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 2ohq_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 0.044 0.000 0.967 -1 F CA 0.000 58.032 58.000 0.053 0.000 1.383 -1 F CB 0.000 39.031 39.000 0.052 0.000 1.145 0 V N -0.073 119.939 119.914 0.163 0.000 2.594 0 V HA -0.223 3.896 4.120 -0.000 0.000 0.253 0 V C 1.960 178.111 176.094 0.095 0.000 1.069 0 V CA 2.412 64.775 62.300 0.103 0.000 1.082 0 V CB -0.878 30.980 31.823 0.059 0.000 0.680 0 V HN 0.611 nan 8.190 nan 0.000 0.469 1 E N 0.866 121.130 120.200 0.107 0.000 2.204 1 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 1 E C 1.967 178.659 176.600 0.153 0.000 0.990 1 E CA 1.845 58.319 56.400 0.124 0.000 0.821 1 E CB -0.406 29.364 29.700 0.116 0.000 0.750 1 E HN 0.651 nan 8.360 nan 0.000 0.477 2 M N 1.227 120.925 119.600 0.165 0.000 2.502 2 M HA 0.155 4.634 4.480 -0.000 0.000 0.243 2 M C 0.203 176.560 176.300 0.096 0.000 1.130 2 M CA -0.131 55.262 55.300 0.156 0.000 1.055 2 M CB 1.080 33.798 32.600 0.196 0.000 1.457 2 M HN -0.130 nan 8.290 nan 0.000 0.488 3 V N 2.214 122.174 119.914 0.076 0.000 2.637 3 V HA -0.037 4.082 4.120 -0.000 0.000 0.296 3 V C 0.629 176.721 176.094 -0.003 0.000 1.046 3 V CA 0.530 62.852 62.300 0.037 0.000 1.066 3 V CB 0.778 32.619 31.823 0.030 0.000 0.968 3 V HN 0.536 nan 8.190 nan 0.000 0.483 4 D N 3.143 123.536 120.400 -0.011 0.000 2.870 4 D HA -0.183 4.457 4.640 -0.000 0.000 0.228 4 D C 0.971 177.229 176.300 -0.071 0.000 1.147 4 D CA 1.106 55.084 54.000 -0.037 0.000 0.757 4 D CB -0.830 39.943 40.800 -0.045 0.000 1.091 4 D HN 0.869 nan 8.370 nan 0.000 0.429 5 N N -0.045 118.628 118.700 -0.046 0.000 2.398 5 N HA 0.021 4.761 4.740 -0.000 0.000 0.188 5 N C 0.425 175.913 175.510 -0.037 0.000 1.122 5 N CA 0.205 53.223 53.050 -0.052 0.000 0.866 5 N CB -0.039 38.473 38.487 0.042 0.000 0.970 5 N HN 0.405 nan 8.380 nan 0.000 0.462 6 L N -0.068 121.125 121.223 -0.050 0.000 2.334 6 L HA 0.577 4.916 4.340 -0.000 0.000 0.273 6 L C 0.239 177.023 176.870 -0.143 0.000 1.013 6 L CA -0.890 53.904 54.840 -0.077 0.000 0.816 6 L CB 1.720 43.775 42.059 -0.007 0.000 1.278 6 L HN -0.073 nan 8.230 nan 0.000 0.431 7 R N 0.180 120.447 120.500 -0.388 0.000 2.817 7 R HA 0.877 5.217 4.340 -0.000 0.000 0.268 7 R C -0.694 175.164 176.300 -0.738 0.000 1.027 7 R CA -0.797 54.997 56.100 -0.510 0.000 0.928 7 R CB 2.400 32.372 30.300 -0.546 0.000 1.228 7 R HN 0.819 nan 8.270 nan 0.000 0.469 8 G N 0.358 108.899 108.800 -0.431 0.000 2.489 8 G HA2 0.393 4.353 3.960 -0.000 0.000 0.305 8 G HA3 0.393 4.353 3.960 -0.000 0.000 0.305 8 G C -1.784 173.059 174.900 -0.094 0.000 1.311 8 G CA -0.649 44.296 45.100 -0.258 0.000 0.813 8 G HN 0.256 nan 8.290 nan 0.000 0.480 9 K N -0.073 120.289 120.400 -0.063 0.000 2.469 9 K HA 0.616 4.936 4.320 -0.000 0.000 0.254 9 K C -0.292 176.251 176.600 -0.095 0.000 0.939 9 K CA -0.643 55.613 56.287 -0.052 0.000 0.812 9 K CB 2.362 34.869 32.500 0.011 0.000 1.301 9 K HN 0.542 nan 8.250 nan 0.000 0.433 10 S N -0.004 115.649 115.700 -0.078 0.000 2.563 10 S HA 0.175 4.645 4.470 -0.000 0.000 0.284 10 S C 1.278 175.856 174.600 -0.037 0.000 1.331 10 S CA 1.701 59.862 58.200 -0.065 0.000 1.047 10 S CB 0.030 63.211 63.200 -0.031 0.000 0.859 10 S HN 0.852 nan 8.310 nan 0.000 0.514 11 G N 3.192 111.978 108.800 -0.023 0.000 2.238 11 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.270 11 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.270 11 G C 0.557 175.467 174.900 0.016 0.000 0.977 11 G CA 1.038 46.138 45.100 -0.000 0.000 0.639 11 G HN 0.744 nan 8.290 nan 0.000 0.544 12 Q N -0.335 119.477 119.800 0.020 0.000 2.217 12 Q HA 0.454 4.793 4.340 -0.000 0.000 0.217 12 Q C 1.164 177.275 176.000 0.185 0.000 0.844 12 Q CA 0.361 56.238 55.803 0.124 0.000 0.957 12 Q CB 1.084 29.903 28.738 0.135 0.000 1.127 12 Q HN 1.577 nan 8.270 nan 0.000 0.503 13 G N 0.628 109.430 108.800 0.003 0.000 2.746 13 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.685 13 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.685 13 G C -1.302 173.514 174.900 -0.140 0.000 1.350 13 G CA -0.917 44.155 45.100 -0.048 0.000 0.837 13 G HN 0.167 nan 8.290 nan 0.000 0.564 14 Y N 0.185 120.448 120.300 -0.063 0.000 2.352 14 Y HA 0.661 5.210 4.550 -0.000 0.000 0.339 14 Y C 0.635 176.480 175.900 -0.092 0.000 0.992 14 Y CA -0.293 57.748 58.100 -0.098 0.000 1.100 14 Y CB 1.806 40.204 38.460 -0.103 0.000 1.192 14 Y HN 0.784 nan 8.280 nan 0.000 0.458 15 Y N 0.369 120.695 120.300 0.043 0.000 2.536 15 Y HA 0.832 5.382 4.550 -0.000 0.000 0.347 15 Y C -1.557 174.357 175.900 0.024 0.000 1.000 15 Y CA -1.705 56.386 58.100 -0.015 0.000 1.051 15 Y CB 1.002 39.479 38.460 0.027 0.000 1.259 15 Y HN 0.400 nan 8.280 nan 0.000 0.468 16 V N 2.016 122.035 119.914 0.174 0.000 2.715 16 V HA 0.355 4.475 4.120 -0.000 0.000 0.310 16 V C -0.592 175.603 176.094 0.168 0.000 1.054 16 V CA -0.882 61.484 62.300 0.111 0.000 0.928 16 V CB 1.742 33.574 31.823 0.015 0.000 1.007 16 V HN 0.984 nan 8.190 nan 0.000 0.437 17 E N 5.342 125.644 120.200 0.170 0.000 2.344 17 E HA 0.406 4.756 4.350 -0.000 0.000 0.270 17 E C -0.848 175.790 176.600 0.063 0.000 1.021 17 E CA -0.127 56.357 56.400 0.141 0.000 0.887 17 E CB 0.740 30.543 29.700 0.171 0.000 0.997 17 E HN 0.653 nan 8.360 nan 0.000 0.429 18 M N 2.111 121.732 119.600 0.036 0.000 2.658 18 M HA 0.322 4.802 4.480 -0.000 0.000 0.295 18 M C -0.555 175.752 176.300 0.012 0.000 1.248 18 M CA -0.994 54.300 55.300 -0.010 0.000 0.843 18 M CB 2.408 34.968 32.600 -0.067 0.000 1.749 18 M HN 0.509 nan 8.290 nan 0.000 0.464 19 T N -0.653 113.904 114.554 0.005 0.000 2.856 19 T HA 0.818 5.168 4.350 -0.000 0.000 0.283 19 T C -0.822 173.897 174.700 0.032 0.000 1.008 19 T CA -0.733 61.379 62.100 0.019 0.000 0.997 19 T CB 1.516 70.392 68.868 0.015 0.000 0.992 19 T HN 0.428 nan 8.240 nan 0.000 0.454 20 V N 2.044 121.973 119.914 0.024 0.000 2.735 20 V HA 0.871 4.991 4.120 -0.000 0.000 0.310 20 V C 0.968 177.117 176.094 0.093 0.000 1.061 20 V CA 0.314 62.616 62.300 0.004 0.000 0.913 20 V CB 0.945 32.621 31.823 -0.244 0.000 1.005 20 V HN 1.640 nan 8.190 nan 0.000 0.428 21 G N 3.982 112.872 108.800 0.149 0.000 2.855 21 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.352 21 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.352 21 G C -0.389 174.590 174.900 0.132 0.000 1.415 21 G CA -0.250 44.975 45.100 0.209 0.000 0.871 21 G HN 1.231 nan 8.290 nan 0.000 0.543 22 S N 2.004 117.776 115.700 0.121 0.000 2.647 22 S HA 0.722 5.192 4.470 -0.000 0.000 0.300 22 S C -2.265 172.374 174.600 0.065 0.000 1.129 22 S CA -0.793 57.454 58.200 0.079 0.000 1.029 22 S CB 2.731 65.971 63.200 0.067 0.000 1.007 22 S HN 0.836 nan 8.310 nan 0.000 0.484 23 P HA 0.259 nan 4.420 nan 0.000 0.272 23 P C -2.802 174.528 177.300 0.050 0.000 1.240 23 P CA -1.510 61.614 63.100 0.040 0.000 0.791 23 P CB -0.779 30.936 31.700 0.026 0.000 0.978 24 P HA 0.096 nan 4.420 nan 0.000 0.267 24 P C -0.610 176.714 177.300 0.039 0.000 1.209 24 P CA 0.426 63.552 63.100 0.043 0.000 0.763 24 P CB 0.366 32.081 31.700 0.025 0.000 0.816 25 Q N 1.517 121.350 119.800 0.056 0.000 