775 42.059 -0.466 0.000 1.146 121 L HN 0.595 nan 8.230 nan 0.000 0.484 122 A N -0.732 122.028 122.820 -0.101 0.000 2.296 122 A HA 0.401 4.721 4.320 -0.000 0.000 0.276 122 A C -0.679 176.671 177.584 -0.391 0.000 1.356 122 A CA -0.027 51.745 52.037 -0.441 0.000 0.825 122 A CB 0.034 18.817 19.000 -0.361 0.000 1.308 122 A HN 0.089 nan 8.150 nan 0.000 0.515 123 Y N -2.121 118.070 120.300 -0.182 0.000 2.432 123 Y HA 0.465 5.014 4.550 -0.000 0.000 0.322 123 Y C 1.677 177.573 175.900 -0.006 0.000 1.246 123 Y CA 0.087 58.160 58.100 -0.045 0.000 1.268 123 Y CB 0.919 39.364 38.460 -0.025 0.000 1.276 123 Y HN 0.690 nan 8.280 nan 0.000 0.499 124 A N 0.334 123.286 122.820 0.220 0.000 1.940 124 A HA -0.292 4.027 4.320 -0.000 0.000 0.221 124 A C 1.970 179.624 177.584 0.116 0.000 1.190 124 A CA 2.300 54.421 52.037 0.139 0.000 0.647 124 A CB -0.792 18.284 19.000 0.125 0.000 0.821 124 A HN 0.963 nan 8.150 nan 0.000 0.457 125 E N -0.524 119.762 120.200 0.143 0.000 2.187 125 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 125 E C 1.519 178.195 176.600 0.127 0.000 1.004 125 E CA 1.550 58.035 56.400 0.141 0.000 0.813 125 E CB -0.250 29.572 29.700 0.204 0.000 0.736 125 E HN 0.907 nan 8.360 nan 0.000 0.468 126 I N -3.219 117.388 120.570 0.062 0.000 3.941 126 I HA 0.364 4.534 4.170 -0.000 0.000 0.335 126 I C 0.539 176.642 176.117 -0.022 0.000 1.402 126 I CA -0.590 60.690 61.300 -0.034 0.000 1.112 126 I CB 0.340 38.143 38.000 -0.327 0.000 1.043 126 I HN -0.186 nan 8.210 nan 0.000 0.395 127 A N 1.768 124.605 122.820 0.029 0.000 2.425 127 A HA 0.539 4.859 4.320 -0.000 0.000 0.242 127 A C 0.053 177.662 177.584 0.042 0.000 1.077 127 A CA -0.037 52.032 52.037 0.053 0.000 0.781 127 A CB 0.320 19.367 19.000 0.077 0.000 1.020 127 A HN 0.582 nan 8.150 nan 0.000 0.494 128 R N 1.126 121.656 120.500 0.049 0.000 2.670 128 R HA 0.449 4.789 4.340 -0.000 0.000 0.289 128 R C -1.964 174.357 176.300 0.035 0.000 0.965 128 R CA -1.594 54.513 56.100 0.011 0.000 0.899 128 R CB 1.969 32.232 30.300 -0.062 0.000 1.173 128 R HN 0.559 nan 8.270 nan 0.000 0.456 129 P HA -0.015 nan 4.420 nan 0.000 0.235 129 P C -0.908 176.398 177.300 0.009 0.000 1.177 129 P CA 0.869 63.966 63.100 -0.005 0.000 0.785 129 P CB 0.328 32.027 31.700 -0.003 0.000 0.885 130 D N -1.797 118.619 120.400 0.026 0.000 2.615 130 D HA 0.105 4.744 4.640 -0.000 0.000 0.267 130 D C -0.130 176.197 176.300 0.045 0.000 1.236 130 D CA -0.688 53.331 54.000 0.032 0.000 0.839 130 D CB -0.097 40.718 40.800 0.025 0.000 1.380 130 D HN -0.314 nan 8.370 nan 0.000 0.433 131 D N -0.809 119.619 120.400 0.048 0.000 2.378 131 D HA -0.099 4.541 4.640 -0.000 0.000 0.227 131 D C 1.257 177.591 176.300 0.056 0.000 1.012 131 D CA 0.813 54.848 54.000 0.058 0.000 0.905 131 D CB -0.261 40.575 40.800 0.060 0.000 0.895 131 D HN 0.281 nan 8.370 nan 0.000 0.532 132 S N -0.644 115.084 115.700 0.047 0.000 2.496 132 S HA -0.013 4.457 4.470 -0.000 0.000 0.224 132 S C 0.802 175.434 174.600 0.053 0.000 0.996 132 S CA -0.580 57.647 58.200 0.045 0.000 0.927 132 S CB -0.481 62.739 63.200 0.035 0.000 0.774 132 S HN 0.259 nan 8.310 nan 0.000 0.524 133 L N 3.243 124.503 121.223 0.063 0.000 2.342 133 L HA 0.348 4.688 4.340 -0.000 0.000 0.285 133 L C 0.180 177.104 176.870 0.090 0.000 1.095 133 L CA -0.087 54.800 54.840 0.078 0.000 0.843 133 L CB 0.261 42.374 42.059 0.090 0.000 1.201 133 L HN 0.274 nan 8.230 nan 0.000 0.445 134 E N 7.033 127.283 120.200 0.083 0.000 2.328 134 E HA 0.156 4.506 4.350 -0.000 0.000 0.265 134 E C -2.170 174.495 176.600 0.108 0.000 1.057 134 E CA -1.620 54.830 56.400 0.083 0.000 0.916 134 E CB 0.594 30.328 29.700 0.056 0.000 0.993 134 E HN 0.445 nan 8.360 nan 0.000 0.446 135 P HA -0.068 nan 4.420 nan 0.000 0.270 135 P C 0.061 177.455 177.300 0.157 0.000 1.223 135 P CA -0.116 63.078 63.100 0.156 0.000 0.785 135 P CB 0.364 32.148 31.700 0.140 0.000 0.923 136 F N 1.780 121.751 119.950 0.034 0.000 2.087 136 F HA -0.256 4.271 4.527 -0.001 0.000 0.299 136 F C 1.928 177.696 175.800 -0.055 0.000 1.100 136 F CA 1.668 59.637 58.000 -0.052 0.000 1.226 136 F CB -0.706 38.184 39.000 -0.183 0.000 0.983 136 F HN 0.224 nan 8.300 nan 0.000 0.479 137 F N 1.105 121.015 119.950 -0.066 0.000 2.206 137 F HA -0.110 4.416 4.527 -0.000 0.000 0.298 137 F C 2.025 177.739 175.800 -0.143 0.000 1.090 137 F CA 1.771 59.676 58.000 -0.158 0.000 1.323 137 F CB -0.555 38.436 39.000 -0.015 0.000 1.028 137 F HN -0.036 nan 8.300 nan 0.000 0.492 138 D N -0.606 119.839 120.400 0.075 0.000 2.123 138 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 138 D C 2.383 178.616 176.300 -0.112 0.000 0.992 138 D CA 1.755 55.776 54.000 0.034 0.000 0.833 138 D CB -0.599 40.258 40.800 0.094 0.000 0.954 138 D HN 0.149 nan 8.370 nan 0.000 0.455 139 S N 0.218 115.807 115.700 -0.184 0.000 2.382 139 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 139 S C 1.763 176.139 174.600 -0.375 0.000 1.027 139 S CA 0.318 58.376 58.200 -0.237 0.000 0.991 139 S CB -0.265 62.807 63.200 -0.214 0.000 0.823 139 S HN 0.169 nan 8.310 nan 0.000 0.469 140 L N 1.775 122.617 121.223 -0.634 0.000 2.046 140 L HA 0.019 4.358 4.340 -0.000 0.000 0.208 140 L C 2.152 178.734 176.870 -0.480 0.000 1.077 140 L CA 1.617 56.029 54.840 -0.713 0.000 0.747 140 L CB -0.696 40.692 42.059 -1.118 0.000 0.896 140 L HN 0.138 nan 8.230 nan 0.000 0.432 141 V N -0.596 119.059 119.914 -0.431 0.000 2.407 141 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 141 V C 2.594 178.605 176.094 -0.139 0.000 1.041 141 V CA 1.699 63.856 62.300 -0.239 0.000 1.040 141 V CB -0.410 31.343 31.823 -0.117 0.000 0.671 141 V HN 0.460 nan 8.190 nan 0.000 0.455 142 K N -0.258 120.063 120.400 -0.132 0.000 2.148 142 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 142 K C 1.998 178.528 176.600 -0.117 0.000 1.050 142 K CA 1.393 57.626 56.287 -0.090 0.000 0.942 142 K CB 0.038 32.497 32.500 -0.068 0.000 0.724 142 K HN 0.518 nan 8.250 nan 0.000 0.446 143 Q N -0.395 119.307 119.800 -0.163 0.000 2.319 143 Q HA 0.039 4.378 4.340 -0.000 0.000 0.209 143 Q C 0.127 176.002 176.000 -0.208 0.000 0.884 143 Q CA 0.430 56.134 55.803 -0.164 0.000 0.938 143 Q CB 1.315 29.962 28.738 -0.153 0.000 1.098 143 Q HN 0.306 nan 8.270 nan 0.000 0.517 144 T N -3.641 110.775 114.554 -0.230 0.000 2.742 144 T HA 0.266 4.616 4.350 -0.000 0.000 0.282 144 T C 0.069 174.610 174.700 -0.265 0.000 1.025 144 T CA -0.821 61.120 62.100 -0.264 0.000 1.020 144 T CB 1.093 69.853 68.868 -0.179 0.000 1.317 144 T HN -0.000 nan 8.240 nan 0.000 0.538 145 H N -0.233 118.816 119.070 -0.035 0.000 2.568 145 H HA 0.407 4.962 4.556 -0.001 0.000 0.302 145 H C 0.094 175.424 175.328 0.003 0.000 1.065 145 H CA -0.228 55.813 56.048 -0.012 0.000 1.140 145 H CB -0.447 29.314 29.762 -0.002 0.000 1.474 145 H HN 0.272 nan 8.280 nan 0.000 0.545 146 V N 3.733 123.685 119.914 0.063 0.000 2.479 146 V HA 0.065 4.184 4.120 -0.000 0.000 0.281 146 V C -1.763 174.384 176.094 0.089 0.000 1.031 146 V CA -1.265 61.073 62.300 0.062 0.000 1.038 146 V CB 0.893 32.695 31.823 -0.035 0.000 0.981 146 V HN 0.169 nan 8.190 nan 0.000 0.478 147 P HA 0.037 nan 4.420 nan 0.000 0.266 147 P C -0.001 177.432 177.300 0.221 0.000 1.195 147 P CA -0.178 63.019 63.100 0.162 0.000 0.768 147 P CB 0.293 32.094 31.700 0.169 0.000 0.838 148 N N 3.248 122.082 118.700 0.222 0.000 3.127 148 N HA 0.115 4.854 4.740 -0.000 0.000 0.317 148 N C -0.654 175.048 175.510 0.320 0.000 1.242 148 N CA 0.120 53.373 53.050 0.338 0.000 1.203 148 N CB -1.245 37.395 38.487 0.254 0.000 1.462 148 N HN 0.341 nan 8.380 nan 0.000 0.546 149 L N -1.613 119.818 121.223 0.346 0.000 2.671 149 L HA 0.789 5.129 4.340 -0.000 0.000 0.259 149 L C -1.473 175.517 176.870 0.200 0.000 1.021 149 L CA -1.224 53.700 54.840 0.140 0.000 0.871 149 L CB 1.470 43.540 42.059 0.019 0.000 1.472 149 L HN -0.023 nan 8.230 nan 0.000 0.410 150 F N -0.418 119.460 119.950 -0.120 0.000 2.662 150 F HA 0.948 5.474 4.527 -0.000 0.000 0.312 150 F C -0.890 174.821 175.800 -0.148 0.000 1.113 150 F CA -0.321 57.594 58.000 -0.141 0.000 0.951 150 F CB 1.624 40.465 39.000 -0.266 0.000 1.344 150 F HN 0.763 nan 8.300 nan 0.000 0.462 151 S N 1.526 117.197 115.700 -0.049 0.000 2.564 151 S HA 0.860 5.329 4.470 -0.000 0.000 0.274 151 S C -1.686 172.884 174.600 -0.051 0.000 1.124 151 S CA -0.876 57.175 58.200 -0.248 0.000 0.869 151 S CB 1.953 64.812 63.200 -0.568 0.000 1.105 151 S HN 0.889 nan 8.310 nan 0.000 0.472 152 L N 1.648 122.805 121.223 -0.110 0.000 2.409 152 L HA 0.546 4.885 4.340 -0.000 0.000 0.272 152 L C -0.518 176.371 176.870 0.033 0.000 0.980 152 L CA -0.391 54.451 54.840 0.004 0.000 0.826 152 L CB 2.110 44.188 42.059 0.031 0.000 1.268 152 L HN 0.799 nan 8.230 nan 0.000 0.407 153 Q N 4.981 124.858 119.800 0.128 0.000 2.431 153 Q HA 0.469 4.809 4.340 -0.000 0.000 0.249 153 Q C -1.526 174.448 176.000 -0.042 0.000 1.025 153 Q CA -0.572 55.312 55.803 0.135 0.000 0.835 153 Q CB 1.061 29.913 28.738 