2.314 25 Q HA 0.299 4.638 4.340 -0.000 0.000 0.259 25 Q C -0.071 175.947 176.000 0.029 0.000 0.951 25 Q CA -0.410 55.419 55.803 0.044 0.000 0.909 25 Q CB 0.940 29.729 28.738 0.085 0.000 1.236 25 Q HN 0.370 nan 8.270 nan 0.000 0.444 26 T N 3.843 118.406 114.554 0.015 0.000 2.832 26 T HA 0.476 4.826 4.350 -0.000 0.000 0.296 26 T C -0.163 174.546 174.700 0.015 0.000 0.968 26 T CA -0.220 61.889 62.100 0.016 0.000 1.107 26 T CB 0.274 69.151 68.868 0.014 0.000 0.916 26 T HN 0.336 nan 8.240 nan 0.000 0.517 27 L N 2.992 124.232 121.223 0.028 0.000 2.409 27 L HA 0.507 4.846 4.340 -0.000 0.000 0.262 27 L C -0.398 176.505 176.870 0.056 0.000 0.992 27 L CA -1.319 53.541 54.840 0.033 0.000 0.817 27 L CB 1.967 44.051 42.059 0.041 0.000 1.350 27 L HN 0.426 nan 8.230 nan 0.000 0.411 28 N N 2.719 121.441 118.700 0.037 0.000 2.434 28 N HA 0.505 5.245 4.740 -0.000 0.000 0.272 28 N C -1.000 174.582 175.510 0.120 0.000 1.040 28 N CA -0.280 52.807 53.050 0.063 0.000 0.956 28 N CB 1.691 40.060 38.487 -0.196 0.000 1.108 28 N HN 0.313 nan 8.380 nan 0.000 0.481 29 I N 2.627 123.292 120.570 0.158 0.000 2.447 29 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 29 I C 0.050 176.172 176.117 0.007 0.000 1.023 29 I CA -0.922 60.441 61.300 0.105 0.000 1.083 29 I CB 1.466 39.528 38.000 0.102 0.000 1.245 29 I HN 0.296 nan 8.210 nan 0.000 0.434 30 L N 7.646 128.734 121.223 -0.226 0.000 2.513 30 L HA 0.119 4.458 4.340 -0.000 0.000 0.272 30 L C -0.158 176.565 176.870 -0.245 0.000 1.187 30 L CA 0.409 54.986 54.840 -0.438 0.000 0.895 30 L CB 0.628 42.091 42.059 -0.994 0.000 1.147 30 L HN 0.341 nan 8.230 nan 0.000 0.483 31 V N 5.187 124.998 119.914 -0.171 0.000 2.389 31 V HA 0.227 4.346 4.120 -0.000 0.000 0.264 31 V C -0.262 175.737 176.094 -0.159 0.000 1.049 31 V CA -0.228 61.971 62.300 -0.168 0.000 0.932 31 V CB 0.866 32.603 31.823 -0.144 0.000 1.011 31 V HN 0.757 nan 8.190 nan 0.000 0.475 32 D N 3.308 123.612 120.400 -0.160 0.000 2.421 32 D HA 0.226 4.866 4.640 -0.000 0.000 0.254 32 D C 1.016 177.273 176.300 -0.072 0.000 1.238 32 D CA -0.238 53.704 54.000 -0.097 0.000 0.919 32 D CB 1.815 42.575 40.800 -0.068 0.000 1.152 32 D HN 0.587 nan 8.370 nan 0.000 0.552 33 T N -0.199 114.319 114.554 -0.060 0.000 3.148 33 T HA 0.171 4.520 4.350 -0.000 0.000 0.253 33 T C 1.437 176.259 174.700 0.203 0.000 1.134 33 T CA 0.283 62.398 62.100 0.025 0.000 1.051 33 T CB 0.219 68.976 68.868 -0.184 0.000 0.959 33 T HN 0.280 nan 8.240 nan 0.000 0.525 34 G N 0.838 109.726 108.800 0.146 0.000 3.233 34 G HA2 0.445 4.405 3.960 -0.000 0.000 0.234 34 G HA3 0.445 4.405 3.960 -0.000 0.000 0.234 34 G C 0.293 175.301 174.900 0.180 0.000 1.137 34 G CA 0.109 45.340 45.100 0.218 0.000 0.763 34 G HN 0.754 nan 8.290 nan 0.000 0.549 35 S N -1.985 113.772 115.700 0.095 0.000 2.705 35 S HA 0.657 5.127 4.470 -0.000 0.000 0.280 35 S C -0.023 174.597 174.600 0.034 0.000 1.174 35 S CA -0.296 57.946 58.200 0.069 0.000 0.823 35 S CB 1.827 65.127 63.200 0.166 0.000 1.162 35 S HN -0.078 nan 8.310 nan 0.000 0.487 36 S N 0.142 115.876 115.700 0.057 0.000 2.847 36 S HA 0.362 4.831 4.470 -0.000 0.000 0.254 36 S C -0.310 174.369 174.600 0.131 0.000 1.039 36 S CA -0.529 57.708 58.200 0.061 0.000 1.113 36 S CB -0.225 62.990 63.200 0.025 0.000 1.092 36 S HN 0.637 nan 8.310 nan 0.000 0.620 37 N N 1.563 120.372 118.700 0.181 0.000 2.430 37 N HA 0.321 5.061 4.740 -0.000 0.000 0.292 37 N C -1.570 174.076 175.510 0.227 0.000 1.051 37 N CA -0.299 52.888 53.050 0.229 0.000 0.917 37 N CB 1.074 39.757 38.487 0.327 0.000 1.164 37 N HN 0.117 nan 8.380 nan 0.000 0.484 38 F N 2.737 122.712 119.950 0.041 0.000 2.434 38 F HA 0.396 4.922 4.527 -0.000 0.000 0.358 38 F C -0.322 175.431 175.800 -0.077 0.000 1.136 38 F CA -1.412 56.566 58.000 -0.038 0.000 1.157 38 F CB -0.291 38.697 39.000 -0.019 0.000 1.167 38 F HN 0.378 nan 8.300 nan 0.000 0.539 39 A N 6.341 128.961 122.820 -0.332 0.000 2.356 39 A HA 0.766 5.086 4.320 -0.000 0.000 0.310 39 A C -1.333 175.959 177.584 -0.488 0.000 1.075 39 A CA -0.365 51.319 52.037 -0.588 0.000 0.746 39 A CB 1.318 19.624 19.000 -1.157 0.000 1.221 39 A HN 1.072 nan 8.150 nan 0.000 0.443 40 V N 0.228 119.901 119.914 -0.402 0.000 2.760 40 V HA 0.884 5.003 4.120 -0.000 0.000 0.309 40 V C 0.372 176.494 176.094 0.045 0.000 1.077 40 V CA -0.220 61.981 62.300 -0.164 0.000 0.910 40 V CB 1.147 32.783 31.823 -0.312 0.000 1.008 40 V HN 1.705 nan 8.190 nan 0.000 0.424 41 G N 2.564 111.491 108.800 0.212 0.000 2.138 41 G HA2 0.437 4.396 3.960 -0.000 0.000 0.244 41 G HA3 0.437 4.396 3.960 -0.000 0.000 0.244 41 G C 0.659 175.667 174.900 0.180 0.000 1.166 41 G CA 0.325 45.528 45.100 0.171 0.000 0.902 41 G HN 2.043 nan 8.290 nan 0.000 0.460 42 A N 1.782 124.683 122.820 0.135 0.000 2.603 42 A HA 0.786 5.105 4.320 -0.000 0.000 0.277 42 A C 0.865 178.454 177.584 0.009 0.000 1.158 42 A CA 0.860 52.987 52.037 0.150 0.000 0.962 42 A CB 0.276 19.338 19.000 0.104 0.000 1.189 42 A HN 1.849 nan 8.150 nan 0.000 0.552 43 A N 0.381 123.060 122.820 -0.236 0.000 2.587 43 A HA 0.749 5.068 4.320 -0.000 0.000 0.293 43 A C -3.064 173.963 177.584 -0.929 0.000 1.087 43 A CA -1.522 50.211 52.037 -0.505 0.000 0.692 43 A CB 0.942 19.816 19.000 -0.210 0.000 1.291 43 A HN -0.025 nan 8.150 nan 0.000 0.407 44 P HA 0.087 nan 4.420 nan 0.000 0.226 44 P C -0.310 176.795 177.300 -0.326 0.000 1.783 44 P CA 0.276 62.933 63.100 -0.738 0.000 0.980 44 P CB -0.982 30.464 31.700 -0.424 0.000 1.967 45 H N 3.613 122.464 119.070 -0.366 0.000 2.928 45 H HA 0.040 4.595 4.556 -0.000 0.000 0.338 45 H C -0.834 174.342 175.328 -0.253 0.000 1.047 45 H CA -0.772 55.104 56.048 -0.287 0.000 1.435 45 H CB 0.829 30.429 29.762 -0.270 0.000 1.428 45 H HN 0.117 nan 8.280 nan 0.000 0.590 46 P HA -0.173 nan 4.420 nan 0.000 0.222 46 P C 0.810 178.156 177.300 0.076 0.000 1.147 46 P CA 0.962 63.947 63.100 -0.192 0.000 0.790 46 P CB 0.157 31.710 31.700 -0.245 0.000 0.780 47 F N -0.316 119.668 119.950 0.056 0.000 2.604 47 F HA 0.084 4.611 4.527 -0.000 0.000 0.298 47 F C 1.527 177.235 175.800 -0.153 0.000 1.131 47 F CA -0.360 57.638 58.000 -0.004 0.000 1.457 47 F CB -1.226 37.829 39.000 0.092 0.000 1.095 47 F HN -0.145 nan 8.300 nan 0.000 0.574 48 L N 0.203 121.442 121.223 0.026 0.000 2.292 48 L HA 0.173 4.513 4.340 -0.000 0.000 0.284 48 L C 1.696 178.540 176.870 -0.043 0.000 1.065 48 L CA -0.380 54.404 54.840 -0.093 0.000 0.806 48 L CB 1.008 42.962 42.059 -0.176 0.000 1.175 48 L HN 0.113 nan 8.230 nan 0.000 0.431 49 H N 2.922 121.957 119.070 -0.058 0.000 2.462 49 H HA 0.126 4.682 4.556 -0.000 0.000 0.292 49 H C 0.191 175.510 175.328 -0.015 0.000 1.049 49 H CA 0.830 56.858 56.048 -0.035 0.000 1.334 49 H CB 0.487 30.210 29.762 -0.064 0.000 1.404 49 H HN 0.519 nan 8.280 nan 0.000 0.544 50 R N -0.798 119.777 120.500 0.124 0.000 2.663 50 R HA 0.303 4.643 4.340 -0.000 0.000 0.267 50 R C -1.767 174.590 176.300 0.096 0.000 1.038 50 R CA -0.759 55.351 56.100 0.017 0.000 0.886 50 R CB 2.260 32.557 30.300 -0.006 0.000 1.249 50 R HN 0.043 nan 8.270 nan 0.000 0.463 51 Y N -1.513 118.784 120.300 -0.006 0.000 2.624 51 Y HA 0.437 4.987 4.550 -0.000 0.000 0.334 51 Y C -1.552 174.397 175.900 0.082 0.000 1.155 51 Y CA -1.473 56.632 58.100 0.008 0.000 1.046 51 Y CB 0.571 39.011 38.460 -0.034 0.000 1.316 51 Y HN 0.523 nan 8.280 nan 0.000 0.457 52 Y N 2.945 123.293 120.300 0.080 0.000 2.436 52 Y HA 0.327 4.877 4.550 -0.000 0.000 0.336 52 Y C -0.454 175.464 175.900 0.029 0.000 1.049 52 Y CA -0.767 57.337 58.100 0.006 0.000 1.294 52 Y CB 0.836 39.293 38.460 -0.004 0.000 1.179 52 Y HN 0.716 nan 8.280 nan 0.000 0.520 53 Q N 7.220 126.961 119.800 -0.098 0.000 2.509 53 Q HA 0.258 4.598 4.340 -0.000 0.000 0.236 53 Q C 0.910 176.659 176.000 -0.418 0.000 1.073 53 Q CA -0.377 55.300 55.803 -0.210 0.000 0.867 53 Q CB 0.870 29.526 28.738 -0.137 0.000 1.181 53 Q HN 0.798 nan 8.270 nan 0.000 0.526 54 R N 1.041 121.106 120.500 -0.725 0.000 2.152 54 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 54 R C 2.134 178.141 176.300 -0.487 0.000 1.117 54 R CA 1.226 56.789 56.100 -0.895 0.000 0.981 54 R CB 0.152 29.687 30.300 -1.275 0.000 0.870 54 R HN 0.599 nan 8.270 nan 0.000 0.451 55 Q N 0.911 120.519 119.800 -0.321 0.000 2.291 55 Q HA -0.135 4.205 4.340 -0.000 0.000 0.205 55 Q C 1.537 177.476 176.000 -0.101 0.000 0.970 55 Q CA 1.381 57.080 55.803 -0.173 0.000 0.876 55 Q CB -0.098 28.567 28.738 -0.121 0.000 0.935 55 Q HN 0.425 nan 8.270 nan 0.000 0.455 56 L N 1.020 122.180 121.223 -0.104 0.000 2.591 56 L HA 0.187 4.527 4.340 -0.000 0.000 0.228 56 L C 0.952 177.820 176.870 -0.003 0.000 1.133 56 L CA -0.096 54.718 54.840 -0.045 0.000 0.880 56 L CB 0.314 42.347 42.059 -0.042 0.000 1.033 56 L HN 0.011 nan 8.230 nan 0.000 0.450 57 S N -0.729 114.976 115.700 0.007 0.000 2.433 57 S HA 0.195 4.665 4.470 -0.000 0.000 0.310 57 S C 1.185 175.853 174.600 0.113 0.000 1.097 57 S CA -0.514 57.739 58.200 0.088 0.000 1.103 57 S CB 1.323 64.626 63.200 0.173 0.000 0.992 57 S HN 0.288 nan 8.310 nan 0.000 0.469 58 S N 3.016 118.773 115.700 0.095 0.000 2.453 58 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 58 S C 1.451 176.114 174.600 0.104 0.000 1.005 58 S CA 1.154 59.406 58.200 0.087 0.000 0.949 58 S CB -0.700 62.535 63.200 0.059 0.000 0.774 58 S HN 0.846 nan 8.310 nan 0.000 0.510 59 T N -2.262 112.368 114.554 0.127 0.000 3.086 59 T HA 0.219 4.569 4.350 -0.000 0.000 0.250 59 T C 0.293 175.076 174.700 0.138 0.000 1.074 59 T CA -0.581 61.586 62.100 0.110 0.000 0.988 59 T CB -0.707 68.219 68.868 0.096 0.000 0.988 59 T HN 0.430 nan 8.240 nan 0.000 0.530 60 Y N 3.345 123.697 120.300 0.086 0.000 2.610 60 Y HA 0.345 4.894 4.550 -0.000 0.000 0.332 60 Y C 0.107 176.048 175.900 0.068 0.000 1.201 60 Y CA -0.691 57.468 58.100 0.099 0.000 1.465 60 Y CB 0.369 38.870 38.460 0.069 0.000 1.283 60 Y HN 0.070 nan 8.280 nan 0.000 0.563 61 R N 4.791 124.760 120.500 -0.885 0.000 2.538 61 R HA 0.183 4.523 4.340 -0.000 0.000 0.292 61 R C -1.547 174.225 176.300 -0.881 0.000 1.008 61 R CA -1.079 54.585 56.100 -0.727 0.000 0.896 61 R CB 1.367 31.499 30.300 -0.280 0.000 1.187 61 R HN 0.638 nan 8.270 nan 0.000 0.440 62 D N 2.694 122.735 120.400 -0.598 0.000 2.350 62 D HA 0.092 4.731 4.640 -0.000 0.000 0.249 62 D C 0.546 176.794 176.300 -0.086 0.000 1.119 62 D CA -0.020 53.860 54.000 -0.199 0.000 0.886 62 D CB 1.323 42.153 40.800 0.050 0.000 1.195 62 D HN 0.490 nan 8.370 nan 0.000 0.437 63 L N 3.012 124.227 121.223 -0.012 0.000 2.585 63 L HA 0.202 4.541 4.340 -0.000 0.000 0.226 63 L C 0.728 177.615 176.870 0.029 0.000 1.113 63 L CA -0.108 54.737 54.840 0.008 0.000 0.876 63 L CB 0.027 42.103 42.059 0.029 0.000 1.072 63 L HN 0.455 nan 8.230 nan 0.000 0.468 64 R N 0.825 121.353 120.500 0.046 0.000 3.336 64 R HA -0.191 4.149 4.340 -0.000 0.000 0.260 64 R C -0.156 176.170 176.300 0.045 0.000 1.032 64 R CA 0.628 56.756 56.100 0.047 0.000 0.693 64 R CB -1.567 28.753 30.300 0.033 0.000 1.134 64 R HN 0.223 nan 8.270 nan 0.000 0.433 65 K N -0.130 120.304 120.400 0.056 0.000 2.543 65 K HA 0.476 4.795 4.320 -0.000 0.000 0.255 65 K C -0.209 176.432 176.600 0.068 0.000 0.934 65 K CA -0.148 56.170 56.287 0.052 0.000 0.810 65 K CB 1.832 34.360 32.500 0.047 0.000 1.315 65 K HN 0.153 nan 8.250 nan 0.000 0.433 66 G N 1.076 109.912 108.800 0.060 0.000 2.502 66 G HA2 0.624 4.583 3.960 -0.000 0.000 0.305 66 G HA3 0.624 4.583 3.960 -0.000 0.000 0.305 66 G C -0.714 174.222 174.900 0.060 0.000 1.190 66 G CA -0.561 44.581 45.100 0.070 0.000 0.933 66 G HN 0.508 nan 8.290 nan 0.000 0.503 67 V N -2.284 117.664 119.914 0.056 0.000 2.841 67 V HA 0.752 4.872 4.120 -0.000 0.000 0.310 67 V C -1.603 174.423 176.094 -0.114 0.000 1.090 67 V CA -1.287 61.002 62.300 -0.018 0.000 0.930 67 V CB 1.499 33.325 31.823 0.005 0.000 1.014 67 V HN 0.777 nan 8.190 nan 0.000 0.425 68 Y N 2.901 123.008 120.300 -0.322 0.000 2.406 68 Y HA 0.814 5.364 4.550 -0.000 0.000 0.340 68 Y C -1.020 174.533 175.900 -0.580 0.000 0.975 68 Y CA -1.022 56.833 58.100 -0.409 0.000 1.056 68 Y CB 2.366 40.681 38.460 -0.241 0.000 1.210 68 Y HN 0.642 nan 8.280 nan 0.000 0.448 69 V N 8.753 128.074 119.914 -0.988 0.000 2.398 69 V HA 0.394 4.514 4.120 -0.000 0.000 0.282 69 V C -2.492 173.058 176.094 -0.906 0.000 1.014 69 V CA -1.702 60.009 62.300 -0.982 0.000 0.838 69 V CB 1.265 32.113 31.823 -1.624 0.000 1.018 69 V HN 0.629 nan 8.190 nan 0.000 0.432 70 P HA 0.511 nan 4.420 nan 0.000 0.281 70 P C -1.347 175.623 177.300 -0.550 0.000 1.249 70 P CA -0.229 62.680 63.100 -0.318 0.000 0.810 70 P CB 0.908 32.608 31.700 0.000 0.000 1.008 71 Y N -1.742 118.570 120.300 0.021 0.000 2.662 71 Y HA 0.397 4.947 4.550 -0.001 0.000 0.335 71 Y C 1.054 176.985 175.900 0.052 0.000 1.066 71 Y CA -0.918 57.214 58.100 0.052 0.000 1.116 71 Y CB 0.759 39.270 38.460 0.085 0.000 1.308 71 Y HN 0.079 nan 8.280 nan 0.000 0.502 72 T N 3.526 118.219 114.554 0.232 0.000 2.769 72 T HA 0.053 4.402 4.350 -0.000 0.000 0.293 72 T C -0.836 173.951 174.700 0.146 0.000 0.931 72 T CA -0.014 62.171 62.100 0.142 0.000 1.139 72 T CB -0.356 68.571 68.868 0.098 0.000 0.881 72 T HN 0.412 nan 8.240 nan 0.000 0.532 73 Q N 1.529 121.403 119.800 0.123 0.000 2.474 73 Q HA -0.136 4.204 4.340 -0.000 0.000 0.282 73 Q C 0.338 176.434 176.000 0.161 0.000 1.323 73 Q CA 1.499 57.373 55.803 0.117 0.000 0.820 73 Q CB -1.471 27.319 28.738 0.087 0.000 0.914 73 Q HN 1.423 nan 8.270 nan 0.000 0.304 74 G N 1.007 109.909 108.800 0.171 0.000 2.525 74 G HA2 0.246 4.206 3.960 -0.000 0.000 0.685 74 G HA3 0.246 4.206 3.960 -0.000 0.000 0.685 74 G C -1.017 174.041 174.900 0.263 0.000 1.290 74 G CA 0.247 45.475 45.100 0.212 0.000 0.915 74 G HN 1.115 nan 8.290 nan 0.000 0.548 75 K N -1.790 118.759 120.400 0.248 0.000 2.931 75 K HA 0.671 4.990 4.320 -0.000 0.000 0.292 75 K C -0.984 175.578 176.600 -0.064 0.000 1.077 75 K CA -0.502 55.776 56.287 -0.015 0.000 0.829 75 K CB 0.346 32.644 32.500 -0.336 0.000 1.488 75 K HN 2.024 nan 8.250 nan 0.000 0.358 76 W N 0.744 121.779 121.300 -0.442 0.000 3.033 76 W HA 0.797 5.457 4.660 -0.000 0.000 0.336 76 W C -1.498 174.687 176.519 -0.557 0.000 1.173 76 W CA -0.527 56.470 57.345 -0.581 0.000 1.185 76 W CB 1.602 30.465 29.460 -0.996 0.000 1.425 76 W HN 