0.191 0.000 1.207 153 Q HN 0.620 nan 8.270 nan 0.000 0.490 154 L N 3.979 125.118 121.223 -0.141 0.000 2.265 154 L HA 0.304 4.643 4.340 -0.000 0.000 0.288 154 L C 0.390 177.217 176.870 -0.073 0.000 1.058 154 L CA -0.716 53.908 54.840 -0.360 0.000 0.809 154 L CB 0.827 42.513 42.059 -0.622 0.000 1.179 154 L HN 0.815 nan 8.230 nan 0.000 0.429 155 c N 0.980 119.619 118.600 0.066 0.000 3.370 155 c HA 0.376 4.946 4.570 -0.000 0.000 0.266 155 c C 1.433 175.626 174.090 0.172 0.000 1.700 155 c CA 0.453 56.849 56.329 0.112 0.000 1.602 155 c CB -0.474 42.086 42.510 0.083 0.000 1.778 155 c HN 1.098 nan 8.230 nan 0.000 0.728 156 G N 1.054 109.976 108.800 0.202 0.000 2.341 156 G HA2 0.352 4.312 3.960 -0.000 0.000 0.278 156 G HA3 0.352 4.312 3.960 -0.000 0.000 0.278 156 G C 0.258 175.184 174.900 0.044 0.000 1.111 156 G CA 0.293 45.456 45.100 0.104 0.000 0.982 156 G HN 2.063 nan 8.290 nan 0.000 0.502 169 S N -0.514 115.165 115.700 -0.035 0.000 2.564 169 S HA 0.517 4.987 4.470 -0.000 0.000 0.278 169 S C 0.257 174.816 174.600 -0.069 0.000 1.333 169 S CA 0.263 58.433 58.200 -0.050 0.000 1.048 169 S CB -0.035 63.145 63.200 -0.033 0.000 0.900 169 S HN 2.092 nan 8.310 nan 0.000 0.505 170 V N 2.012 121.851 119.914 -0.125 0.000 3.103 170 V HA 1.072 5.192 4.120 -0.000 0.000 0.318 170 V C 0.442 176.483 176.094 -0.088 0.000 1.114 170 V CA -0.177 62.050 62.300 -0.120 0.000 1.020 170 V CB 1.270 32.917 31.823 -0.293 0.000 1.085 170 V HN 1.082 nan 8.190 nan 0.000 0.446 171 G N -1.127 107.708 108.800 0.058 0.000 2.708 171 G HA2 0.933 4.893 3.960 -0.000 0.000 0.289 171 G HA3 0.933 4.893 3.960 -0.000 0.000 0.289 171 G C -0.464 174.556 174.900 0.201 0.000 1.416 171 G CA -0.196 44.955 45.100 0.086 0.000 0.829 171 G HN 1.770 nan 8.290 nan 0.000 0.480 172 G N -1.405 107.458 108.800 0.104 0.000 2.335 172 G HA2 0.592 4.552 3.960 -0.000 0.000 0.291 172 G HA3 0.592 4.552 3.960 -0.000 0.000 0.291 172 G C -1.381 173.532 174.900 0.021 0.000 1.261 172 G CA 0.187 45.314 45.100 0.045 0.000 0.871 172 G HN 1.315 nan 8.290 nan 0.000 0.491 173 S N -0.322 115.385 115.700 0.012 0.000 2.548 173 S HA 0.647 5.117 4.470 -0.000 0.000 0.276 173 S C -0.650 173.974 174.600 0.040 0.000 1.129 173 S CA -0.475 57.746 58.200 0.036 0.000 0.931 173 S CB 1.702 64.936 63.200 0.057 0.000 1.068 173 S HN 0.790 nan 8.310 nan 0.000 0.480 174 M N 4.616 124.241 119.600 0.042 0.000 2.043 174 M HA 0.476 4.955 4.480 -0.000 0.000 0.322 174 M C -1.687 174.659 176.300 0.077 0.000 0.962 174 M CA -0.707 54.622 55.300 0.049 0.000 0.927 174 M CB 0.189 32.790 32.600 0.002 0.000 1.466 174 M HN 0.453 nan 8.290 nan 0.000 0.412 175 I N 6.621 127.235 120.570 0.074 0.000 2.301 175 I HA 0.279 4.448 4.170 -0.000 0.000 0.292 175 I C -0.020 176.125 176.117 0.047 0.000 1.046 175 I CA -0.365 60.940 61.300 0.009 0.000 1.282 175 I CB 0.140 38.056 38.000 -0.141 0.000 1.409 175 I HN 0.640 nan 8.210 nan 0.000 0.484 176 I N 5.325 125.975 120.570 0.133 0.000 2.315 176 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 176 I C 1.250 177.522 176.117 0.258 0.000 1.006 176 I CA 0.072 61.528 61.300 0.259 0.000 1.265 176 I CB 1.088 39.246 38.000 0.264 0.000 1.387 176 I HN 0.874 nan 8.210 nan 0.000 0.475 177 G N 4.524 113.508 108.800 0.306 0.000 2.176 177 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.253 177 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.253 177 G C 0.359 175.364 174.900 0.176 0.000 0.979 177 G CA -0.017 45.248 45.100 0.275 0.000 0.641 177 G HN 1.147 nan 8.290 nan 0.000 0.530 178 G N -1.283 107.455 108.800 -0.102 0.000 2.554 178 G HA2 0.640 4.600 3.960 -0.000 0.000 0.306 178 G HA3 0.640 4.600 3.960 -0.000 0.000 0.306 178 G C -1.420 173.208 174.900 -0.453 0.000 1.320 178 G CA -0.462 44.456 45.100 -0.303 0.000 0.800 178 G HN 0.733 nan 8.290 nan 0.000 0.481 179 I N 0.753 121.094 120.570 -0.380 0.000 2.474 179 I HA 0.354 4.524 4.170 -0.000 0.000 0.294 179 I C -1.343 174.565 176.117 -0.349 0.000 1.005 179 I CA -0.680 60.482 61.300 -0.231 0.000 1.113 179 I CB 2.283 40.227 38.000 -0.093 0.000 1.289 179 I HN 0.319 nan 8.210 nan 0.000 0.436 180 D N 4.958 125.235 120.400 -0.205 0.000 2.441 180 D HA 0.206 4.845 4.640 -0.000 0.000 0.231 180 D C 0.889 177.042 176.300 -0.247 0.000 1.073 180 D CA -0.274 53.624 54.000 -0.169 0.000 0.850 180 D CB 0.764 41.534 40.800 -0.049 0.000 1.062 180 D HN 0.455 nan 8.370 nan 0.000 0.524 181 H N 1.692 120.777 119.070 0.024 0.000 2.545 181 H HA -0.077 4.478 4.556 -0.001 0.000 0.282 181 H C 1.768 176.885 175.328 -0.351 0.000 1.020 181 H CA 1.045 56.969 56.048 -0.207 0.000 1.243 181 H CB 0.140 29.813 29.762 -0.149 0.000 1.377 181 H HN 0.400 nan 8.280 nan 0.000 0.581 182 S N 0.661 116.289 115.700 -0.119 0.000 2.481 182 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 182 S C 1.956 176.451 174.600 -0.175 0.000 0.996 182 S CA 0.297 58.422 58.200 -0.124 0.000 0.942 182 S CB -0.496 62.672 63.200 -0.054 0.000 0.768 182 S HN 0.300 nan 8.310 nan 0.000 0.520 183 L N 0.368 121.425 121.223 -0.277 0.000 2.554 183 L HA 0.285 4.625 4.340 -0.000 0.000 0.226 183 L C 0.528 177.244 176.870 -0.256 0.000 1.137 183 L CA -0.063 54.569 54.840 -0.346 0.000 0.863 183 L CB -0.493 41.174 42.059 -0.653 0.000 0.985 183 L HN 0.594 nan 8.230 nan 0.000 0.451 184 Y N -2.398 117.715 120.300 -0.312 0.000 2.625 184 Y HA 0.656 5.205 4.550 -0.001 0.000 0.338 184 Y C -0.363 175.525 175.900 -0.020 0.000 1.123 184 Y CA -1.388 56.640 58.100 -0.122 0.000 1.046 184 Y CB 1.090 39.513 38.460 -0.062 0.000 1.299 184 Y HN -0.115 nan 8.280 nan 0.000 0.464 185 T N -0.639 113.990 114.554 0.125 0.000 2.908 185 T HA 0.762 5.112 4.350 -0.000 0.000 0.290 185 T C 0.444 175.269 174.700 0.207 0.000 1.034 185 T CA -0.139 61.995 62.100 0.058 0.000 1.010 185 T CB 1.043 69.941 68.868 0.050 0.000 1.068 185 T HN 2.253 nan 8.240 nan 0.000 0.481 186 G N 1.414 110.293 108.800 0.131 0.000 2.539 186 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.256 186 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.256 186 G C -0.016 175.041 174.900 0.262 0.000 1.233 186 G CA -0.042 45.160 45.100 0.170 0.000 0.936 186 G HN 1.461 nan 8.290 nan 0.000 0.571 187 S N -1.139 114.704 115.700 0.237 0.000 2.578 187 S HA 0.709 5.179 4.470 -0.000 0.000 0.301 187 S C 0.282 174.906 174.600 0.040 0.000 1.091 187 S CA -0.607 57.676 58.200 0.139 0.000 1.032 187 S CB 0.961 64.141 63.200 -0.034 0.000 1.064 187 S HN 0.757 nan 8.310 nan 0.000 0.508 188 L N 3.411 124.523 121.223 -0.185 0.000 2.367 188 L HA 0.332 4.672 4.340 -0.000 0.000 0.275 188 L C -0.961 175.515 176.870 -0.658 0.000 1.129 188 L CA -0.175 54.387 54.840 -0.464 0.000 0.839 188 L CB 0.472 42.142 42.059 -0.649 0.000 1.133 188 L HN 0.674 nan 8.230 nan 0.000 0.453 189 W N 2.675 123.553 121.300 -0.703 0.000 2.666 189 W HA 0.467 5.126 4.660 -0.001 0.000 0.334 189 W C -0.727 175.160 176.519 -1.052 0.000 1.051 189 W CA -0.246 56.535 57.345 -0.939 0.000 1.224 189 W CB 1.120 29.755 29.460 -1.374 0.000 1.405 189 W HN 0.182 nan 8.180 nan 0.000 0.513 190 Y N 1.256 121.329 120.300 -0.379 0.000 2.377 190 Y HA 0.539 5.088 4.550 -0.001 0.000 0.339 190 Y C 0.431 176.474 175.900 0.239 0.000 1.011 190 Y CA -0.902 57.151 58.100 -0.078 0.000 1.093 190 Y CB 2.276 40.684 38.460 -0.087 0.000 1.201 190 Y HN 0.145 nan 8.280 nan 0.000 0.455 191 T N 4.943 119.817 114.554 0.532 0.000 2.841 191 T HA 0.506 4.855 4.350 -0.000 0.000 0.283 191 T C -2.884 171.995 174.700 0.297 0.000 1.000 191 T CA -2.580 59.809 62.100 0.480 0.000 0.977 191 T CB 1.007 70.137 68.868 0.437 0.000 0.979 191 T HN 0.232 nan 8.240 nan 0.000 0.446 192 P HA 0.280 nan 4.420 nan 0.000 0.271 192 P C -0.462 176.948 177.300 0.183 0.000 1.216 192 P CA -0.241 62.962 63.100 0.172 0.000 0.776 192 P CB 0.284 32.066 31.700 0.137 0.000 0.881 193 I N 3.452 124.132 120.570 0.184 0.000 2.421 193 I HA 0.113 4.282 4.170 -0.000 0.000 0.291 193 I C 2.003 178.229 176.117 0.182 0.000 1.089 193 I CA 0.065 61.501 61.300 0.228 0.000 1.354 193 I CB 0.308 38.479 38.000 0.285 0.000 1.413 193 I HN 0.439 nan 8.210 nan 0.000 0.513 194 R N 5.822 126.440 120.500 0.196 0.000 2.096 194 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 194 R C 0.736 177.115 176.300 0.131 0.000 1.127 194 R CA 1.211 57.406 56.100 0.158 0.000 0.968 194 R CB 0.284 30.692 30.300 0.179 0.000 0.861 194 R HN 0.627 nan 8.270 nan 0.000 0.440 195 R N -0.176 120.444 120.500 0.199 0.000 2.604 195 R HA 0.108 4.448 4.340 -0.000 0.000 0.270 195 R C -1.614 174.826 176.300 0.233 0.000 1.052 195 R CA -0.489 55.686 56.100 0.125 0.000 0.902 195 R CB 1.594 31.883 30.300 -0.019 0.000 1.233 195 R HN 0.062 nan 8.270 nan 0.000 0.455 196 E N 4.909 125.080 120.200 -0.049 0.000 1.892 196 E HA 0.086 4.435 4.350 -0.000 0.000 0.271 196 E C -0.275 176.297 176.600 -0.047 0.000 1.146 196 E CA -0.065 56.047 56.400 -0.482 0.000 1.096 196 E CB 0.274 29.365 29.700 -1.015 0.000 1.155 196 E HN 0.494 nan 8.360 nan 0.000 0.458 197 W N 1.457 122.759 121.300 0.003 0.000 4.559 197 W HA 0.163 4.823 4.660 -0.001 0.000 0.172 197 W C -0.216 176.326 176.519 0.038 0.000 3.305 197 W CA -0.261 57.121 57.345 0.062 0.000 1.529 197 W CB -0.560 28.934 29.460 0.056 0.000 1.951 197 W HN 0.015 nan 8.180 nan 0.000 0.514 198 Y N 0.890 120.826 120.300 -0.606 0.000 2.260 198 Y HA 0.208 4.758 4.550 -0.000 0.000 0.339 198 Y C -0.030 175.775 175.900 -0.157 0.000 1.317 198 Y CA -0.119 57.714 58.100 -0.445 0.000 1.514 198 Y CB 0.006 38.093 38.460 -0.622 0.000 1.382 198 Y HN -0.176 nan 8.280 nan 0.000 0.581 199 Y N 1.026 121.509 120.300 0.305 0.000 2.568 199 Y HA 0.090 4.640 4.550 -0.001 0.000 0.338 199 Y C 0.401 176.462 175.900 0.269 0.000 1.245 199 Y CA -0.390 57.917 58.100 0.345 0.000 1.667 199 Y CB -0.504 38.186 38.460 0.383 0.000 1.568 199 Y HN 0.397 nan 8.280 nan 0.000 0.471 200 E N 2.829 123.253 120.200 0.374 0.000 2.259 200 E HA 0.456 4.806 4.350 -0.000 0.000 0.281 200 E C -0.695 176.073 176.600 0.281 0.000 1.027 200 E CA -0.475 56.115 56.400 0.317 0.000 0.838 200 E CB 0.857 30.838 29.700 0.469 0.000 1.066 200 E HN 0.446 nan 8.360 nan 0.000 0.401 201 V N 1.594 121.639 119.914 0.217 0.000 3.155 201 V HA 0.638 4.758 4.120 -0.000 0.000 0.313 201 V C -0.516 175.659 176.094 0.135 0.000 1.162 201 V CA -0.964 61.442 62.300 0.176 0.000 1.048 201 V CB 1.711 33.632 31.823 0.163 0.000 1.092 201 V HN 0.572 nan 8.190 nan 0.000 0.447 202 I N 1.776 122.406 120.570 0.101 0.000 2.382 202 I HA 0.481 4.651 4.170 -0.000 0.000 0.286 202 I C -0.607 175.525 176.117 0.026 0.000 1.002 202 I CA -0.414 60.937 61.300 0.085 0.000 1.135 202 I CB 1.713 39.771 38.000 0.096 0.000 1.288 202 I HN 0.498 nan 8.210 nan 0.000 0.448 203 I N 6.642 127.231 120.570 0.031 0.000 2.395 203 I HA 0.108 4.277 4.170 -0.000 0.000 0.289 203 I C 1.139 177.295 176.117 0.065 0.000 1.023 203 I CA -0.166 61.117 61.300 -0.028 0.000 1.350 203 I CB 1.547 39.501 38.000 -0.077 0.000 1.409 203 I HN 0.521 nan 8.210 nan 0.000 0.507 204 V N 3.013 122.932 119.914 0.008 0.000 3.635 204 V HA 0.409 4.528 4.120 -0.000 0.000 0.266 204 V C 0.439 176.560 176.094 0.045 0.000 1.316 204 V CA 0.080 62.416 62.300 0.059 0.000 1.060 204 V CB 0.093 31.921 31.823 0.010 0.000 0.820 204 V HN 0.893 nan 8.190 nan 0.000 0.447 205 R N -0.412 120.030 120.500 -0.097 0.000 2.687 205 R HA 0.662 5.002 4.340 -0.000 0.000 0.265 205 R C -2.560 173.551 176.300 -0.315 0.000 1.048 205 R CA -0.339 55.636 56.100 -0.209 0.000 0.884 205 R CB 2.469 32.485 30.300 -0.474 0.000 1.258 205 R HN 0.033 nan 8.270 nan 0.000 0.469 206 V N 2.389 122.073 119.914 -0.383 0.000 2.686 206 V HA 0.456 4.575 4.120 -0.000 0.000 0.306 206 V C -0.934 175.079 176.094 -0.135 0.000 1.065 206 V CA -0.711 61.393 62.300 -0.328 0.000 0.894 206 V CB 1.961 33.426 31.823 -0.596 0.000 1.004 206 V HN 0.778 nan 8.190 nan 0.000 0.424 207 E N 3.680 123.847 120.200 -0.055 0.000 2.218 207 E HA 0.510 4.860 4.350 -0.000 0.000 0.263 207 E C -1.352 175.237 176.600 -0.019 0.000 0.879 207 E CA -0.748 55.641 56.400 -0.017 0.000 0.762 207 E CB 2.422 32.147 29.700 0.040 0.000 1.166 207 E HN 0.516 nan 8.360 nan 0.000 0.415 208 I N 3.810 124.374 120.570 -0.010 0.000 2.308 208 I HA 0.085 4.255 4.170 -0.000 0.000 0.293 208 I C 1.123 177.264 176.117 0.040 0.000 1.078 208 I CA 0.775 62.084 61.300 0.015 0.000 1.292 208 I CB -0.261 37.747 38.000 0.014 0.000 1.423 208 I HN 0.730 nan 8.210 nan 0.000 0.493 209 N N 4.309 123.044 118.700 0.060 0.000 2.962 209 N HA -0.204 4.535 4.740 -0.000 0.000 0.206 209 N C 1.076 176.617 175.510 0.051 0.000 0.907 209 N CA 0.745 53.838 53.050 0.072 0.000 1.029 209 N CB -0.677 37.857 38.487 0.079 0.000 1.009 209 N HN 0.905 nan 8.380 nan 0.000 0.587 210 G N -0.245 108.576 108.800 0.035 0.000 2.624 210 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.190 210 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.190 210 G C -0.366 174.545 174.900 0.017 0.000 1.008 210 G CA 0.156 45.274 45.100 0.030 0.000 0.731 210 G HN 0.387 nan 8.290 nan 0.000 0.478 211 Q N 0.921 120.729 119.800 0.013 0.000 2.230 211 Q HA 0.539 4.879 4.340 -0.000 0.000 0.253 211 Q C -0.846 175.148 176.000 -0.010 0.000 0.919 211 Q CA -0.343 55.460 55.803 0.000 0.000 0.908 211 Q CB 1.894 30.635 28.738 0.005 0.000 1.245 211 Q HN 0.507 nan 8.270 nan 0.000 0.437 212 D N 0.863 121.249 120.400 -0.023 0.000 2.198 212 D HA 0.177 4.817 4.640 -0.000 0.000 0.247 212 D C 0.016 176.313 176.300 -0.004 0.000 1.010 212 D CA -0.616 53.365 54.000 -0.030 0.000 0.880 212 D CB 1.010 41.765 40.800 -0.075 0.000 1.209 212 D HN 0.281 nan 8.370 nan 0.000 0.451 213 L N 2.006 123.248 121.223 0.031 0.000 2.362 213 L HA 0.097 4.437 4.340 -0.000 0.000 0.219 213 L C 1.325 178.224 176.870 0.048 0.000 1.134 213 L CA 0.911 55.788 54.840 0.061 0.000 0.807 213 L CB -1.281 40.866 42.059 0.147 0.000 0.927 213 L HN 0.738 nan 8.230 nan 0.000 0.447 214 K N 0.032 120.456 120.400 0.040 0.000 3.069 214 K HA -0.218 4.101 4.320 -0.000 0.000 0.267 214 K C 0.080 176.662 176.600 -0.031 0.000 1.082 214 K CA 0.861 57.146 56.287 -0.004 0.000 0.782 214 K CB -1.224 31.264 32.500 -0.019 0.000 1.230 214 K HN 0.494 nan 8.250 nan 0.000 0.488 215 M N -1.318 118.253 119.600 -0.048 0.000 2.508 215 M HA 0.365 4.844 4.480 -0.000 0.000 0.327 215 M C -0.157 175.968 176.300 -0.292 0.000 1.160 215 M CA -0.856 54.348 55.300 -0.161 0.000 0.980 215 M CB 1.539 34.038 32.600 -0.168 0.000 1.693 215 M HN -0.093 nan 8.290 nan 0.000 0.452 216 D N 2.573 122.830 120.400 -0.239 0.000 2.819 216 D HA -0.086 4.553 4.640 -0.000 0.000 0.236 216 D C 1.360 177.415 176.300 -0.409 0.000 1.181 216 D CA 0.175 54.034 54.000 -0.235 0.000 0.855 216 D CB 0.778 41.473 40.800 -0.175 0.000 1.146 216 D HN 0.846 nan 8.370 nan 0.000 0.540 217 c N 3.788 122.197 118.600 -0.320 0.000 2.403 217 c HA -0.111 4.459 4.570 -0.000 0.000 0.282 217 c C 2.343 176.309 174.090 -0.207 0.000 1.297 217 c CA 0.551 56.689 56.329 -0.319 0.000 1.785 217 c CB -0.771 41.764 42.510 0.042 0.000 1.963 217 c HN 0.730 nan 8.230 nan 0.000 0.507 218 K N 0.862 121.188 120.400 -0.125 0.000 2.218 218 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 218 K C 2.232 178.824 176.600 -0.013 0.000 1.046 218 K CA 1.759 58.034 56.287 -0.021 0.000 0.933 218 K CB -0.102 32.388 32.500 -0.017 0.000 0.728 218 K HN 0.613 nan 8.250 nan 0.000 0.454 219 E N -0.379 119.736 120.200 -0.142 0.000 2.107 219 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 219 E C 1.817 178.434 176.600 0.029 0.000 0.982 219 E CA 1.117 57.462 56.400 -0.090 0.000 0.809 219 E CB -0.283 29.303 29.700 -0.191 0.000 0.756 219 E HN 0.554 nan 8.360 nan 0.000 0.459 220 Y N 1.231 121.562 120.300 0.052 0.000 2.384 220 Y HA -0.119 4.431 4.550 -0.000 0.000 0.289 220 Y C 1.240 177.173 175.900 0.056 0.000 1.152 220 Y CA 0.446 58.571 58.100 0.041 0.000 1.258 220 Y CB 0.069 38.535 38.460 0.010 0.000 0.979 220 Y HN 0.029 nan 8.280 nan 0.000 0.549 221 N N -1.278 117.552 118.700 0.218 0.000 2.416 221 N HA -0.005 4.735 4.740 -0.000 0.000 0.267 221 N C -1.281 174.347 175.510 0.197 0.000 1.294 221 N CA -0.110 53.051 53.050 0.185 0.000 0.891 221 N CB 0.242 38.842 38.487 0.188 0.000 1.238 221 N HN 0.148 nan 8.380 nan 0.000 0.508 222 Y N 3.097 123.397 120.300 -0.000 0.000 2.404 222 Y HA 0.170 4.720 4.550 -0.000 0.000 0.344 222 Y C 0.854 176.685 175.900 -0.115 0.000 0.970 222 Y CA -1.446 56.580 58.100 -0.124 0.000 1.180 222 Y CB 0.509 38.882 38.460 -0.145 0.000 1.138 222 Y HN 0.059 nan 8.280 nan 0.000 0.510 223 D N 3.601 123.714 120.400 -0.477 0.000 2.349 223 D HA 0.096 4.735 4.640 -0.000 0.000 0.214 223 D C -0.295 176.049 176.300 0.074 0.000 1.063 223 D CA 0.149 53.995 54.000 -0.256 0.000 0.847 223 D CB 0.553 41.125 40.800 -0.380 0.000 0.933 223 D HN 0.366 nan 8.370 nan 0.000 0.513 224 K N -0.376 120.038 120.400 0.023 0.000 2.532 224 K HA 0.473 4.792 4.320 -0.000 0.000 0.265 224 K C -1.450 175.170 176.600 0.032 0.000 0.948 224 K CA -0.672 55.650 56.287 0.059 0.000 0.842 224 K CB 2.550 34.990 32.500 -0.101 0.000 1.392 224 K HN -0.183 nan 8.250 nan 0.000 0.436 225 S N 2.025 117.763 115.700 0.064 0.000 2.557 225 S HA 0.649 5.119 4.470 -0.000 0.000 0.291 225 S C -0.830 173.798 174.600 0.047 0.000 1.116 225 S CA -0.857 57.367 58.200 0.041 0.000 0.992 225 S CB 1.013 64.253 63.200 0.066 0.000 1.028 225 S HN 0.590 nan 8.310 nan 0.000 0.484 226 I N -1.175 119.409 120.570 0.024 0.000 2.994 226 I HA 0.809 4.979 4.170 -0.000 0.000 0.306 226 I C -1.426 174.775 176.117 0.140 0.000 1.195 226 I CA -1.343 60.004 61.300 0.078 0.000 1.001 226 I CB 1.890 39.866 38.000 -0.039 0.000 1.244 226 I HN 0.299 nan 8.210 nan 0.000 0.437 227 V N 2.528 122.591 119.914 0.249 0.000 2.370 227 V HA 0.483 4.603 4.120 -0.000 0.000 0.279 227 V C -0.944 175.335 176.094 0.308 0.000 1.029 227 V CA 0.031 62.493 62.300 0.271 0.000 0.870 227 V CB 1.034 33.021 31.823 0.273 0.000 0.984 227 V HN 0.765 nan 8.190 nan 0.000 0.451 228 D N 2.749 123.277 120.400 0.214 0.000 