0.988 nan 8.180 nan 0.000 0.536 77 E N 1.472 121.618 120.200 -0.090 0.000 2.356 77 E HA 0.679 5.029 4.350 -0.000 0.000 0.275 77 E C -0.960 175.744 176.600 0.172 0.000 0.904 77 E CA -0.576 55.732 56.400 -0.152 0.000 0.757 77 E CB 2.272 31.835 29.700 -0.229 0.000 1.232 77 E HN 0.859 nan 8.360 nan 0.000 0.442 78 G N 1.984 110.898 108.800 0.189 0.000 2.606 78 G HA2 0.362 4.322 3.960 -0.000 0.000 0.300 78 G HA3 0.362 4.322 3.960 -0.000 0.000 0.300 78 G C -1.510 173.492 174.900 0.170 0.000 1.360 78 G CA -0.764 44.469 45.100 0.221 0.000 0.783 78 G HN 0.492 nan 8.290 nan 0.000 0.484 79 E N 0.041 120.336 120.200 0.158 0.000 2.158 79 E HA 0.474 4.824 4.350 -0.000 0.000 0.271 79 E C -0.518 176.186 176.600 0.173 0.000 0.911 79 E CA -0.489 55.997 56.400 0.143 0.000 0.767 79 E CB 2.468 32.242 29.700 0.122 0.000 1.120 79 E HN 0.274 nan 8.360 nan 0.000 0.405 80 L N 2.162 123.479 121.223 0.157 0.000 2.395 80 L HA 0.663 5.002 4.340 -0.000 0.000 0.269 80 L C 0.701 177.666 176.870 0.159 0.000 1.133 80 L CA -0.089 54.846 54.840 0.157 0.000 0.812 80 L CB 1.022 43.156 42.059 0.126 0.000 1.125 80 L HN 0.688 nan 8.230 nan 0.000 0.452 81 G N 0.115 109.011 108.800 0.160 0.000 2.550 81 G HA2 0.589 4.549 3.960 -0.000 0.000 0.293 81 G HA3 0.589 4.549 3.960 -0.000 0.000 0.293 81 G C -1.254 173.697 174.900 0.086 0.000 1.402 81 G CA -0.122 45.030 45.100 0.086 0.000 0.784 81 G HN 0.579 nan 8.290 nan 0.000 0.482 82 T N -2.094 112.459 114.554 -0.002 0.000 2.916 82 T HA 0.808 5.158 4.350 -0.000 0.000 0.292 82 T C -1.336 173.420 174.700 0.094 0.000 1.064 82 T CA -0.613 61.527 62.100 0.067 0.000 1.011 82 T CB 2.899 71.783 68.868 0.027 0.000 1.152 82 T HN 0.672 nan 8.240 nan 0.000 0.510 83 D N -0.550 119.941 120.400 0.151 0.000 2.725 83 D HA 0.290 4.930 4.640 -0.000 0.000 0.292 83 D C -1.190 175.199 176.300 0.148 0.000 1.288 83 D CA -0.617 53.494 54.000 0.184 0.000 0.784 83 D CB 1.614 42.608 40.800 0.324 0.000 1.308 83 D HN 0.677 nan 8.370 nan 0.000 0.429 84 L N 1.050 122.352 121.223 0.132 0.000 2.305 84 L HA 0.539 4.879 4.340 -0.000 0.000 0.281 84 L C -0.217 176.721 176.870 0.113 0.000 1.085 84 L CA -0.659 54.241 54.840 0.101 0.000 0.813 84 L CB 1.267 43.371 42.059 0.076 0.000 1.157 84 L HN 0.083 nan 8.230 nan 0.000 0.436 85 V N 2.331 122.316 119.914 0.117 0.000 2.588 85 V HA 0.471 4.591 4.120 -0.000 0.000 0.304 85 V C -0.186 175.968 176.094 0.100 0.000 1.042 85 V CA -0.395 61.981 62.300 0.127 0.000 0.877 85 V CB 1.971 33.919 31.823 0.209 0.000 0.996 85 V HN 0.837 nan 8.190 nan 0.000 0.425 86 S N 4.183 119.915 115.700 0.053 0.000 2.715 86 S HA 0.757 5.227 4.470 -0.000 0.000 0.307 86 S C -0.622 173.979 174.600 0.003 0.000 1.119 86 S CA -0.640 57.581 58.200 0.036 0.000 0.937 86 S CB 1.866 65.074 63.200 0.013 0.000 1.150 86 S HN 0.568 nan 8.310 nan 0.000 0.521 87 I N 2.245 122.819 120.570 0.006 0.000 2.495 87 I HA 0.269 4.439 4.170 -0.000 0.000 0.277 87 I C -2.142 173.956 176.117 -0.032 0.000 1.045 87 I CA -2.100 59.193 61.300 -0.011 0.000 1.135 87 I CB 1.685 39.693 38.000 0.013 0.000 1.241 87 I HN 0.355 nan 8.210 nan 0.000 0.469 88 P HA -0.205 nan 4.420 nan 0.000 0.217 88 P C 0.639 177.742 177.300 -0.329 0.000 1.158 88 P CA 1.686 64.637 63.100 -0.248 0.000 0.887 88 P CB 0.025 31.507 31.700 -0.363 0.000 0.792 89 H N -1.343 117.748 119.070 0.036 0.000 2.579 89 H HA 0.505 5.061 4.556 -0.000 0.000 0.289 89 H C 1.053 176.417 175.328 0.059 0.000 1.270 89 H CA 0.108 56.183 56.048 0.045 0.000 1.060 89 H CB -0.202 29.584 29.762 0.040 0.000 1.554 89 H HN 0.132 nan 8.280 nan 0.000 0.515 90 G N 0.964 109.834 108.800 0.115 0.000 3.183 90 G HA2 0.333 4.293 3.960 -0.000 0.000 0.247 90 G HA3 0.333 4.293 3.960 -0.000 0.000 0.247 90 G C -2.660 172.306 174.900 0.109 0.000 1.211 90 G CA -1.254 43.921 45.100 0.125 0.000 0.835 90 G HN -0.054 nan 8.290 nan 0.000 0.604 91 P HA 0.177 nan 4.420 nan 0.000 0.274 91 P C -0.814 176.514 177.300 0.046 0.000 1.237 91 P CA -0.285 62.869 63.100 0.089 0.000 0.793 91 P CB 0.934 32.688 31.700 0.091 0.000 0.977 92 N N 0.562 119.280 118.700 0.031 0.000 3.298 92 N HA 0.291 5.031 4.740 -0.000 0.000 0.292 92 N C -0.595 174.918 175.510 0.006 0.000 1.271 92 N CA -0.208 52.850 53.050 0.013 0.000 1.184 92 N CB -0.622 37.871 38.487 0.009 0.000 1.452 92 N HN 0.202 nan 8.380 nan 0.000 0.534 93 V N -2.184 117.730 119.914 0.001 0.000 3.159 93 V HA 0.726 4.846 4.120 -0.000 0.000 0.308 93 V C -0.226 175.861 176.094 -0.012 0.000 1.190 93 V CA -0.752 61.538 62.300 -0.015 0.000 1.037 93 V CB 2.001 33.800 31.823 -0.039 0.000 1.060 93 V HN 0.044 nan 8.190 nan 0.000 0.437 94 T N 1.890 116.431 114.554 -0.021 0.000 2.886 94 T HA 0.796 5.145 4.350 -0.000 0.000 0.292 94 T C -0.650 174.033 174.700 -0.029 0.000 1.012 94 T CA -0.293 61.803 62.100 -0.006 0.000 0.982 94 T CB 1.547 70.418 68.868 0.005 0.000 1.018 94 T HN 1.718 nan 8.240 nan 0.000 0.451 95 V N 1.034 120.936 119.914 -0.019 0.000 2.925 95 V HA 0.733 4.852 4.120 -0.000 0.000 0.311 95 V C -0.513 175.578 176.094 -0.004 0.000 1.104 95 V CA -1.528 60.736 62.300 -0.059 0.000 0.954 95 V CB 1.972 33.687 31.823 -0.181 0.000 1.022 95 V HN 0.849 nan 8.190 nan 0.000 0.427 96 R N 2.445 122.936 120.500 -0.015 0.000 2.216 96 R HA 0.759 5.099 4.340 -0.000 0.000 0.332 96 R C -0.166 176.151 176.300 0.028 0.000 1.056 96 R CA 0.458 56.572 56.100 0.023 0.000 0.901 96 R CB 0.610 30.915 30.300 0.009 0.000 1.039 96 R HN 1.258 nan 8.270 nan 0.000 0.456 97 A N 4.345 127.228 122.820 0.105 0.000 2.380 97 A HA 0.422 4.742 4.320 -0.000 0.000 0.315 97 A C -0.868 176.836 177.584 0.200 0.000 1.101 97 A CA -1.078 51.058 52.037 0.164 0.000 0.771 97 A CB 1.109 20.312 19.000 0.338 0.000 1.287 97 A HN 0.800 nan 8.150 nan 0.000 0.436 98 N N 0.419 119.238 118.700 0.198 0.000 2.454 98 N HA 0.299 5.039 4.740 -0.000 0.000 0.254 98 N C -0.825 174.853 175.510 0.281 0.000 1.228 98 N CA 0.779 53.950 53.050 0.203 0.000 0.900 98 N CB 0.509 39.099 38.487 0.173 0.000 1.089 98 N HN 0.520 nan 8.380 nan 0.000 0.449 99 I N 0.702 121.385 120.570 0.189 0.000 2.534 99 I HA 0.280 4.450 4.170 -0.000 0.000 0.288 99 I C -0.392 175.763 176.117 0.064 0.000 1.077 99 I CA -0.986 60.340 61.300 0.043 0.000 1.051 99 I CB 1.942 39.916 38.000 -0.043 0.000 1.234 99 I HN 0.373 nan 8.210 nan 0.000 0.425 100 A N 5.047 127.859 122.820 -0.014 0.000 2.310 100 A HA 0.737 5.056 4.320 -0.000 0.000 0.300 100 A C 0.361 177.941 177.584 -0.007 0.000 1.269 100 A CA -0.385 51.689 52.037 0.061 0.000 0.909 100 A CB 0.365 19.455 19.000 0.150 0.000 1.144 100 A HN 0.808 nan 8.150 nan 0.000 0.540 101 A N 4.025 126.917 122.820 0.119 0.000 2.410 101 A HA 0.509 4.829 4.320 -0.000 0.000 0.292 101 A C 0.111 177.755 177.584 0.100 0.000 1.232 101 A CA -0.246 51.872 52.037 0.134 0.000 0.893 101 A CB -0.500 18.596 19.000 0.159 0.000 1.131 101 A HN 0.765 nan 8.150 nan 0.000 0.530 102 I N 3.523 124.127 120.570 0.057 0.000 2.436 102 I HA 0.093 4.262 4.170 -0.000 0.000 0.289 102 I C 1.451 177.631 176.117 0.104 0.000 1.083 102 I CA 0.279 61.627 61.300 0.081 0.000 1.372 102 I CB 1.065 39.074 38.000 0.015 0.000 1.408 102 I HN 0.829 nan 8.210 nan 0.000 