2.479 228 D HA 0.233 4.872 4.640 -0.000 0.000 0.246 228 D C 0.924 177.289 176.300 0.108 0.000 1.336 228 D CA -0.100 53.997 54.000 0.162 0.000 0.967 228 D CB 2.123 42.998 40.800 0.124 0.000 1.275 228 D HN 0.478 nan 8.370 nan 0.000 0.577 229 S N 1.384 117.125 115.700 0.068 0.000 2.515 229 S HA 0.044 4.513 4.470 -0.000 0.000 0.231 229 S C 1.742 176.359 174.600 0.029 0.000 0.987 229 S CA 0.600 58.816 58.200 0.027 0.000 0.936 229 S CB 0.143 63.314 63.200 -0.049 0.000 0.766 229 S HN 0.407 nan 8.310 nan 0.000 0.528 230 G N 0.486 109.295 108.800 0.016 0.000 2.985 230 G HA2 0.293 4.253 3.960 -0.000 0.000 0.209 230 G HA3 0.293 4.253 3.960 -0.000 0.000 0.209 230 G C 0.111 175.012 174.900 0.003 0.000 1.165 230 G CA -0.023 45.069 45.100 -0.013 0.000 0.776 230 G HN 0.478 nan 8.290 nan 0.000 0.541 231 T N -0.237 114.336 114.554 0.031 0.000 2.855 231 T HA 0.382 4.731 4.350 -0.000 0.000 0.281 231 T C 1.212 175.937 174.700 0.041 0.000 1.007 231 T CA -0.367 61.748 62.100 0.025 0.000 1.009 231 T CB 2.019 70.902 68.868 0.024 0.000 0.983 231 T HN -0.065 nan 8.240 nan 0.000 0.455 232 T N 2.430 117.001 114.554 0.029 0.000 2.851 232 T HA 0.047 4.396 4.350 -0.000 0.000 0.262 232 T C 0.841 175.559 174.700 0.030 0.000 1.043 232 T CA 0.909 63.033 62.100 0.041 0.000 1.140 232 T CB -0.089 68.793 68.868 0.024 0.000 0.872 232 T HN 0.474 nan 8.240 nan 0.000 0.446 233 N N 0.796 119.498 118.700 0.003 0.000 2.489 233 N HA 0.389 5.129 4.740 -0.000 0.000 0.284 233 N C -1.107 174.392 175.510 -0.019 0.000 1.158 233 N CA -0.621 52.414 53.050 -0.025 0.000 0.965 233 N CB 1.195 39.645 38.487 -0.062 0.000 1.195 233 N HN 0.116 nan 8.380 nan 0.000 0.506 234 L N 2.354 123.554 121.223 -0.038 0.000 2.315 234 L HA 0.264 4.604 4.340 -0.000 0.000 0.283 234 L C -0.482 176.350 176.870 -0.062 0.000 1.089 234 L CA 0.007 54.825 54.840 -0.037 0.000 0.833 234 L CB -0.088 41.942 42.059 -0.048 0.000 1.170 234 L HN 0.483 nan 8.230 nan 0.000 0.442 235 R N 5.913 126.386 120.500 -0.046 0.000 2.514 235 R HA 0.681 5.021 4.340 -0.000 0.000 0.301 235 R C -1.227 175.059 176.300 -0.024 0.000 0.962 235 R CA -0.735 55.327 56.100 -0.064 0.000 0.882 235 R CB 1.987 32.244 30.300 -0.071 0.000 1.143 235 R HN 0.588 nan 8.270 nan 0.000 0.452 236 L N 3.373 124.599 121.223 0.005 0.000 2.381 236 L HA 0.541 4.880 4.340 -0.000 0.000 0.268 236 L C -2.382 174.549 176.870 0.101 0.000 0.997 236 L CA -2.715 52.179 54.840 0.091 0.000 0.818 236 L CB 2.236 44.413 42.059 0.197 0.000 1.310 236 L HN 0.287 nan 8.230 nan 0.000 0.416 237 P HA 0.050 nan 4.420 nan 0.000 0.269 237 P C -0.035 177.360 177.300 0.158 0.000 1.215 237 P CA -0.452 62.700 63.100 0.087 0.000 0.780 237 P CB 0.525 32.285 31.700 0.099 0.000 0.898 238 K N 2.180 122.660 120.400 0.134 0.000 2.044 238 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 238 K C 1.748 178.478 176.600 0.218 0.000 1.049 238 K CA 1.677 58.083 56.287 0.198 0.000 0.927 238 K CB -0.488 32.096 32.500 0.141 0.000 0.713 238 K HN 0.153 nan 8.250 nan 0.000 0.443 239 K N 0.956 121.450 120.400 0.156 0.000 2.057 239 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 239 K C 1.998 178.654 176.600 0.092 0.000 1.050 239 K CA 1.238 57.586 56.287 0.102 0.000 0.935 239 K CB 0.060 32.600 32.500 0.067 0.000 0.715 239 K HN 0.070 nan 8.250 nan 0.000 0.439 240 V N 0.761 120.757 119.914 0.136 0.000 2.453 240 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 240 V C 1.925 178.117 176.094 0.163 0.000 1.048 240 V CA 1.570 63.967 62.300 0.161 0.000 1.049 240 V CB -0.593 31.381 31.823 0.251 0.000 0.672 240 V HN 0.310 nan 8.190 nan 0.000 0.457 241 F N 1.461 121.454 119.950 0.072 0.000 2.102 241 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 241 F C 2.406 178.240 175.800 0.058 0.000 1.105 241 F CA 2.218 60.258 58.000 0.066 0.000 1.239 241 F CB -0.443 38.598 39.000 0.069 0.000 0.991 241 F HN 0.206 nan 8.300 nan 0.000 0.474 242 E N 0.227 120.331 120.200 -0.159 0.000 2.065 242 E HA -0.315 4.035 4.350 -0.000 0.000 0.201 242 E C 2.261 178.699 176.600 -0.270 0.000 1.016 242 E CA 1.603 57.847 56.400 -0.260 0.000 0.818 242 E CB -0.470 29.204 29.700 -0.043 0.000 0.749 242 E HN 0.505 nan 8.360 nan 0.000 0.453 243 A N 0.942 123.682 122.820 -0.133 0.000 1.897 243 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 243 A C 2.340 179.854 177.584 -0.117 0.000 1.181 243 A CA 1.646 53.623 52.037 -0.100 0.000 0.620 243 A CB -0.740 18.242 19.000 -0.029 0.000 0.821 243 A HN 0.421 nan 8.150 nan 0.000 0.443 244 A N -0.178 122.585 122.820 -0.095 0.000 1.859 244 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 244 A C 2.194 179.680 177.584 -0.163 0.000 1.242 244 A CA 2.376 54.365 52.037 -0.080 0.000 0.661 244 A CB -1.447 17.556 19.000 0.005 0.000 0.842 244 A HN 0.563 nan 8.150 nan 0.000 0.455 245 V N 0.802 120.508 119.914 -0.347 0.000 2.278 245 V HA -0.382 3.737 4.120 -0.000 0.000 0.251 245 V C 2.652 178.486 176.094 -0.434 0.000 1.062 245 V CA 2.836 64.868 62.300 -0.447 0.000 1.038 245 V CB -0.782 30.564 31.823 -0.795 0.000 0.646 245 V HN 0.783 nan 8.190 nan 0.000 0.447 246 K N -0.326 119.861 120.400 -0.354 0.000 2.059 246 K HA -0.282 4.037 4.320 -0.000 0.000 0.212 246 K C 2.397 178.871 176.600 -0.210 0.000 1.050 246 K CA 2.292 58.419 56.287 -0.266 0.000 0.927 246 K CB -0.406 31.985 32.500 -0.182 0.000 0.714 246 K HN 0.447 nan 8.250 nan 0.000 0.447 247 S N 0.111 115.719 115.700 -0.153 0.000 2.406 247 S HA -0.011 4.458 4.470 -0.000 0.000 0.228 247 S C 1.914 176.472 174.600 -0.070 0.000 1.020 247 S CA 0.764 58.910 58.200 -0.090 0.000 0.965 247 S CB -0.198 62.971 63.200 -0.051 0.000 0.798 247 S HN 0.376 nan 8.310 nan 0.000 0.488 248 I N 0.958 121.474 120.570 -0.089 0.000 2.252 248 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 248 I C 2.630 178.714 176.117 -0.055 0.000 1.102 248 I CA 1.092 62.403 61.300 0.017 0.000 1.385 248 I CB -0.363 37.710 38.000 0.122 0.000 1.064 248 I HN 0.298 nan 8.210 nan 0.000 0.414 249 K N 1.226 121.407 120.400 -0.365 0.000 2.032 249 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 249 K C 2.205 178.731 176.600 -0.122 0.000 1.048 249 K CA 1.787 57.840 56.287 -0.390 0.000 0.927 249 K CB -0.119 32.026 32.500 -0.590 0.000 0.712 249 K HN 0.313 nan 8.250 nan 0.000 0.441 250 A N 0.664 123.418 122.820 -0.110 0.000 1.929 250 A HA -0.006 4.313 4.320 -0.000 0.000 0.216 250 A C 2.244 179.817 177.584 -0.018 0.000 1.176 250 A CA 1.497 53.499 52.037 -0.059 0.000 0.628 250 A CB -0.648 18.317 19.000 -0.060 0.000 0.816 250 A HN 0.423 nan 8.150 nan 0.000 0.444 251 A N 0.163 122.989 122.820 0.010 0.000 2.032 251 A HA -0.090 4.230 4.320 -0.000 0.000 0.221 251 A C 2.008 179.621 177.584 0.048 0.000 1.165 251 A CA 2.226 54.293 52.037 0.051 0.000 0.645 251 A CB -0.571 18.494 19.000 0.108 0.000 0.807 251 A HN 1.173 nan 8.150 nan 0.000 0.453 252 S N -2.592 113.136 115.700 0.047 0.000 2.846 252 S HA 0.243 4.713 4.470 -0.000 0.000 0.249 252 S C 0.942 175.517 174.600 -0.041 0.000 1.028 252 S CA 0.495 58.701 58.200 0.011 0.000 1.043 252 S CB 0.108 63.399 63.200 0.151 0.000 0.990 252 S HN 0.231 nan 8.310 nan 0.000 0.564 253 S N 2.608 118.280 115.700 -0.046 0.000 2.465 253 S HA -0.119 4.351 4.470 -0.000 0.000 0.241 253 S C 1.915 176.446 174.600 -0.116 0.000 1.000 253 S CA 1.724 59.878 58.200 -0.078 0.000 0.964 253 S CB -0.819 62.347 63.200 -0.056 0.000 0.763 253 S HN 0.846 nan 8.310 nan 0.000 0.512 254 T N 1.653 116.141 114.554 -0.109 0.000 2.635 254 T HA -0.224 4.126 4.350 -0.000 0.000 0.265 254 T C 0.565 175.176 174.700 -0.148 0.000 1.058 254 T CA 1.440 63.472 62.100 -0.113 0.000 1.162 254 T CB -0.366 68.433 68.868 -0.114 0.000 0.859 254 T HN 0.574 nan 8.240 nan 0.000 0.449 255 E N 0.445 120.498 120.200 -0.245 0.000 2.248 255 E HA 0.490 4.840 4.350 -0.000 0.000 0.267 255 E C -0.793 175.362 176.600 -0.742 0.000 0.877 255 E CA -0.797 55.404 56.400 -0.332 0.000 0.759 255 E CB 2.228 31.835 29.700 -0.155 0.000 1.182 255 E HN 0.190 nan 8.360 nan 0.000 0.418 256 K N 2.875 122.957 120.400 -0.531 0.000 2.218 256 K HA 0.405 4.725 4.320 -0.000 0.000 0.276 256 K C -1.310 174.903 176.600 -0.645 0.000 1.022 256 K CA -0.038 55.958 56.287 -0.486 0.000 0.946 256 K CB 0.513 32.910 32.500 -0.171 0.000 1.000 256 K HN 0.372 nan 8.250 nan 0.000 0.468 257 F N 2.575 122.561 119.950 0.060 0.000 2.613 257 F HA 0.407 4.934 4.527 -0.001 0.000 0.314 257 F C -1.943 173.855 175.800 -0.003 0.000 1.075 257 F CA -2.553 55.368 58.000 -0.132 0.000 0.945 257 F CB 1.259 39.934 39.000 -0.542 0.000 1.310 257 F HN 0.451 nan 8.300 nan 0.000 0.467 258 P HA 0.133 nan 4.420 nan 0.000 0.272 258 P C -0.040 177.421 177.300 0.268 0.000 1.240 258 P CA -0.124 63.071 63.100 0.158 0.000 0.791 258 P CB 0.818 32.573 31.700 0.092 0.000 0.978 259 D N 0.906 121.486 120.400 0.299 0.000 2.117 259 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 259 D C 2.157 178.653 176.300 0.328 0.000 0.987 259 D CA 1.840 56.075 54.000 0.391 0.000 0.829 259 D CB -0.775 40.175 40.800 0.251 0.000 0.961 259 D HN 0.575 nan 8.370 nan 0.000 0.460 260 G N 0.400 109.324 108.800 0.207 0.000 2.442 260 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 260 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 260 G C 1.506 176.485 174.900 0.131 0.000 1.141 260 G CA 0.607 45.800 45.100 0.155 0.000 0.763 260 G HN 0.285 nan 8.290 nan 0.000 0.554 261 F N 0.720 120.626 119.950 -0.074 0.000 2.087 261 F HA -0.186 4.341 4.527 -0.001 0.000 0.299 261 F C 2.318 178.018 175.800 -0.167 0.000 1.100 261 F CA 1.841 59.704 58.000 -0.228 0.000 1.226 261 F CB -0.451 38.249 39.000 -0.499 0.000 0.983 261 F HN 0.263 nan 8.300 nan 0.000 0.479 262 W N -0.152 121.071 121.300 -0.127 0.000 2.425 262 W HA -0.094 4.565 4.660 -0.000 0.000 0.277 262 W C 1.530 178.130 176.519 0.135 0.000 1.231 262 W CA -0.127 57.101 57.345 -0.196 0.000 1.248 262 W CB -0.416 29.052 29.460 0.014 0.000 1.117 262 W HN -0.040 nan 8.180 nan 0.000 0.568 263 L N 0.564 121.970 121.223 0.306 0.000 2.627 263 L HA 0.299 4.638 4.340 -0.000 0.000 0.232 263 L C 1.725 178.647 176.870 0.087 0.000 1.150 263 L CA 0.886 55.860 54.840 0.224 0.000 0.917 263 L CB -1.639 40.539 42.059 0.199 0.000 1.104 263 L HN 0.294 nan 8.230 nan 0.000 0.445 264 G N 0.446 109.264 108.800 0.030 0.000 2.225 264 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.267 264 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.267 264 G C 0.926 175.834 174.900 0.013 0.000 1.024 264 G CA 0.672 45.769 45.100 -0.005 0.000 0.784 264 G HN 0.506 nan 8.290 nan 0.000 0.507 265 E N -1.076 119.144 120.200 0.032 0.000 2.472 265 E HA 0.176 4.525 4.350 -0.000 0.000 0.196 265 E C 0.889 177.515 176.600 0.043 0.000 1.033 265 E CA 0.251 56.677 56.400 0.042 0.000 0.886 265 E CB 0.498 30.234 29.700 0.059 0.000 0.944 265 E HN 0.632 nan 8.360 nan 0.000 0.492 266 Q N 0.630 120.462 119.800 0.052 0.000 2.377 266 Q HA 0.357 4.697 4.340 -0.000 0.000 0.279 266 Q C -1.415 174.636 176.000 0.084 0.000 1.049 266 Q CA -0.535 55.301 55.803 0.056 0.000 0.825 266 Q CB 1.717 30.492 28.738 0.062 0.000 1.401 266 Q HN 0.037 nan 8.270 nan 0.000 0.404 267 L N 2.051 123.299 121.223 0.042 0.000 2.418 267 L HA 0.499 4.839 4.340 -0.000 0.000 0.265 267 L C -0.021 176.828 176.870 -0.035 0.000 1.143 267 L CA -0.649 54.215 54.840 0.040 0.000 0.809 267 L CB 1.269 43.321 42.059 -0.013 0.000 1.124 267 L HN 0.419 nan 8.230 nan 0.000 0.456 268 V N 1.634 121.489 119.914 -0.099 0.000 2.713 268 V HA 0.498 4.618 4.120 -0.000 0.000 0.307 268 V C -0.679 175.068 176.094 -0.579 0.000 1.052 268 V CA -0.270 61.708 62.300 -0.536 0.000 0.967 268 V CB 1.792 32.987 31.823 -1.047 0.000 1.019 268 V HN 0.900 nan 8.190 nan 0.000 0.459 269 c N 5.378 123.467 118.600 -0.852 0.000 2.686 269 c HA 0.681 5.251 4.570 -0.000 0.000 0.318 269 c C -0.997 172.609 174.090 -0.807 0.000 1.160 269 c CA -1.195 54.782 56.329 -0.587 0.000 1.396 269 c CB 1.085 43.417 42.510 -0.296 0.000 1.924 269 c HN 0.916 nan 8.230 nan 0.000 0.471 270 W N 1.019 122.342 121.300 0.039 0.000 2.975 270 W HA 0.448 5.107 4.660 -0.001 0.000 0.342 270 W C -0.146 176.381 176.519 0.014 0.000 1.168 270 W CA -0.591 56.772 57.345 0.029 0.000 1.141 270 W CB 0.853 30.339 29.460 0.042 0.000 1.445 270 W HN 0.632 nan 8.180 nan 0.000 0.560 271 Q N 0.671 120.607 119.800 0.225 0.000 2.584 271 Q HA 0.326 4.666 4.340 -0.000 0.000 0.218 271 Q C 0.318 176.377 176.000 0.100 0.000 1.079 271 Q CA -0.111 55.759 55.803 0.111 0.000 1.008 271 Q CB 0.416 29.197 28.738 0.073 0.000 1.267 271 Q HN 0.451 nan 8.270 nan 0.000 0.586 272 A N 0.314 123.163 122.820 0.048 0.000 2.545 272 A HA 0.342 4.661 4.320 -0.000 0.000 0.253 272 A C 1.056 178.649 177.584 0.015 0.000 1.074 272 A CA 0.711 52.766 52.037 0.029 0.000 0.760 272 A CB -0.990 18.016 19.000 0.010 0.000 1.005 272 A HN 0.929 nan 8.150 nan 0.000 0.506 273 G N 2.237 111.041 108.800 0.007 0.000 2.179 273 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.257 273 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.257 273 G C 0.608 175.436 174.900 -0.120 0.000 1.010 273 G CA 1.275 46.340 45.100 -0.057 0.000 0.736 273 G HN 2.128 nan 8.290 nan 0.000 0.513 274 T N -1.826 112.682 114.554 -0.076 0.000 3.258 274 T HA 0.521 4.871 4.350 -0.000 0.000 0.263 274 T C 0.440 174.991 174.700 -0.249 0.000 0.983 274 T CA 0.634 62.675 62.100 -0.098 0.000 0.907 274 T CB 0.407 69.296 68.868 0.035 0.000 1.096 274 T HN 0.963 nan 8.240 nan 0.000 0.556 275 T N 1.457 115.752 114.554 -0.432 0.000 2.840 275 T HA 0.639 4.989 4.350 -0.000 0.000 0.287 275 T C -3.215 171.006 174.700 -0.799 0.000 0.991 275 T CA -1.555 60.139 62.100 -0.677 0.000 0.964 275 T CB 1.759 70.105 68.868 -0.870 0.000 0.954 275 T HN 0.046 nan 8.240 nan 0.000 0.438 276 P HA 0.310 nan 4.420 nan 0.000 0.297 276 P C -0.812 176.233 177.300 -0.424 0.000 1.342 276 P CA -0.742 62.020 63.100 -0.564 0.000 0.801 276 P CB 0.456 31.965 31.700 -0.318 0.000 0.920 277 W N 3.776 124.917 121.300 -0.265 0.000 2.883 277 W HA 0.060 4.720 4.660 -0.001 0.000 0.416 277 W C 1.229 177.679 176.519 -0.115 0.000 1.231 277 W CA 0.136 57.356 57.345 -0.209 0.000 1.449 277 W CB -0.640 28.655 29.460 -0.275 0.000 1.564 277 W HN 0.553 nan 8.180 nan 0.000 0.524 278 N N 0.736 119.531 118.700 0.158 0.000 2.403 278 N HA -0.136 4.604 4.740 -0.000 0.000 0.321 278 N C 1.415 176.964 175.510 0.065 0.000 0.721 278 N CA -0.191 52.938 53.050 0.131 0.000 0.574 278 N CB -0.199 38.345 38.487 0.095 0.000 2.381 278 N HN 0.050 nan 8.380 nan 0.000 1.152 279 I N 1.856 122.377 120.570 -0.082 0.000 2.800 279 I HA -0.060 4.110 4.170 -0.000 0.000 0.266 279 I C -0.079 175.813 176.117 -0.376 0.000 1.249 279 I CA 1.476 62.601 61.300 -0.293 0.000 1.458 279 I CB -1.256 36.436 38.000 -0.514 0.000 1.093 279 I HN 0.068 nan 8.210 nan 0.000 0.466 280 F N 1.985 122.047 119.950 0.187 0.000 2.508 280 F HA 0.448 4.975 4.527 -0.001 0.000 0.325 280 F C -1.969 173.992 175.800 0.268 0.000 1.090 280 F CA -2.333 55.837 58.000 0.283 0.000 0.945 280 F CB 1.482 40.661 39.000 0.299 0.000 1.156 280 F HN -0.209 nan 8.300 nan 0.000 0.463 281 P HA 0.228 nan 4.420 nan 0.000 0.279 281 P C -0.588 176.935 177.300 0.372 0.000 1.252 281 P CA -0.336 62.961 63.100 0.328 0.000 0.811 281 P CB 1.634 33.478 31.700 0.241 0.000 1.035 282 V N 0.049 120.112 119.914 0.249 0.000 3.185 282 V HA 0.371 4.491 4.120 -0.000 0.000 0.305 282 V C 0.159 176.346 176.094 0.156 0.000 1.090 282 V CA -0.208 62.225 62.300 0.220 0.000 1.107 282 V CB -0.162 31.743 31.823 0.137 0.000 1.061 282 V HN 0.302 nan 8.190 nan 0.000 0.480 283 I N 1.818 122.457 120.570 0.115 0.000 2.466 283 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 283 I C -0.271 175.834 176.117 -0.021 0.000 1.026 283 I CA -0.249 61.057 61.300 0.010 0.000 1.078 283 I CB 1.933 39.894 38.000 -0.064 0.000 1.249 283 I HN 0.665 nan 8.210 nan 0.000 0.429 284 S N 6.706 122.362 115.700 -0.074 0.000 2.478 284 S HA 0.654 5.124 4.470 -0.000 0.000 0.312 284 S C -0.473 174.010 174.600 -0.196 0.000 1.094 284 S CA -0.573 57.529 58.200 -0.162 0.000 1.081 284 S CB 1.411 64.489 63.200 -0.203 0.000 1.007 284 S HN 0.346 nan 8.310 nan 0.000 0.475 285 L N 3.552 124.603 121.223 -0.288 0.000 2.307 285 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 285 L C -1.245 175.366 176.870 -0.431 0.000 1.023 285 L CA -0.815 53.840 54.840 -0.308 0.000 0.810 285 L CB 0.768 42.632 42.059 -0.325 0.000 1.231 285 L HN 0.584 nan 8.230 nan 0.000 0.423 286 Y N 3.610 123.638 120.300 -0.454 0.000 2.326 286 Y HA 0.514 5.063 4.550 -0.000 0.000 0.337 286 Y C 0.029 175.628 175.900 -0.502 0.000 1.023 286 Y CA -0.318 57.484 58.100 -0.496 0.000 1.143 286 Y CB 1.223 39.443 38.460 -0.400 0.000 1.183 286 Y HN 0.354 nan 8.280 nan 0.000 0.485 287 L N 4.015 124.863 121.223 -0.624 0.000 2.334 287 L HA 0.486 4.826 4.340 -0.000 0.000 0.272 287 L C 0.133 176.785 176.870 -0.364 0.000 1.020 287 L CA -1.086 53.420 54.840 -0.557 0.000 0.812 287 L CB 1.541 43.076 42.059 -0.874 0.000 1.264 287 L HN 0.606 nan 8.230 nan 0.000 0.439 288 M N 1.401 120.938 119.600 -0.105 0.000 2.260 288 M HA 0.165 4.644 4.480 -0.000 0.000 0.348 288 M C 0.487 176.896 176.300 0.183 0.000 1.342 288 M CA 0.369 55.698 55.300 0.047 0.000 1.040 288 M CB 0.561 33.209 32.600 0.081 0.000 1.810 288 M HN 0.727 nan 8.290 nan 0.000 0.453 289 G N 3.374 112.334 108.800 0.267 0.000 2.532 289 G HA2 0.231 4.190 3.960 -0.000 0.000 0.291 289 G HA3 0.231 4.190 3.960 -0.000 0.000 0.291 289 G C -0.012 175.066 174.900 0.296 0.000 1.349 289 G CA -0.448 44.911 45.100 0.431 0.000 1.038 289 G HN 0.885 nan 8.290 nan 0.000 0.518 290 E N -1.638 118.725 120.200 0.272 0.000 2.427 290 E HA 0.074 4.423 4.350 -0.000 0.000 0.196 290 E C 0.104 176.777 176.600 0.121 0.000 1.028 290 E CA 0.201 56.700 56.400 0.165 0.000 0.864 290 E CB 0.431 30.198 29.700 0.110 0.000 0.813 290 E HN 0.045 nan 8.360 nan 0.000 0.514 291 V N 1.314 121.312 119.914 0.140 0.000 2.680 291 V HA 0.117 4.237 4.120 -0.000 0.000 0.309 291 V C 0.199 176.356 176.094 0.106 0.000 1.052 291 V CA -0.894 61.469 62.300 0.105 0.000 0.908 291 V CB 2.023 33.908 31.823 0.103 0.000 1.001 291 V HN -0.003 nan 8.190 nan 0.000 0.431 292 T N 4.571 119.172 114.554 0.079 0.000 2.923 292 T HA 0.011 4.361 4.350 -0.000 0.000 0.304 292 T C 0.956 175.702 174.700 0.077 0.000 1.044 292 T CA 0.758 62.901 62.100 0.070 0.000 1.141 292 T CB -0.292 68.607 68.868 0.051 0.000 1.023 292 T HN 0.863 nan 8.240 nan 0.000 0.533 293 N N 0.496 119.242 118.700 0.076 0.000 2.815 293 N HA -0.156 4.584 4.740 -0.000 0.000 0.247 293 N C -0.079 175.494 175.510 0.106 0.000 1.030 293 N CA 1.058 54.154 53.050 0.077 0.000 0.881 293 N CB -0.549 37.975 38.487 0.061 0.000 1.134 293 N HN 0.751 nan 8.380 nan 0.000 0.582 294 Q N 1.029 120.911 119.800 0.136 0.000 2.322 294 Q HA 0.519 4.859 4.340 -0.000 0.000 0.265 294 Q C -0.393 175.747 176.000 0.233 0.000 0.985 294 Q CA -0.225 55.691 55.803 0.188 0.000 0.849 294 Q CB 1.495 30.356 28.738 0.204 0.000 1.274 294 Q HN 0.315 nan 8.270 nan 0.000 0.449 295 S N 3.172 119.027 115.700 0.260 0.000 2.751 295 S HA 0.882 5.351 4.470 -0.000 0.000 0.310 295 S C -0.514 174.296 174.600 0.349 0.000 1.128 295 S CA -0.609 57.745 58.200 0.257 0.000 0.931 295 S CB 1.241 64.541 63.200 0.166 0.000 1.177 295 S HN 0.532 nan 8.310 nan 0.000 0.530 296 F N -1.374 118.611 119.950 0.059 0.000 2.650 296 F HA 0.883 5.410 4.527 -0.001 0.000 0.320 296 F C -0.683 174.924 175.800 -0.321 0.000 1.091 296 F CA -1.308 56.593 58.000 -0.165 0.000 0.962 296 F CB 1.269 39.991 39.000 -0.463 0.000 1.363 296 F HN 0.961 nan 8.300 nan 0.000 0.482 297 R N 1.959 122.183 120.500 -0.459 0.000 2.744 297 R HA 0.841 5.181 4.340 -0.000 0.000 0.279 297 R C -1.525 174.478 176.300 -0.496 0.000 0.977 297 R CA -0.953 54.658 56.100 -0.815 0.000 0.906 297 R CB 2.448 31.849 30.300 -1.498 0.000 1.197 297 R HN 0.998 nan 8.270 nan 0.000 0.463 298 I N -0.694 119.545 120.570 -0.552 0.000 2.493 298 I HA 0.575 4.744 4.170 -0.000 0.000 0.298 298 I C -1.085 174.904 176.117 -0.214 0.000 0.998 298 I CA -0.730 60.309 61.300 -0.436 0.000 1.137 298 I CB 2.552 40.023 38.000 -0.881 0.000 1.310 298 I HN 0.550 nan 8.210 nan 0.000 0.445 299 T N 7.346 121.926 114.554 0.043 0.000 2.840 299 T HA 0.597 4.947 4.350 -0.000 0.000 0.287 299 T C -0.132 174.674 174.700 0.176 0.000 0.991 299 T CA -0.449 61.687 62.100 0.060 0.000 0.964 299 T CB 1.365 70.234 68.868 0.002 0.000 0.954 299 T HN 0.650 nan 8.240 nan 0.000 0.438 300 I N 0.794 121.450 120.570 0.143 0.000 2.982 300 I HA 0.730 4.900 4.170 -0.000 0.000 0.312 300 I C -0.940 175.252 176.117 0.125 0.000 1.041 300 I CA -1.455 59.908 61.300 0.104 0.000 1.053 300 I CB 1.366 39.449 38.000 0.138 0.000 1.248 300 I HN 0.414 nan 8.210 nan 0.000 0.471 301 L N 1.705 122.963 121.223 0.058 0.000 2.365 301 L HA 0.501 4.840 4.340 -0.000 0.000 0.267 301 L C -1.828 174.970 176.870 -0.119 0.000 1.033 301 L CA -1.655 53.194 54.840 0.016 0.000 0.802 301 L CB 1.013 43.014 42.059 -0.096 0.000 1.267 301 L HN 0.383 nan 8.230 nan 0.000 0.457 302 P HA -0.121 nan 4.420 nan 0.000 0.225 302 P C 0.220 177.114 177.300 -0.678 0.000 1.156 302 P CA 0.643 63.061 63.100 -1.136 0.000 0.787 302 P CB 0.055 31.295 31.700 -0.765 0.000 0.802 303 Q N 0.049 119.576 119.800 -0.455 0.000 2.800 303 Q HA 0.012 4.351 4.340 -0.000 0.000 0.261 303 Q C 0.295 176.148 176.000 -0.245 0.000 1.093 303 Q CA 0.695 56.255 55.803 -0.404 0.000 0.943 303 Q CB -0.269 28.036 28.738 -0.722 0.000 1.591 303 Q HN 0.328 nan 8.270 nan 0.000 0.429 304 Q N -0.820 118.856 119.800 -0.207 0.000 2.121 304 Q HA -0.042 4.298 4.340 -0.000 0.000 0.163 304 Q C 0.603 176.595 176.000 -0.014 0.000 0.695 304 Q CA 0.364 56.122 55.803 -0.075 0.000 0.854 304 Q CB -0.054 28.660 28.738 -0.041 0.000 1.190 304 Q HN 0.536 nan 8.270 nan 0.000 0.357 305 Y N -0.627 119.631 120.300 -0.070 0.000 2.511 305 Y HA 0.463 5.013 4.550 -0.000 0.000 0.279 305 Y C 0.061 175.888 175.900 -0.121 0.000 1.157 305 Y CA -0.208 57.814 58.100 -0.129 0.000 1.300 305 Y CB 0.494 38.850 38.460 -0.174 0.000 1.052 305 Y HN -0.088 nan 8.280 nan 0.000 0.529 306 L N 4.565 125.623 121.223 -0.276 0.000 2.297 306 L HA 0.378 4.718 4.340 -0.000 0.000 0.277 306 L C -0.245 176.684 176.870 0.098 0.000 1.040 306 L CA -1.307 53.460 54.840 -0.121 0.000 0.867 306 L CB 0.701 42.508 42.059 -0.420 0.000 1.244 306 L HN 0.345 nan 8.230 nan 0.000 0.433 307 R N 2.979 123.608 120.500 0.214 0.000 2.295 307 R HA 0.667 5.007 4.340 -0.000 0.000 0.324 307 R C -2.699 173.763 176.300 0.269 0.000 0.968 307 R CA -1.851 54.387 56.100 0.229 0.000 0.837 307 R CB 0.804 31.167 30.300 0.106 0.000 1.133 307 R HN 0.194 nan 8.270 nan 0.000 0.450 308 P HA -0.088 nan 4.420 nan 0.000 0.262 308 P C -0.340 176.930 177.300 -0.050 0.000 1.182 308 P CA -0.154 62.866 63.100 -0.132 0.000 0.761 308 P CB 0.582 32.165 31.700 -0.195 0.000 0.795 309 V N 4.062 123.935 119.914 -0.068 0.000 2.488 309 V HA -0.010 4.110 4.120 -0.000 0.000 0.277 309 V C 1.960 178.018 176.094 -0.060 0.000 1.046 309 V CA 0.221 62.496 62.300 -0.042 0.000 0.986 309 V CB 0.404 32.208 31.823 -0.031 0.000 0.989 309 V HN 0.678 nan 8.190 nan 0.000 0.475 310 E N 3.560 123.734 120.200 -0.044 0.000 2.048 310 E HA -0.215 4.135 4.350 -0.000 0.000 0.202 310 E C 0.195 176.764 176.600 -0.050 0.000 1.021 310 E CA 1.761 58.133 56.400 -0.046 0.000 0.825 310 E CB 0.236 29.914 29.700 -0.036 0.000 0.756 310 E HN 0.806 nan 8.360 nan 0.000 0.454 311 D N 0.215 120.587 120.400 -0.046 0.000 2.478 311 D HA 0.144 4.784 4.640 -0.000 0.000 0.240 311 D C -1.194 175.080 176.300 -0.043 0.000 1.364 311 D CA -0.241 53.731 54.000 -0.045 0.000 0.987 311 D CB 1.993 42.769 40.800 -0.040 0.000 1.328 311 D HN 0.128 nan 8.370 nan 0.000 0.584 312 V N 0.302 120.188 119.914 -0.046 0.000 2.406 312 V HA 0.608 4.728 4.120 -0.000 0.000 0.272 312 V C 1.235 177.307 176.094 -0.037 0.000 1.043 312 V CA -0.307 61.968 62.300 -0.041 0.000 0.915 312 V CB 1.223 33.018 31.823 -0.046 0.000 0.988 312 V HN 0.527 nan 8.190 nan 0.000 0.466 313 A N 3.774 126.575 122.820 -0.032 0.000 2.014 313 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 313 A C 1.852 179.420 177.584 -0.027 0.000 1.163 313 A CA 1.680 53.700 52.037 -0.028 0.000 0.652 313 A CB -0.602 18.382 19.000 -0.026 0.000 0.808 313 A HN 1.314 nan 8.150 nan 0.000 0.449 314 T N -2.827 111.710 114.554 -0.027 0.000 3.273 314 T HA 0.463 4.813 4.350 -0.000 0.000 0.254 314 T C 0.135 174.817 174.700 -0.031 0.000 1.002 314 T CA 0.406 62.490 62.100 -0.026 0.000 0.913 314 T CB -0.365 68.489 68.868 -0.023 0.000 1.056 314 T HN 0.327 nan 8.240 nan 0.000 0.576 315 S N -0.151 115.529 115.700 -0.034 0.000 2.587 315 S HA 0.482 4.952 4.470 -0.000 0.000 0.269 315 S C -1.270 173.308 174.600 -0.037 0.000 1.154 315 S CA -0.599 57.578 58.200 -0.038 0.000 0.824 315 S CB 1.932 65.102 63.200 -0.050 0.000 1.118 315 S HN 0.147 nan 8.310 nan 0.000 0.462 316 Q N 1.119 120.899 119.800 -0.034 0.000 2.112 316 Q HA 0.402 4.741 4.340 -0.000 0.000 0.222 316 Q C -1.048 174.934 176.000 -0.030 0.000 0.798 316 Q CA -0.036 55.749 55.803 -0.030 0.000 1.060 316 Q CB 0.512 29.237 28.738 -0.022 0.000 1.184 316 Q HN 0.626 nan 8.270 nan 0.000 0.475 317 D N -0.554 119.823 120.400 -0.038 0.000 2.494 317 D HA 0.192 4.831 4.640 -0.000 0.000 0.259 317 D C -0.696 175.573 176.300 -0.053 0.000 1.109 317 D CA -0.450 53.533 54.000 -0.028 0.000 1.040 317 D CB 0.824 41.609 40.800 -0.025 0.000 1.175 317 D HN -0.093 nan 8.370 nan 0.000 0.584 318 D N 0.350 120.737 120.400 -0.022 0.000 2.551 318 D HA 0.124 4.764 4.640 -0.000 0.000 0.223 318 D C -0.450 175.751 176.300 -0.165 0.000 1.144 318 D CA -0.051 53.876 54.000 -0.121 0.000 1.025 318 D CB -0.652 40.170 40.800 0.036 0.000 1.085 318 D HN 0.108 nan 8.370 nan 0.000 0.506 319 c N 3.024 121.502 118.600 -0.205 0.000 2.252 319 c HA 0.203 4.772 4.570 -0.000 0.000 0.342 319 c C 0.279 174.286 174.090 -0.137 0.000 1.110 319 c CA -0.856 55.386 56.329 -0.145 0.000 1.581 319 c CB -1.930 40.510 42.510 -0.117 0.000 2.087 319 c HN 0.370 nan 8.230 nan 0.000 0.500 320 Y N 1.723 122.048 120.300 0.041 0.000 2.301 320 Y HA 0.338 4.888 4.550 -0.000 0.000 0.325 320 Y C 0.689 176.645 175.900 0.093 0.000 1.203 320 Y CA -0.019 58.140 58.100 0.100 0.000 1.255 320 Y CB 0.704 39.288 38.460 0.208 0.000 1.232 320 Y HN 0.512 nan 8.280 nan 0.000 0.501 321 K N 2.222 122.769 120.400 0.246 0.000 2.087 321 K HA 0.367 4.687 4.320 -0.000 0.000 0.255 321 K C -1.461 175.280 176.600 0.236 0.000 0.988 321 K CA -0.636 55.767 56.287 0.192 0.000 0.915 321 K CB 0.669 33.225 32.500 0.093 0.000 1.043 321 K HN 0.651 nan 8.250 nan 0.000 0.457 322 F N 2.323 122.242 119.950 -0.051 0.000 2.391 322 F HA 0.372 4.899 4.527 -0.001 0.000 0.359 322 F C 0.282 176.074 175.800 -0.013 0.000 1.122 322 F CA -0.398 57.547 58.000 -0.092 0.000 1.120 322 F CB 1.124 39.790 39.000 -0.556 0.000 1.142 322 F HN 0.647 nan 8.300 nan 0.000 0.483 323 A N 7.386 129.986 122.820 -0.366 