0.516 103 T N 0.865 115.478 114.554 0.098 0.000 2.971 103 T HA 0.226 4.576 4.350 -0.000 0.000 0.252 103 T C 0.342 175.077 174.700 0.059 0.000 1.022 103 T CA -0.221 61.914 62.100 0.059 0.000 0.980 103 T CB 0.381 69.278 68.868 0.048 0.000 1.044 103 T HN 0.614 nan 8.240 nan 0.000 0.501 104 E N 0.806 121.049 120.200 0.071 0.000 2.352 104 E HA 0.540 4.890 4.350 -0.000 0.000 0.280 104 E C -1.534 175.089 176.600 0.039 0.000 0.930 104 E CA -0.633 55.802 56.400 0.060 0.000 0.765 104 E CB 2.012 31.733 29.700 0.036 0.000 1.219 104 E HN 0.327 nan 8.360 nan 0.000 0.434 105 S N 2.379 118.115 115.700 0.060 0.000 2.615 105 S HA 0.606 5.076 4.470 -0.000 0.000 0.269 105 S C -1.609 173.033 174.600 0.071 0.000 1.161 105 S CA -0.999 57.210 58.200 0.016 0.000 0.817 105 S CB 1.849 65.017 63.200 -0.053 0.000 1.131 105 S HN 0.480 nan 8.310 nan 0.000 0.467 106 D N -0.073 120.379 120.400 0.087 0.000 2.855 106 D HA 0.432 5.072 4.640 -0.000 0.000 0.241 106 D C -0.990 175.411 176.300 0.168 0.000 1.277 106 D CA -0.396 53.678 54.000 0.123 0.000 0.918 106 D CB 1.113 41.972 40.800 0.098 0.000 1.462 106 D HN 0.733 nan 8.370 nan 0.000 0.559 107 K N 2.081 122.584 120.400 0.172 0.000 3.035 107 K HA -0.255 4.065 4.320 -0.000 0.000 0.262 107 K C -0.009 176.681 176.600 0.151 0.000 1.024 107 K CA 0.629 57.012 56.287 0.160 0.000 0.748 107 K CB -1.145 31.432 32.500 0.128 0.000 1.247 107 K HN 0.460 nan 8.250 nan 0.000 0.482 108 F N 0.052 119.971 119.950 -0.052 0.000 2.482 108 F HA 0.271 4.797 4.527 -0.001 0.000 0.278 108 F C 0.614 176.307 175.800 -0.179 0.000 0.969 108 F CA 0.003 57.899 58.000 -0.174 0.000 1.223 108 F CB 0.319 39.120 39.000 -0.331 0.000 1.140 108 F HN -0.094 nan 8.300 nan 0.000 0.672 109 F N 1.967 121.921 119.950 0.006 0.000 2.450 109 F HA 0.305 4.832 4.527 -0.000 0.000 0.339 109 F C 0.126 175.852 175.800 -0.125 0.000 1.146 109 F CA -0.407 57.434 58.000 -0.266 0.000 1.267 109 F CB 0.085 38.942 39.000 -0.238 0.000 1.178 109 F HN -0.225 nan 8.300 nan 0.000 0.585 110 I N 2.277 122.735 120.570 -0.186 0.000 2.354 110 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 110 I C -0.130 175.748 176.117 -0.398 0.000 0.989 110 I CA -0.892 60.275 61.300 -0.222 0.000 1.188 110 I CB 1.189 39.043 38.000 -0.243 0.000 1.342 110 I HN 0.447 nan 8.210 nan 0.000 0.457 111 N N 4.605 122.863 118.700 -0.737 0.000 2.438 111 N HA 0.198 4.938 4.740 -0.000 0.000 0.267 111 N C 0.790 175.977 175.510 -0.538 0.000 1.222 111 N CA 1.456 53.802 53.050 -1.173 0.000 0.930 111 N CB 0.647 38.333 38.487 -1.335 0.000 1.083 111 N HN 0.874 nan 8.380 nan 0.000 0.476 112 G N 1.464 110.028 108.800 -0.394 0.000 2.195 112 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.224 112 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.224 112 G C 0.192 175.002 174.900 -0.151 0.000 0.990 112 G CA 0.311 45.282 45.100 -0.215 0.000 0.639 112 G HN 0.955 nan 8.290 nan 0.000 0.514 113 S N -0.617 114.938 115.700 -0.241 0.000 2.632 113 S HA 0.516 4.986 4.470 -0.000 0.000 0.267 113 S C 0.685 175.148 174.600 -0.228 0.000 1.276 113 S CA 0.322 58.348 58.200 -0.290 0.000 0.998 113 S CB 1.637 64.457 63.200 -0.634 0.000 0.953 113 S HN 0.399 nan 8.310 nan 0.000 0.547 114 N N 0.755 119.275 118.700 -0.299 0.000 2.282 114 N HA 0.152 4.891 4.740 -0.000 0.000 0.240 114 N C -0.642 174.522 175.510 -0.576 0.000 1.182 114 N CA -0.519 52.280 53.050 -0.418 0.000 0.874 114 N CB 0.332 38.606 38.487 -0.355 0.000 1.126 114 N HN 0.833 nan 8.380 nan 0.000 0.516 115 W N 0.084 121.119 121.300 -0.442 0.000 2.706 115 W HA 0.518 5.178 4.660 -0.000 0.000 0.346 115 W C -0.711 175.743 176.519 -0.108 0.000 1.071 115 W CA -0.634 56.491 57.345 -0.367 0.000 1.206 115 W CB 0.724 29.985 29.460 -0.332 0.000 1.413 115 W HN -0.142 nan 8.180 nan 0.000 0.542 116 E N 1.174 121.553 120.200 0.299 0.000 2.641 116 E HA 0.358 4.707 4.350 -0.000 0.000 0.224 116 E C 0.423 177.276 176.600 0.422 0.000 0.951 116 E CA 0.000 56.506 56.400 0.176 0.000 1.102 116 E CB 1.482 31.209 29.700 0.045 0.000 1.091 116 E HN 0.662 nan 8.360 nan 0.000 0.507 117 G N 0.677 109.817 108.800 0.567 0.000 2.550 117 G HA2 0.589 4.548 3.960 -0.000 0.000 0.293 117 G HA3 0.589 4.548 3.960 -0.000 0.000 0.293 117 G C -1.599 173.410 174.900 0.181 0.000 1.402 117 G CA -0.834 44.479 45.100 0.356 0.000 0.784 117 G HN 0.127 nan 8.290 nan 0.000 0.482 118 I N -2.081 118.528 120.570 0.065 0.000 2.582 118 I HA 0.803 4.973 4.170 -0.000 0.000 0.292 118 I C -1.544 174.630 176.117 0.095 0.000 1.066 118 I CA -1.299 59.982 61.300 -0.030 0.000 1.053 118 I CB 2.380 40.348 38.000 -0.054 0.000 1.241 118 I HN 0.455 nan 8.210 nan 0.000 0.421 119 L N 5.706 126.936 121.223 0.011 0.000 2.283 119 L HA 0.687 5.027 4.340 -0.000 0.000 0.281 119 L C 0.316 177.152 176.870 -0.058 0.000 1.033 119 L CA 0.049 54.873 54.840 -0.027 0.000 0.848 119 L CB 0.783 42.689 42.059 -0.256 0.000 1.226 119 L HN 0.836 nan 8.230 nan 0.000 0.429 120 G N 5.056 113.876 108.800 0.033 0.000 2.360 120 G HA2 0.375 4.335 3.960 -0.000 0.000 0.279 120 G HA3 0.375 4.335 3.960 -0.000 0.000 0.279 120 G C 0.435 175.327 174.900 -0.013 0.000 1.189 120 G CA -0.374 44.742 45.100 0.025 0.000 0.941 120 G HN 0.734 nan 8.290 nan 0.000 0.445 121 L N 1.917 123.095 121.223 -0.076 0.000 2.640 121 L HA 0.269 4.609 4.340 -0.000 0.000 0.230 121 L C 1.856 178.706 176.870 -0.034 0.000 1.123 121 L CA -0.112 54.640 54.840 -0.146 0.000 0.900 121 L CB 0.042 41.818 42.059 -0.472 0.000 1.146 121 L HN 0.600 nan 8.230 nan 0.000 0.484 122 A N -0.834 121.944 122.820 -0.070 0.000 2.275 122 A HA 0.430 4.750 4.320 -0.000 0.000 0.282 122 A C -0.753 176.617 177.584 -0.357 0.000 1.275 122 A CA -0.082 51.733 52.037 -0.370 0.000 0.842 122 A CB 0.093 18.942 19.000 -0.252 0.000 1.280 122 A HN 0.077 nan 8.150 nan 0.000 0.508 123 Y N -2.089 118.111 120.300 -0.168 0.000 2.458 123 Y HA 0.462 5.011 4.550 -0.000 0.000 0.322 123 Y C 1.624 177.520 175.900 -0.007 0.000 1.259 123 Y CA 0.189 58.257 58.100 -0.053 0.000 1.302 123 Y CB 1.043 39.474 38.460 -0.048 0.000 1.314 123 Y HN 0.651 nan 8.280 nan 0.000 0.509 124 A N 0.110 123.059 122.820 0.216 0.000 2.024 124 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 124 A C 1.950 179.600 177.584 0.110 0.000 1.164 124 A CA 1.873 53.991 52.037 0.134 0.000 0.643 124 A CB -0.689 18.383 19.000 0.119 0.000 0.806 124 A HN 0.942 nan 8.150 nan 0.000 0.451 125 E N -0.068 120.212 120.200 0.133 0.000 2.160 125 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 125 E C 1.516 178.182 176.600 0.110 0.000 0.991 125 E CA 1.495 57.967 56.400 0.120 0.000 0.810 125 E CB -0.185 29.611 29.700 0.160 0.000 0.742 125 E HN 0.870 nan 8.360 nan 0.000 0.466 126 I N -2.838 117.768 120.570 0.061 0.000 3.941 126 I HA 0.377 4.547 4.170 -0.000 0.000 0.335 126 I C 0.531 176.645 176.117 -0.004 0.000 1.402 126 I CA -0.587 60.700 61.300 -0.020 0.000 1.112 126 I CB 0.403 38.229 38.000 -0.290 0.000 1.043 126 I HN -0.158 nan 8.210 nan 0.000 0.395 127 A N 1.911 124.755 122.820 0.040 0.000 2.425 127 A HA 0.529 4.849 4.320 -0.000 0.000 0.242 127 A C 0.158 177.777 177.584 0.058 0.000 1.077 127 A CA -0.114 51.963 52.037 