0.000 2.327 323 A HA 0.281 4.600 4.320 -0.000 0.000 0.228 323 A C -0.051 177.313 177.584 -0.367 0.000 1.275 323 A CA -0.006 51.880 52.037 -0.252 0.000 0.875 323 A CB -0.853 18.090 19.000 -0.095 0.000 0.925 323 A HN 0.478 nan 8.150 nan 0.000 0.493 324 I N 0.451 120.608 120.570 -0.687 0.000 2.493 324 I HA 0.596 4.765 4.170 -0.000 0.000 0.298 324 I C 0.286 176.308 176.117 -0.158 0.000 0.998 324 I CA -0.412 60.673 61.300 -0.359 0.000 1.137 324 I CB 1.071 38.891 38.000 -0.299 0.000 1.310 324 I HN 0.258 nan 8.210 nan 0.000 0.445 325 S N 4.963 120.504 115.700 -0.265 0.000 2.636 325 S HA 0.635 5.105 4.470 -0.000 0.000 0.268 325 S C -1.284 172.972 174.600 -0.574 0.000 1.159 325 S CA -0.953 56.915 58.200 -0.553 0.000 0.815 325 S CB 2.186 65.214 63.200 -0.286 0.000 1.130 325 S HN 0.594 nan 8.310 nan 0.000 0.471 326 Q N 0.294 119.742 119.800 -0.585 0.000 2.306 326 Q HA 0.873 5.213 4.340 -0.000 0.000 0.269 326 Q C -0.699 175.202 176.000 -0.165 0.000 1.053 326 Q CA -1.019 54.567 55.803 -0.362 0.000 0.879 326 Q CB 1.709 30.240 28.738 -0.345 0.000 1.344 326 Q HN 0.856 nan 8.270 nan 0.000 0.464 327 S N -0.641 115.007 115.700 -0.086 0.000 2.543 327 S HA 0.293 4.762 4.470 -0.000 0.000 0.274 327 S C -0.457 174.096 174.600 -0.078 0.000 1.149 327 S CA -0.119 58.034 58.200 -0.078 0.000 0.866 327 S CB 1.463 64.612 63.200 -0.085 0.000 1.111 327 S HN 0.762 nan 8.310 nan 0.000 0.457 328 S N 1.197 116.844 115.700 -0.088 0.000 2.535 328 S HA 0.088 4.557 4.470 -0.000 0.000 0.214 328 S C 1.276 175.761 174.600 -0.192 0.000 0.980 328 S CA 0.804 58.928 58.200 -0.126 0.000 0.907 328 S CB -0.392 62.763 63.200 -0.076 0.000 0.790 328 S HN 0.999 nan 8.310 nan 0.000 0.510 329 T N -2.348 112.114 114.554 -0.154 0.000 3.022 329 T HA 0.610 4.960 4.350 -0.000 0.000 0.250 329 T C 1.061 175.644 174.700 -0.194 0.000 1.060 329 T CA 0.319 62.319 62.100 -0.166 0.000 1.013 329 T CB 0.365 69.159 68.868 -0.123 0.000 0.982 329 T HN 0.994 nan 8.240 nan 0.000 0.508 330 G N 0.796 109.497 108.800 -0.165 0.000 2.293 330 G HA2 0.212 4.172 3.960 -0.000 0.000 0.282 330 G HA3 0.212 4.172 3.960 -0.000 0.000 0.282 330 G C -0.873 173.986 174.900 -0.068 0.000 1.299 330 G CA -0.544 44.481 45.100 -0.124 0.000 1.018 330 G HN 0.302 nan 8.290 nan 0.000 0.478 331 T N 0.010 114.547 114.554 -0.028 0.000 2.913 331 T HA 0.545 4.894 4.350 -0.000 0.000 0.297 331 T C -0.129 174.552 174.700 -0.032 0.000 1.029 331 T CA -0.014 62.081 62.100 -0.008 0.000 1.104 331 T CB 1.568 70.450 68.868 0.023 0.000 0.964 331 T HN 1.082 nan 8.240 nan 0.000 0.532 332 V N 3.976 123.877 119.914 -0.022 0.000 2.569 332 V HA 0.329 4.448 4.120 -0.000 0.000 0.301 332 V C -0.358 175.745 176.094 0.015 0.000 1.044 332 V CA -0.710 61.583 62.300 -0.011 0.000 0.874 332 V CB 1.709 33.518 31.823 -0.024 0.000 1.002 332 V HN 0.886 nan 8.190 nan 0.000 0.424 333 M N 4.572 124.202 119.600 0.049 0.000 2.206 333 M HA 0.475 4.955 4.480 -0.000 0.000 0.353 333 M C 0.804 177.165 176.300 0.101 0.000 1.242 333 M CA 0.046 55.390 55.300 0.073 0.000 1.179 333 M CB 0.884 33.541 32.600 0.095 0.000 1.374 333 M HN 0.788 nan 8.290 nan 0.000 0.427 334 G N 0.896 109.743 108.800 0.078 0.000 2.606 334 G HA2 0.571 4.531 3.960 -0.000 0.000 0.262 334 G HA3 0.571 4.531 3.960 -0.000 0.000 0.262 334 G C 0.827 175.786 174.900 0.098 0.000 1.394 334 G CA -0.080 45.069 45.100 0.082 0.000 1.044 334 G HN 0.680 nan 8.290 nan 0.000 0.553 335 A N -1.336 121.542 122.820 0.097 0.000 1.978 335 A HA -0.019 4.301 4.320 -0.000 0.000 0.220 335 A C 2.539 180.185 177.584 0.103 0.000 1.170 335 A CA 2.053 54.158 52.037 0.113 0.000 0.636 335 A CB -0.746 18.363 19.000 0.182 0.000 0.810 335 A HN 0.513 nan 8.150 nan 0.000 0.448 336 V N 0.536 120.501 119.914 0.085 0.000 2.250 336 V HA -0.329 3.791 4.120 -0.000 0.000 0.250 336 V C 2.463 178.617 176.094 0.101 0.000 1.060 336 V CA 2.185 64.531 62.300 0.077 0.000 1.030 336 V CB -0.649 31.209 31.823 0.059 0.000 0.643 336 V HN 0.553 nan 8.190 nan 0.000 0.445 337 I N -0.641 120.008 120.570 0.132 0.000 2.133 337 I HA -0.239 3.931 4.170 -0.000 0.000 0.238 337 I C 2.463 178.770 176.117 0.318 0.000 1.074 337 I CA 2.027 63.462 61.300 0.226 0.000 1.342 337 I CB -0.977 37.140 38.000 0.195 0.000 1.053 337 I HN 0.319 nan 8.210 nan 0.000 0.404 338 M N -0.121 119.626 119.600 0.245 0.000 2.374 338 M HA -0.174 4.306 4.480 -0.000 0.000 0.264 338 M C 1.863 178.241 176.300 0.130 0.000 1.067 338 M CA 1.312 56.757 55.300 0.241 0.000 1.103 338 M CB -0.471 32.207 32.600 0.129 0.000 1.402 338 M HN 0.208 nan 8.290 nan 0.000 0.444 339 E N 0.219 120.455 120.200 0.060 0.000 2.338 339 E HA -0.086 4.264 4.350 -0.000 0.000 0.197 339 E C 2.047 178.590 176.600 -0.094 0.000 1.007 339 E CA 0.729 57.132 56.400 0.006 0.000 0.849 339 E CB -0.120 29.606 29.700 0.044 0.000 0.774 339 E HN 0.609 nan 8.360 nan 0.000 0.506 340 G N -0.022 108.595 108.800 -0.305 0.000 2.534 340 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.217 340 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.217 340 G C 0.134 174.401 174.900 -1.055 0.000 1.128 340 G CA 0.324 44.906 45.100 -0.864 0.000 0.784 340 G HN 0.009 nan 8.290 nan 0.000 0.542 341 F N -2.750 117.232 119.950 0.053 0.000 2.613 341 F HA 0.485 5.012 4.527 -0.000 0.000 0.314 341 F C -0.875 174.981 175.800 0.094 0.000 1.075 341 F CA -2.106 55.938 58.000 0.073 0.000 0.945 341 F CB 1.196 40.284 39.000 0.147 0.000 1.310 341 F HN -0.098 nan 8.300 nan 0.000 0.467 342 Y N 1.952 122.328 120.300 0.126 0.000 2.336 342 Y HA 0.653 5.203 4.550 -0.001 0.000 0.335 342 Y C -0.886 174.890 175.900 -0.206 0.000 1.046 342 Y CA -1.203 56.875 58.100 -0.037 0.000 1.198 342 Y CB 0.856 39.284 38.460 -0.053 0.000 1.182 342 Y HN 0.310 nan 8.280 nan 0.000 0.502 343 V N 7.015 126.564 119.914 -0.609 0.000 2.487 343 V HA 0.411 4.530 4.120 -0.000 0.000 0.298 343 V C -0.895 174.593 176.094 -1.011 0.000 1.028 343 V CA -1.045 60.721 62.300 -0.890 0.000 0.860 343 V CB 1.537 32.896 31.823 -0.774 0.000 0.991 343 V HN 0.529 nan 8.190 nan 0.000 0.427 344 V N 5.260 124.528 119.914 -1.076 0.000 2.357 344 V HA 0.435 4.555 4.120 -0.000 0.000 0.284 344 V C -0.583 174.999 176.094 -0.853 0.000 1.018 344 V CA -0.316 61.489 62.300 -0.826 0.000 0.841 344 V CB 1.260 32.725 31.823 -0.596 0.000 0.991 344 V HN 0.723 nan 8.190 nan 0.000 0.437 345 F N 2.872 122.290 119.950 -0.885 0.000 2.499 345 F HA 0.279 4.806 4.527 -0.000 0.000 0.353 345 F C 0.868 176.300 175.800 -0.613 0.000 1.196 345 F CA -0.549 56.863 58.000 -0.980 0.000 1.244 345 F CB 0.305 38.164 39.000 -1.902 0.000 1.577 345 F HN 0.434 nan 8.300 nan 0.000 0.614 346 D N 2.533 122.798 120.400 -0.225 0.000 2.551 346 D HA 0.092 4.732 4.640 -0.000 0.000 0.223 346 D C 1.484 177.799 176.300 0.025 0.000 1.144 346 D CA 0.148 54.099 54.000 -0.081 0.000 1.025 346 D CB 0.198 40.965 40.800 -0.056 0.000 1.085 346 D HN 0.404 nan 8.370 nan 0.000 0.506 347 R N 1.457 122.007 120.500 0.083 0.000 2.081 347 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 347 R C 2.147 178.561 176.300 0.189 0.000 1.131 347 R CA 1.441 57.683 56.100 0.237 0.000 0.960 347 R CB -0.084 30.402 30.300 0.309 0.000 0.856 347 R HN 0.366 nan 8.270 nan 0.000 0.436 348 A N 1.216 124.117 122.820 0.135 0.000 1.948 348 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 348 A C 1.690 179.306 177.584 0.054 0.000 1.177 348 A CA 1.426 53.522 52.037 0.098 0.000 0.636 348 A CB -0.251 18.797 19.000 0.080 0.000 0.815 348 A HN 0.257 nan 8.150 nan 0.000 0.449 349 R N -1.406 119.107 120.500 0.020 0.000 2.468 349 R HA 0.209 4.548 4.340 -0.000 0.000 0.280 349 R C -0.448 175.856 176.300 0.007 0.000 0.963 349 R CA -0.076 56.013 56.100 -0.018 0.000 1.083 349 R CB 0.209 30.448 30.300 -0.102 0.000 1.200 349 R HN 0.384 nan 8.270 nan 0.000 0.541 350 K N 1.642 122.083 120.400 0.068 0.000 3.150 350 K HA -0.217 4.102 4.320 -0.000 0.000 0.267 350 K C -0.690 175.974 176.600 0.106 0.000 1.028 350 K CA 0.967 57.318 56.287 0.106 0.000 0.753 350 K CB -1.123 31.418 32.500 0.070 0.000 1.288 350 K HN 0.502 nan 8.250 nan 0.000 0.473 351 R N -0.851 119.704 120.500 0.092 0.000 2.710 351 R HA 0.678 5.017 4.340 -0.000 0.000 0.270 351 R C -1.091 175.249 176.300 0.066 0.000 1.021 351 R CA -1.107 55.054 56.100 0.100 0.000 0.889 351 R CB 1.281 31.607 30.300 0.044 0.000 1.243 351 R HN 0.040 nan 8.270 nan 0.000 0.464 352 I N 0.965 121.575 120.570 0.067 0.000 2.465 352 I HA 0.478 4.648 4.170 -0.000 0.000 0.291 352 I C 0.021 176.031 176.117 -0.179 0.000 1.014 352 I CA -0.776 60.389 61.300 -0.225 0.000 1.093 352 I CB 2.394 40.169 38.000 -0.375 0.000 1.267 352 I HN 0.863 nan 8.210 nan 0.000 0.431 353 G N 5.332 113.802 108.800 -0.549 0.000 2.379 353 G HA2 0.714 4.674 3.960 -0.000 0.000 0.327 353 G HA3 0.714 4.674 3.960 -0.000 0.000 0.327 353 G C -1.316 173.060 174.900 -0.874 0.000 1.145 353 G CA -0.238 44.347 45.100 -0.858 0.000 0.905 353 G HN 0.309 nan 8.290 nan 0.000 0.466 354 F N 0.844 120.472 119.950 -0.537 0.000 2.507 