0.067 0.000 0.781 127 A CB 0.358 19.410 19.000 0.086 0.000 1.020 127 A HN 0.547 nan 8.150 nan 0.000 0.494 128 R N 1.641 122.183 120.500 0.069 0.000 2.711 128 R HA 0.406 4.745 4.340 -0.000 0.000 0.284 128 R C -1.933 174.400 176.300 0.056 0.000 0.968 128 R CA -1.807 54.313 56.100 0.033 0.000 0.924 128 R CB 1.530 31.811 30.300 -0.031 0.000 1.162 128 R HN 0.538 nan 8.270 nan 0.000 0.465 129 P HA -0.074 nan 4.420 nan 0.000 0.229 129 P C -0.808 176.502 177.300 0.016 0.000 1.160 129 P CA 1.119 64.224 63.100 0.008 0.000 0.777 129 P CB 0.174 31.879 31.700 0.009 0.000 0.814 130 D N -2.344 118.075 120.400 0.032 0.000 2.665 130 D HA 0.072 4.712 4.640 -0.000 0.000 0.287 130 D C -0.088 176.239 176.300 0.046 0.000 1.266 130 D CA -0.665 53.355 54.000 0.034 0.000 0.830 130 D CB -0.308 40.507 40.800 0.026 0.000 1.356 130 D HN -0.306 nan 8.370 nan 0.000 0.437 131 D N -0.701 119.726 120.400 0.045 0.000 2.378 131 D HA -0.110 4.530 4.640 -0.000 0.000 0.227 131 D C 1.259 177.591 176.300 0.052 0.000 1.012 131 D CA 0.915 54.948 54.000 0.054 0.000 0.905 131 D CB -0.409 40.422 40.800 0.051 0.000 0.895 131 D HN 0.298 nan 8.370 nan 0.000 0.532 132 S N -0.603 115.124 115.700 0.045 0.000 2.496 132 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 132 S C 0.856 175.488 174.600 0.053 0.000 0.996 132 S CA -0.563 57.663 58.200 0.043 0.000 0.927 132 S CB -0.503 62.717 63.200 0.033 0.000 0.774 132 S HN 0.218 nan 8.310 nan 0.000 0.524 133 L N 3.235 124.497 121.223 0.064 0.000 2.407 133 L HA 0.336 4.676 4.340 -0.000 0.000 0.282 133 L C 0.230 177.153 176.870 0.089 0.000 1.110 133 L CA -0.039 54.849 54.840 0.079 0.000 0.863 133 L CB 0.153 42.268 42.059 0.094 0.000 1.207 133 L HN 0.275 nan 8.230 nan 0.000 0.454 134 E N 6.918 127.166 120.200 0.081 0.000 2.406 134 E HA 0.110 4.460 4.350 -0.000 0.000 0.258 134 E C -2.132 174.531 176.600 0.105 0.000 1.043 134 E CA -1.548 54.901 56.400 0.080 0.000 0.929 134 E CB 0.565 30.297 29.700 0.053 0.000 0.969 134 E HN 0.436 nan 8.360 nan 0.000 0.462 135 P HA -0.085 nan 4.420 nan 0.000 0.268 135 P C 0.044 177.432 177.300 0.147 0.000 1.208 135 P CA -0.030 63.160 63.100 0.150 0.000 0.777 135 P CB 0.364 32.143 31.700 0.132 0.000 0.875 136 F N 2.129 122.098 119.950 0.032 0.000 2.087 136 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 136 F C 1.935 177.707 175.800 -0.046 0.000 1.100 136 F CA 1.621 59.591 58.000 -0.049 0.000 1.226 136 F CB -0.694 38.191 39.000 -0.191 0.000 0.983 136 F HN 0.228 nan 8.300 nan 0.000 0.479 137 F N 1.230 121.125 119.950 -0.091 0.000 2.186 137 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 137 F C 2.047 177.748 175.800 -0.164 0.000 1.090 137 F CA 1.839 59.733 58.000 -0.177 0.000 1.307 137 F CB -0.562 38.422 39.000 -0.025 0.000 1.019 137 F HN -0.028 nan 8.300 nan 0.000 0.489 138 D N -0.462 119.985 120.400 0.079 0.000 2.104 138 D HA -0.183 4.456 4.640 -0.000 0.000 0.194 138 D C 2.426 178.660 176.300 -0.110 0.000 0.994 138 D CA 1.750 55.772 54.000 0.035 0.000 0.830 138 D CB -0.741 40.114 40.800 0.092 0.000 0.959 138 D HN 0.162 nan 8.370 nan 0.000 0.452 139 S N 0.298 115.891 115.700 -0.179 0.000 2.370 139 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 139 S C 1.831 176.213 174.600 -0.363 0.000 1.033 139 S CA 0.605 58.663 58.200 -0.236 0.000 1.011 139 S CB -0.407 62.656 63.200 -0.228 0.000 0.852 139 S HN 0.200 nan 8.310 nan 0.000 0.457 140 L N 1.865 122.716 121.223 -0.619 0.000 2.012 140 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 140 L C 2.208 178.802 176.870 -0.460 0.000 1.073 140 L CA 1.678 56.113 54.840 -0.675 0.000 0.748 140 L CB -0.716 40.711 42.059 -1.054 0.000 0.891 140 L HN 0.142 nan 8.230 nan 0.000 0.431 141 V N -0.334 119.323 119.914 -0.429 0.000 2.358 141 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 141 V C 2.648 178.655 176.094 -0.145 0.000 1.047 141 V CA 2.033 64.192 62.300 -0.235 0.000 1.035 141 V CB -0.615 31.146 31.823 -0.103 0.000 0.658 141 V HN 0.503 nan 8.190 nan 0.000 0.452 142 K N -0.204 120.116 120.400 -0.134 0.000 2.057 142 K HA -0.199 4.120 4.320 -0.000 0.000 0.207 142 K C 2.064 178.589 176.600 -0.124 0.000 1.049 142 K CA 1.614 57.844 56.287 -0.095 0.000 0.931 142 K CB -0.044 32.411 32.500 -0.074 0.000 0.714 142 K HN 0.519 nan 8.250 nan 0.000 0.440 143 Q N -0.274 119.428 119.800 -0.164 0.000 2.360 143 Q HA 0.025 4.365 4.340 -0.000 0.000 0.202 143 Q C 0.166 176.043 176.000 -0.205 0.000 0.915 143 Q CA 0.548 56.253 55.803 -0.164 0.000 0.943 143 Q CB 1.111 29.758 28.738 -0.152 0.000 1.064 143 Q HN 0.358 nan 8.270 nan 0.000 0.511 144 T N -4.006 110.408 114.554 -0.233 0.000 2.716 144 T HA 0.241 4.591 4.350 -0.000 0.000 0.286 144 T C 0.110 174.636 174.700 -0.291 0.000 1.052 144 T CA -0.820 61.119 62.100 -0.270 0.000 1.024 144 T CB 1.083 69.843 68.868 -0.180 0.000 1.349 144 T HN -0.001 nan 8.240 nan 0.000 0.525 145 H N -0.369 118.679 119.070 -0.037 0.000 2.517 145 H HA 0.379 4.934 4.556 -0.000 0.000 0.282 145 H C 0.300 175.629 175.328 0.002 0.000 1.023 145 H CA -0.134 55.906 56.048 -0.013 0.000 1.169 145 H CB -0.239 29.521 29.762 -0.003 0.000 1.454 145 H HN 0.286 nan 8.280 nan 0.000 0.556 146 V N 4.118 124.066 119.914 0.056 0.000 2.485 146 V HA 0.022 4.142 4.120 -0.000 0.000 0.287 146 V C -1.743 174.401 176.094 0.082 0.000 1.022 146 V CA -1.092 61.242 62.300 0.056 0.000 1.067 146 V CB 0.633 32.430 31.823 -0.043 0.000 0.967 146 V HN 0.148 nan 8.190 nan 0.000 0.479 147 P HA 0.040 nan 4.420 nan 0.000 0.267 147 P C -0.029 177.404 177.300 0.222 0.000 1.200 147 P CA -0.254 62.944 63.100 0.162 0.000 0.772 147 P CB 0.304 32.107 31.700 0.172 0.000 0.855 148 N N 2.771 121.609 118.700 0.229 0.000 3.103 148 N HA 0.154 4.893 4.740 -0.000 0.000 0.305 148 N C -0.710 175.001 175.510 0.336 0.000 1.232 148 N CA 0.121 53.384 53.050 0.355 0.000 1.190 148 N CB -1.288 37.357 38.487 0.263 0.000 1.461 148 N HN 0.356 nan 8.380 nan 0.000 0.538 149 L N -1.026 120.431 121.223 0.391 0.000 2.653 149 L HA 0.726 5.066 4.340 -0.000 0.000 0.257 149 L C -1.666 175.341 176.870 0.228 0.000 0.969 149 L CA -1.163 53.773 54.840 0.160 0.000 0.869 149 L CB 1.286 43.368 42.059 0.038 0.000 1.439 149 L HN -0.001 nan 8.230 nan 0.000 0.414 150 F N 0.157 120.048 119.950 -0.099 0.000 2.626 150 F HA 0.955 5.482 4.527 -0.000 0.000 0.311 150 F C -0.916 174.812 175.800 -0.120 0.000 1.088 150 F CA -0.271 57.661 58.000 -0.113 0.000 0.949 150 F CB 1.677 40.551 39.000 -0.210 0.000 1.322 150 F HN 0.742 nan 8.300 nan 0.000 0.461 151 S N 1.728 117.406 115.700 -0.036 0.000 2.569 151 S HA 0.859 5.328 4.470 -0.000 0.000 0.280 151 S C -1.658 172.920 174.600 -0.036 0.000 1.111 151 S CA -0.863 57.199 58.200 -0.230 0.000 0.887 151 S CB 1.948 64.841 63.200 -0.512 0.000 1.095 151 S HN 0.889 nan 8.310 nan 0.000 0.476 152 L N 1.627 122.787 121.223 -0.105 0.000 2.409 152 L HA 0.556 4.896 4.340 -0.000 0.000 0.272 152 L C -0.593 176.307 176.870 0.049 0.000 0.980 152 L CA -0.372 54.478 54.840 0.017 0.000 0.826 152 L CB 2.134 44.223 42.059 0.050 0.000 1.268 152 L HN 0.788 nan 8.230 nan 0.000 0.407 153 Q N 4.945 124.828 119.800 0.139 0.000 2.413 153 Q HA 0.486 4.826 4.340 -0.000 0.000 0.258 153 Q C -1.627 174.344 176.000 -0.048 0.000 1.037 153 Q CA -0.587 55.306 55.803 0.151 0.000 0.764 153 Q CB 1.240 30.097 28.738 0.200 0.000 1.217 153 Q HN 0.615 nan 8.270 nan 0.000 0.490 154 L N 3.675 124.809 121.223 -0.149 0.000 2.257 154 L HA 0.337 4.677 4.340 -0.000 0.000 0.290 154 L C 0.496 177.295 176.870 -0.118 0.000 1.044 154 L CA -0.702 53.901 54.840 -0.395 0.000 0.810 154 L CB 1.013 42.682 42.059 -0.650 0.000 1.193 154 L HN 0.786 nan 8.230 nan 0.000 0.425 155 c N 1.284 119.886 118.600 0.003 0.000 2.525 155 c HA 0.260 4.830 4.570 -0.000 0.000 0.291 155 c C 1.993 176.160 174.090 0.128 0.000 1.351 155 c CA 0.563 56.936 56.329 0.074 0.000 1.771 155 c CB -0.274 42.272 42.510 0.060 0.000 2.177 155 c HN 1.203 nan 8.230 nan 0.000 0.510 156 G N 1.425 110.370 108.800 0.243 0.000 5.206 156 G HA2 0.056 4.016 3.960 -0.000 0.000 0.328 156 G HA3 0.056 4.016 3.960 -0.000 0.000 0.328 156 G C 0.515 175.459 174.900 0.074 0.000 1.382 156 G CA 1.227 46.428 45.100 0.168 0.000 0.994 156 G HN 2.178 nan 8.290 nan 0.000 0.800 169 S N -0.541 115.145 115.700 -0.023 0.000 2.562 169 S HA 0.482 4.952 4.470 -0.000 0.000 0.281 169 S C 0.253 174.829 174.600 -0.041 0.000 1.333 169 S CA 0.294 58.476 58.200 -0.030 0.000 1.052 169 S CB -0.232 62.957 63.200 -0.017 0.000 0.884 169 S HN 2.072 nan 8.310 nan 0.000 0.506 170 V N 2.112 121.980 119.914 -0.076 0.000 3.166 170 V HA 1.085 5.204 4.120 -0.000 0.000 0.317 170 V C 0.474 176.560 176.094 -0.014 0.000 1.136 170 V CA -0.162 62.108 62.300 -0.050 0.000 1.035 170 V CB 1.298 33.032 31.823 -0.149 0.000 1.110 170 V HN 1.068 nan 8.190 nan 0.000 0.450 171 G N -1.519 107.351 108.800 0.117 0.000 2.721 171 G HA2 0.935 4.895 3.960 -0.000 0.000 0.296 171 G HA3 0.935 4.895 3.960 -0.000 0.000 0.296 171 G C -0.448 174.553 174.900 0.168 0.000 1.383 171 G CA -0.204 44.959 45.100 0.105 0.000 0.788 171 G HN 1.900 nan 8.290 nan 0.000 0.500 172 G N -1.614 107.222 108.800 0.060 0.000 2.315 172 G HA2 0.560 4.519 3.960 -0.000 0.000 0.294 172 G HA3 0.560 4.519 3.960 -0.000 0.000 0.294 172 G C -1.428 173.466 174.900 -0.010 0.000 1.300 172 G CA 0.103 45.201 45.100 -0.003 0.000 0.843 172 G HN 1.229 nan 8.290 nan 0.000 0.527 173 S N -0.284 115.413 115.700 -0.006 0.000 2.538 173 S HA 0.692 5.162 4.470 -0.000 0.000 0.288 173 S C -0.494 174.130 174.600 0.040 0.000 1.108 173 S CA -0.496 57.719 58.200 0.026 0.000 0.971 173 S CB 1.616 64.847 63.200 0.051 0.000 1.041 173 S HN 0.783 nan 8.310 nan 0.000 0.483 174 M N 4.964 124.589 119.600 0.042 0.000 2.043 174 M HA 0.479 4.959 4.480 -0.000 0.000 0.322 174 M C -1.696 174.655 176.300 0.085 0.000 0.962 174 M CA -0.695 54.639 55.300 0.056 0.000 0.927 174 M CB 0.215 32.819 32.600 0.008 0.000 1.466 174 M HN 0.422 nan 8.290 nan 0.000 0.412 175 I N 6.720 127.343 120.570 0.088 0.000 2.301 175 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 175 I C -0.165 175.986 176.117 0.058 0.000 1.046 175 I CA -0.341 60.973 61.300 0.023 0.000 1.282 175 I CB 0.183 38.109 38.000 -0.123 0.000 1.409 175 I HN 0.719 nan 8.210 nan 0.000 0.484 176 I N 5.277 125.928 120.570 0.136 0.000 2.315 176 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 176 I C 1.161 177.423 176.117 0.242 0.000 1.006 176 I CA 0.005 61.461 61.300 0.260 0.000 1.265 176 I CB 1.306 39.459 38.000 0.255 0.000 1.387 176 I HN 0.866 nan 8.210 nan 0.000 0.475 177 G N 3.950 112.920 108.800 0.283 0.000 2.175 177 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.244 177 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.244 177 G C 0.232 175.210 174.900 0.130 0.000 0.982 177 G CA -0.175 45.080 45.100 0.258 0.000 0.641 177 G HN 1.162 nan 8.290 nan 0.000 0.527 178 G N -1.287 107.391 108.800 -0.203 0.000 2.490 178 G HA2 0.648 4.607 3.960 -0.000 0.000 0.308 178 G HA3 0.648 4.607 3.960 -0.000 0.000 0.308 178 G C -1.529 173.073 174.900 -0.496 0.000 1.286 178 G CA -0.336 44.508 45.100 -0.426 0.000 0.825 178 G HN 0.769 nan 8.290 nan 0.000 0.479 179 I N 0.461 120.783 120.570 -0.413 0.000 2.608 179 I HA 0.436 4.606 4.170 -0.000 0.000 0.295 179 I C -1.459 174.485 176.117 -0.288 0.000 1.049 179 I CA -0.696 60.478 61.300 -0.209 0.000 1.063 179 I CB 2.505 40.463 38.000 -0.070 0.000 1.248 179 I HN 0.375 nan 8.210 nan 0.000 0.424 180 D N 3.725 124.028 120.400 -0.161 0.000 2.481 180 D HA 0.253 4.893 4.640 -0.000 0.000 0.246 180 D C 0.569 176.714 176.300 -0.258 0.000 1.109 180 D CA -0.296 53.606 54.000 -0.163 0.000 0.845 180 D CB 0.906 41.684 40.800 -0.036 0.000 1.160 180 D HN 0.468 nan 8.370 nan 0.000 0.534 181 H N 1.745 120.818 119.070 0.006 0.000 2.559 181 H HA -0.035 4.521 4.556 -0.000 0.000 0.273 181 H C 1.695 176.804 175.328 -0.366 0.000 1.000 181 H CA 0.864 56.759 56.048 -0.255 0.000 1.195 181 H CB 0.171 29.805 29.762 -0.214 0.000 1.368 181 H HN 0.403 nan 8.280 nan 0.000 0.592 182 S N 0.618 116.237 115.700 -0.136 0.000 2.515 182 S HA -0.014 4.455 4.470 -0.000 0.000 0.231 182 S C 1.821 176.310 174.600 -0.185 0.000 0.987 182 S CA 0.259 58.379 58.200 -0.135 0.000 0.936 182 S CB -0.448 62.713 63.200 -0.065 0.000 0.766 182 S HN 0.309 nan 8.310 nan 0.000 0.528 183 L N 0.350 121.394 121.223 -0.297 0.000 2.592 183 L HA 0.340 4.680 4.340 -0.000 0.000 0.227 183 L C 0.323 177.041 176.870 -0.253 0.000 1.127 183 L CA -0.236 54.384 54.840 -0.367 0.000 0.884 183 L CB -0.377 41.255 42.059 -0.712 0.000 1.065 183 L HN 0.596 nan 8.230 nan 0.000 0.457 184 Y N -2.444 117.687 120.300 -0.283 0.000 2.625 184 Y HA 0.644 5.193 4.550 -0.000 0.000 0.338 184 Y C -0.406 175.488 175.900 -0.010 0.000 1.123 184 Y CA -1.382 56.661 58.100 -0.096 0.000 1.046 184 Y CB 1.043 39.494 38.460 -0.016 0.000 1.299 184 Y HN -0.099 nan 8.280 nan 0.000 0.464 185 T N -0.517 114.131 114.554 0.157 0.000 2.912 185 T HA 0.782 5.131 4.350 -0.000 0.000 0.288 185 T C 0.447 175.275 174.700 0.212 0.000 1.030 185 T CA -0.143 61.998 62.100 0.069 0.000 1.020 185 T CB 1.060 69.955 68.868 0.045 0.000 1.056 185 T HN 2.283 nan 8.240 nan 0.000 0.480 186 G N 1.325 110.207 108.800 0.136 0.000 2.562 186 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.250 186 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.250 186 G C -0.037 175.026 174.900 0.272 0.000 1.269 186 G CA -0.077 45.126 45.100 0.172 0.000 0.919 186 G HN 1.535 nan 8.290 nan 0.000 0.574 187 S N -1.118 114.725 115.700 0.238 0.000 2.549 187 S HA 0.707 5.176 4.470 -0.000 0.000 0.297 187 S C 0.318 174.938 174.600 0.032 0.000 1.115 187 S CA -0.596 57.684 58.200 0.134 0.000 1.059 187 S CB 0.918 64.113 63.200 -0.008 0.000 1.046 187 S HN 0.791 nan 8.310 nan 0.000 0.506 188 L N 3.540 124.644 121.223 -0.199 0.000 2.367 188 L HA 0.331 4.670 4.340 -0.000 0.000 0.275 188 L C -0.921 175.535 176.870 -0.689 0.000 1.129 188 L CA -0.149 54.403 54.840 -0.481 0.000 0.839 188 L CB 0.439 42.097 42.059 -0.669 0.000 1.133 188 L HN 0.676 nan 8.230 nan 0.000 0.453 189 W N 2.746 123.616 121.300 -0.718 0.000 2.632 189 W HA 0.469 5.129 4.660 -0.000 0.000 0.328 189 W C -0.745 175.168 176.519 -1.010 0.000 1.044 189 W CA -0.246 56.533 57.345 -0.943 0.000 1.225 189 W CB 1.160 29.754 