354 F HA 0.734 5.260 4.527 -0.000 0.000 0.325 354 F C 0.442 176.070 175.800 -0.287 0.000 1.116 354 F CA -0.493 57.284 58.000 -0.371 0.000 0.930 354 F CB 2.724 41.544 39.000 -0.300 0.000 1.146 354 F HN 0.707 nan 8.300 nan 0.000 0.447 355 A N 1.648 124.481 122.820 0.022 0.000 2.556 355 A HA 0.758 5.078 4.320 -0.000 0.000 0.294 355 A C -1.401 176.383 177.584 0.333 0.000 1.091 355 A CA -0.846 51.263 52.037 0.121 0.000 0.704 355 A CB 1.164 20.103 19.000 -0.100 0.000 1.300 355 A HN 0.442 nan 8.150 nan 0.000 0.406 356 V N 1.749 121.845 119.914 0.304 0.000 2.540 356 V HA 0.197 4.317 4.120 -0.000 0.000 0.297 356 V C 1.209 177.417 176.094 0.191 0.000 1.024 356 V CA 0.377 62.786 62.300 0.181 0.000 1.105 356 V CB 0.995 32.844 31.823 0.043 0.000 0.938 356 V HN 0.906 nan 8.190 nan 0.000 0.482 357 S N 4.240 120.011 115.700 0.118 0.000 2.549 357 S HA 0.301 4.771 4.470 -0.000 0.000 0.283 357 S C 1.354 176.104 174.600 0.250 0.000 1.320 357 S CA -0.130 58.183 58.200 0.189 0.000 1.058 357 S CB 1.069 64.356 63.200 0.144 0.000 0.882 357 S HN 1.012 nan 8.310 nan 0.000 0.498 358 A N 3.334 126.241 122.820 0.146 0.000 2.225 358 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 358 A C 1.866 179.513 177.584 0.105 0.000 1.164 358 A CA 1.233 53.333 52.037 0.105 0.000 0.710 358 A CB -1.087 17.921 19.000 0.013 0.000 0.780 358 A HN 1.222 nan 8.150 nan 0.000 0.473 359 c N -1.211 117.461 118.600 0.121 0.000 3.491 359 c HA 0.331 4.900 4.570 -0.000 0.000 0.298 359 c C 0.862 174.990 174.090 0.063 0.000 1.424 359 c CA -0.088 56.279 56.329 0.064 0.000 1.772 359 c CB -1.540 40.997 42.510 0.044 0.000 2.447 359 c HN 0.683 nan 8.230 nan 0.000 0.670 360 H N 1.543 120.639 119.070 0.043 0.000 2.815 360 H HA 0.389 4.944 4.556 -0.000 0.000 0.350 360 H C 0.062 175.438 175.328 0.080 0.000 1.080 360 H CA 0.710 56.765 56.048 0.012 0.000 1.433 360 H CB 0.939 30.656 29.762 -0.075 0.000 1.432 360 H HN 0.486 nan 8.280 nan 0.000 0.592 361 V N 3.913 123.771 119.914 -0.094 0.000 2.446 361 V HA 0.238 4.358 4.120 -0.000 0.000 0.276 361 V C 0.168 176.138 176.094 -0.207 0.000 1.030 361 V CA -0.239 61.928 62.300 -0.221 0.000 1.033 361 V CB -0.453 31.262 31.823 -0.181 0.000 0.993 361 V HN 1.053 nan 8.190 nan 0.000 0.477 362 H N 3.364 122.229 119.070 -0.341 0.000 3.218 362 H HA 0.841 5.397 4.556 -0.000 0.000 0.303 362 H C -0.811 174.415 175.328 -0.171 0.000 1.605 362 H CA -0.112 55.790 56.048 -0.244 0.000 1.298 362 H CB 1.821 31.458 29.762 -0.208 0.000 1.856 362 H HN 0.677 nan 8.280 nan 0.000 0.656 363 D N -0.521 119.906 120.400 0.044 0.000 4.449 363 D HA 0.177 4.816 4.640 -0.000 0.000 0.298 363 D C -0.464 175.944 176.300 0.181 0.000 1.684 363 D CA -0.509 53.522 54.000 0.051 0.000 0.981 363 D CB 0.788 41.614 40.800 0.042 0.000 1.459 363 D HN 0.475 nan 8.370 nan 0.000 0.673 364 E N -1.597 118.758 120.200 0.259 0.000 2.968 364 E HA 0.349 4.698 4.350 -0.000 0.000 0.202 364 E C -0.695 176.093 176.600 0.314 0.000 0.979 364 E CA -0.304 56.242 56.400 0.245 0.000 1.192 364 E CB 0.413 30.217 29.700 0.173 0.000 1.059 364 E HN 0.146 nan 8.360 nan 0.000 0.470 365 F N 0.624 120.621 119.950 0.079 0.000 2.506 365 F HA 0.413 4.939 4.527 -0.001 0.000 0.215 365 F C 1.136 176.974 175.800 0.064 0.000 1.168 365 F CA -0.066 57.981 58.000 0.079 0.000 0.942 365 F CB -0.224 38.843 39.000 0.111 0.000 1.083 365 F HN -0.244 nan 8.300 nan 0.000 0.661 366 R N -0.219 120.465 120.500 0.306 0.000 2.543 366 R HA 0.579 4.919 4.340 -0.000 0.000 0.268 366 R C -1.135 175.240 176.300 0.125 0.000 1.067 366 R CA -0.093 56.109 56.100 0.170 0.000 1.142 366 R CB 0.770 31.163 30.300 0.155 0.000 1.110 366 R HN 0.278 nan 8.270 nan 0.000 0.549 367 T N 0.323 114.933 114.554 0.095 0.000 3.193 367 T HA 0.290 4.640 4.350 -0.000 0.000 0.332 367 T C -0.807 173.918 174.700 0.042 0.000 1.208 367 T CA -0.741 61.418 62.100 0.100 0.000 1.080 367 T CB 1.791 70.711 68.868 0.087 0.000 1.180 367 T HN 0.732 nan 8.240 nan 0.000 0.469 368 A N 2.216 125.026 122.820 -0.017 0.000 2.565 368 A HA 0.596 4.915 4.320 -0.000 0.000 0.237 368 A C 0.519 178.039 177.584 -0.107 0.000 1.053 368 A CA 0.269 52.207 52.037 -0.165 0.000 0.755 368 A CB -0.247 18.437 19.000 -0.527 0.000 0.980 368 A HN 1.286 nan 8.150 nan 0.000 0.506 369 A N 1.840 124.697 122.820 0.062 0.000 2.498 369 A HA 0.699 5.019 4.320 -0.000 0.000 0.298 369 A C -0.990 176.677 177.584 0.138 0.000 1.075 369 A CA -0.475 51.611 52.037 0.081 0.000 0.714 369 A CB 1.682 20.700 19.000 0.030 0.000 1.299 369 A HN 1.362 nan 8.150 nan 0.000 0.407 370 V N 1.582 121.545 119.914 0.081 0.000 2.483 370 V HA 0.562 4.681 4.120 -0.000 0.000 0.297 370 V C -0.550 175.465 176.094 -0.132 0.000 1.027 370 V CA -0.304 61.985 62.300 -0.019 0.000 0.855 370 V CB 1.278 33.139 31.823 0.063 0.000 0.995 370 V HN 0.978 nan 8.190 nan 0.000 0.424 371 E N 2.302 122.328 120.200 -0.291 0.000 2.356 371 E HA 0.849 5.199 4.350 -0.000 0.000 0.275 371 E C -0.119 176.109 176.600 -0.620 0.000 0.904 371 E CA -0.659 55.539 56.400 -0.336 0.000 0.757 371 E CB 2.899 32.567 29.700 -0.053 0.000 1.232 371 E HN 0.920 nan 8.360 nan 0.000 0.442 372 G N 1.444 109.710 108.800 -0.891 0.000 2.342 372 G HA2 0.413 4.373 3.960 -0.000 0.000 0.297 372 G HA3 0.413 4.373 3.960 -0.000 0.000 0.297 372 G C -2.964 171.609 174.900 -0.546 0.000 1.313 372 G CA -0.809 43.676 45.100 -1.026 0.000 0.830 372 G HN 0.364 nan 8.290 nan 0.000 0.506 373 P HA 0.676 nan 4.420 nan 0.000 0.282 373 P C -1.286 175.792 177.300 -0.370 0.000 1.249 373 P CA -0.352 62.663 63.100 -0.143 0.000 0.806 373 P CB 1.068 32.871 31.700 0.172 0.000 0.984 374 F N -0.247 119.726 119.950 0.038 0.000 2.483 374 F HA 0.383 4.909 4.527 -0.001 0.000 0.329 374 F C 0.391 176.237 175.800 0.077 0.000 1.064 374 F CA -0.979 57.066 58.000 0.075 0.000 0.986 374 F CB 1.493 40.586 39.000 0.155 0.000 1.218 374 F HN -0.051 nan 8.300 nan 0.000 0.484 375 V N 1.460 121.523 119.914 0.248 0.000 2.333 375 V HA 0.412 4.531 4.120 -0.000 0.000 0.274 375 V C -0.515 175.645 176.094 0.110 0.000 1.028 375 V CA -0.340 62.046 62.300 0.144 0.000 0.851 375 V CB 0.923 32.804 31.823 0.096 0.000 1.000 375 V HN 0.786 nan 8.190 nan 0.000 0.456 376 T N 6.552 121.159 114.554 0.088 0.000 2.881 376 T HA 0.610 4.960 4.350 -0.000 0.000 0.291 376 T C -0.327 174.394 174.700 0.035 0.000 0.990 376 T CA -0.426 61.695 62.100 0.035 0.000 0.976 376 T CB 1.215 70.094 68.868 0.018 0.000 0.970 376 T HN 0.299 nan 8.240 nan 0.000 0.438 377 L N 2.264 123.498 121.223 0.018 0.000 2.399 377 L HA 0.452 4.792 4.340 -0.000 0.000 0.265 377 L C 0.256 177.134 176.870 0.013 0.000 1.089 377 L CA -0.726 54.126 54.840 0.019 0.000 0.802 377 L CB 0.383 42.450 42.059 0.012 0.000 1.180 377 L HN 0.652 nan 8.230 nan 0.000 0.454 378 D N 0.738 121.148 120.400 0.017 0.000 2.870 378 D HA -0.216 4.423 4.640 -0.000 0.000 0.228 378 D C 1.083 177.395 176.300 0.020 0.000 1.147 378 D CA 0.810 54.818 54.000 0.014 0.000 0.757 378 D CB -0.742 40.060 40.800 0.003 0.000 1.091 378 D HN 0.603 nan 8.370 nan 0.000 0.429 379 M N -0.546 119.072 119.600 0.031 0.000 2.358 379 M HA -0.172 4.307 4.480 -0.000 0.000 0.264 379 M C 1.939 178.267 176.300 0.046 0.000 1.064 379 M CA 1.434 56.758 55.300 0.040 0.000 1.093 379 M CB -0.040 32.591 32.600 0.052 0.000 1.401 379 M HN -0.045 nan 8.290 nan 0.000 0.440 380 E N 0.673 120.897 120.200 0.039 0.000 2.107 380 E HA -0.139 4.210 4.350 -0.000 0.000 0.191 380 E C 1.346 177.966 176.600 0.034 0.000 0.982 380 E CA 0.994 57.417 56.400 0.039 0.000 0.809 380 E CB -0.091 29.627 29.700 0.029 0.000 0.756 380 E HN 0.354 nan 8.360 nan 0.000 0.459 381 D N -0.584 119.830 120.400 0.023 0.000 2.315 381 D HA -0.161 4.479 4.640 -0.000 0.000 0.211 381 D C 1.319 177.637 176.300 0.030 0.000 0.977 381 D CA 0.656 54.666 54.000 0.017 0.000 0.894 381 D CB -0.378 40.425 40.800 0.003 0.000 0.910 381 D HN 0.283 nan 8.370 nan 0.000 0.490 382 c N 0.538 119.165 118.600 0.044 0.000 2.448 382 c HA 0.186 4.756 4.570 -0.000 0.000 0.280 382 c C 1.648 175.800 174.090 0.103 0.000 1.398 382 c CA -0.080 56.289 56.329 0.066 0.000 1.774 382 c CB -1.051 41.508 42.510 0.082 0.000 1.888 382 c HN 0.255 nan 8.230 nan 0.000 0.519 383 G N -0.972 107.889 108.800 0.101 0.000 2.372 383 G HA2 0.428 4.387 3.960 -0.000 0.000 0.283 383 G HA3 0.428 4.387 3.960 -0.000 0.000 0.283 383 G C -0.981 174.013 174.900 0.157 0.000 1.177 383 G CA -0.032 45.149 45.100 0.135 0.000 0.842 383 G HN 0.418 nan 8.290 nan 0.000 0.503 384 Y N 2.413 122.770 120.300 0.095 0.000 2.304 384 Y HA 0.410 4.960 4.550 -0.001 0.000 0.328 384 Y C 0.346 176.294 175.900 0.080 0.000 1.123 384 Y CA -0.565 57.596 58.100 0.101 0.000 1.218 384 Y CB 0.952 39.522 38.460 0.183 0.000 1.207 384 Y HN 0.626 nan 8.280 nan 0.000 0.495 385 N N 0.000 118.205 118.700 -0.825 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 385 N CA 0.000 52.669 53.050 -0.635 0.000 0.885 385 N CB 0.000 38.289 38.487 -0.329 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667