29.460 -1.442 0.000 1.396 189 W HN 0.185 nan 8.180 nan 0.000 0.499 190 Y N 1.388 121.479 120.300 -0.348 0.000 2.409 190 Y HA 0.555 5.105 4.550 -0.001 0.000 0.339 190 Y C 0.440 176.502 175.900 0.269 0.000 1.033 190 Y CA -0.895 57.177 58.100 -0.046 0.000 1.094 190 Y CB 2.327 40.738 38.460 -0.082 0.000 1.210 190 Y HN 0.134 nan 8.280 nan 0.000 0.456 191 T N 4.895 119.768 114.554 0.532 0.000 2.841 191 T HA 0.501 4.851 4.350 -0.000 0.000 0.283 191 T C -2.882 171.991 174.700 0.287 0.000 1.000 191 T CA -2.557 59.820 62.100 0.462 0.000 0.977 191 T CB 1.012 70.134 68.868 0.423 0.000 0.979 191 T HN 0.231 nan 8.240 nan 0.000 0.446 192 P HA 0.282 nan 4.420 nan 0.000 0.271 192 P C -0.444 176.963 177.300 0.178 0.000 1.218 192 P CA -0.246 62.954 63.100 0.167 0.000 0.780 192 P CB 0.290 32.070 31.700 0.133 0.000 0.901 193 I N 3.458 124.134 120.570 0.178 0.000 2.406 193 I HA 0.099 4.269 4.170 -0.000 0.000 0.293 193 I C 2.034 178.258 176.117 0.177 0.000 1.101 193 I CA 0.070 61.502 61.300 0.220 0.000 1.334 193 I CB 0.230 38.393 38.000 0.271 0.000 1.421 193 I HN 0.437 nan 8.210 nan 0.000 0.513 194 R N 5.635 126.254 120.500 0.197 0.000 2.091 194 R HA -0.043 4.297 4.340 -0.000 0.000 0.238 194 R C 0.753 177.142 176.300 0.147 0.000 1.136 194 R CA 1.367 57.568 56.100 0.169 0.000 0.959 194 R CB 0.255 30.674 30.300 0.198 0.000 0.856 194 R HN 0.617 nan 8.270 nan 0.000 0.437 195 R N -0.194 120.436 120.500 0.218 0.000 2.594 195 R HA 0.098 4.438 4.340 -0.000 0.000 0.265 195 R C -1.630 174.815 176.300 0.242 0.000 1.070 195 R CA -0.479 55.709 56.100 0.146 0.000 0.909 195 R CB 1.529 31.847 30.300 0.031 0.000 1.243 195 R HN 0.052 nan 8.270 nan 0.000 0.455 196 E N 4.930 125.089 120.200 -0.068 0.000 1.802 196 E HA 0.072 4.422 4.350 -0.000 0.000 0.265 196 E C -0.253 176.308 176.600 -0.066 0.000 1.168 196 E CA 0.015 56.094 56.400 -0.536 0.000 1.033 196 E CB 0.250 29.307 29.700 -1.072 0.000 1.095 196 E HN 0.480 nan 8.360 nan 0.000 0.436 197 W N 1.551 122.832 121.300 -0.031 0.000 4.559 197 W HA 0.160 4.819 4.660 -0.001 0.000 0.172 197 W C -0.175 176.346 176.519 0.003 0.000 3.305 197 W CA -0.310 57.050 57.345 0.026 0.000 1.529 197 W CB -0.608 28.856 29.460 0.006 0.000 1.951 197 W HN 0.030 nan 8.180 nan 0.000 0.514 198 Y N 0.888 120.892 120.300 -0.493 0.000 2.260 198 Y HA 0.223 4.773 4.550 -0.000 0.000 0.339 198 Y C -0.017 175.782 175.900 -0.168 0.000 1.317 198 Y CA -0.167 57.695 58.100 -0.398 0.000 1.514 198 Y CB -0.016 38.090 38.460 -0.590 0.000 1.382 198 Y HN -0.172 nan 8.280 nan 0.000 0.581 199 Y N 0.965 121.436 120.300 0.286 0.000 2.568 199 Y HA 0.093 4.643 4.550 -0.001 0.000 0.338 199 Y C 0.422 176.460 175.900 0.229 0.000 1.245 199 Y CA -0.398 57.894 58.100 0.320 0.000 1.667 199 Y CB -0.476 38.195 38.460 0.351 0.000 1.568 199 Y HN 0.414 nan 8.280 nan 0.000 0.471 200 E N 2.904 123.298 120.200 0.323 0.000 2.259 200 E HA 0.497 4.847 4.350 -0.000 0.000 0.281 200 E C -0.736 176.019 176.600 0.259 0.000 1.027 200 E CA -0.581 55.977 56.400 0.263 0.000 0.838 200 E CB 0.850 30.782 29.700 0.387 0.000 1.066 200 E HN 0.425 nan 8.360 nan 0.000 0.401 201 V N 1.563 121.598 119.914 0.203 0.000 3.164 201 V HA 0.658 4.777 4.120 -0.000 0.000 0.313 201 V C -0.528 175.650 176.094 0.139 0.000 1.188 201 V CA -0.982 61.422 62.300 0.174 0.000 1.058 201 V CB 1.620 33.543 31.823 0.165 0.000 1.110 201 V HN 0.623 nan 8.190 nan 0.000 0.453 202 I N 1.385 122.020 120.570 0.108 0.000 2.418 202 I HA 0.499 4.669 4.170 -0.000 0.000 0.287 202 I C -0.751 175.387 176.117 0.035 0.000 1.008 202 I CA -0.393 60.963 61.300 0.092 0.000 1.104 202 I CB 1.854 39.916 38.000 0.103 0.000 1.264 202 I HN 0.499 nan 8.210 nan 0.000 0.438 203 I N 6.567 127.161 120.570 0.041 0.000 2.365 203 I HA 0.148 4.318 4.170 -0.000 0.000 0.291 203 I C 1.076 177.241 176.117 0.079 0.000 1.004 203 I CA -0.249 61.039 61.300 -0.020 0.000 1.311 203 I CB 1.652 39.606 38.000 -0.076 0.000 1.401 203 I HN 0.504 nan 8.210 nan 0.000 0.491 204 V N 2.811 122.741 119.914 0.027 0.000 3.635 204 V HA 0.412 4.532 4.120 -0.000 0.000 0.266 204 V C 0.447 176.585 176.094 0.074 0.000 1.316 204 V CA 0.065 62.410 62.300 0.076 0.000 1.060 204 V CB 0.013 31.848 31.823 0.019 0.000 0.820 204 V HN 0.885 nan 8.190 nan 0.000 0.447 205 R N -0.390 120.082 120.500 -0.046 0.000 2.687 205 R HA 0.658 4.998 4.340 -0.000 0.000 0.265 205 R C -2.576 173.569 176.300 -0.259 0.000 1.048 205 R CA -0.356 55.664 56.100 -0.133 0.000 0.884 205 R CB 2.472 32.506 30.300 -0.443 0.000 1.258 205 R HN 0.025 nan 8.270 nan 0.000 0.469 206 V N 2.375 122.100 119.914 -0.314 0.000 2.638 206 V HA 0.460 4.579 4.120 -0.000 0.000 0.306 206 V C -0.849 175.180 176.094 -0.108 0.000 1.052 206 V CA -0.737 61.393 62.300 -0.283 0.000 0.885 206 V CB 1.960 33.456 31.823 -0.547 0.000 0.999 206 V HN 0.773 nan 8.190 nan 0.000 0.424 207 E N 3.861 124.036 120.200 -0.041 0.000 2.210 207 E HA 0.605 4.954 4.350 -0.000 0.000 0.266 207 E C -1.344 175.244 176.600 -0.021 0.000 0.883 207 E CA -0.669 55.724 56.400 -0.013 0.000 0.761 207 E CB 2.834 32.558 29.700 0.041 0.000 1.156 207 E HN 0.543 nan 8.360 nan 0.000 0.412 208 I N 3.246 123.808 120.570 -0.013 0.000 2.328 208 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 208 I C 0.864 176.999 176.117 0.029 0.000 1.012 208 I CA 0.155 61.459 61.300 0.006 0.000 1.195 208 I CB 0.458 38.454 38.000 -0.006 0.000 1.350 208 I HN 0.694 nan 8.210 nan 0.000 0.464 209 N N 4.639 123.370 118.700 0.052 0.000 2.878 209 N HA -0.223 4.516 4.740 -0.000 0.000 0.247 209 N C 0.960 176.495 175.510 0.042 0.000 1.021 209 N CA 0.715 53.801 53.050 0.061 0.000 0.873 209 N CB -0.349 38.178 38.487 0.067 0.000 1.128 209 N HN 1.115 nan 8.380 nan 0.000 0.571 210 G N -0.570 108.248 108.800 0.029 0.000 2.284 210 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.216 210 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.216 210 G C -0.225 174.682 174.900 0.012 0.000 1.009 210 G CA 0.322 45.436 45.100 0.024 0.000 0.625 210 G HN 0.460 nan 8.290 nan 0.000 0.501 211 Q N 1.637 121.442 119.800 0.008 0.000 2.256 211 Q HA 0.489 4.828 4.340 -0.000 0.000 0.254 211 Q C -0.443 175.549 176.000 -0.012 0.000 0.916 211 Q CA -0.324 55.477 55.803 -0.004 0.000 0.932 211 Q CB 1.741 30.478 28.738 -0.000 0.000 1.207 211 Q HN 0.599 nan 8.270 nan 0.000 0.426 212 D N 2.055 122.440 120.400 -0.025 0.000 2.332 212 D HA 0.073 4.713 4.640 -0.000 0.000 0.252 212 D C 0.139 176.435 176.300 -0.006 0.000 1.050 212 D CA -0.501 53.482 54.000 -0.030 0.000 0.970 212 D CB 1.287 42.044 40.800 -0.072 0.000 1.141 212 D HN 0.295 nan 8.370 nan 0.000 0.485 213 L N 0.591 121.831 121.223 0.029 0.000 2.446 213 L HA 0.074 4.414 4.340 -0.000 0.000 0.219 213 L C 1.099 177.996 176.870 0.044 0.000 1.116 213 L CA 0.585 55.458 54.840 0.054 0.000 0.844 213 L CB -1.034 41.102 42.059 0.129 0.000 0.970 213 L HN 0.638 nan 8.230 nan 0.000 0.457 214 K N -0.772 119.652 120.400 0.041 0.000 3.096 214 K HA -0.223 4.097 4.320 -0.000 0.000 0.266 214 K C 0.113 176.692 176.600 -0.037 0.000 1.043 214 K CA 0.513 56.796 56.287 -0.006 0.000 0.758 214 K CB -1.813 30.675 32.500 -0.020 0.000 1.260 214 K HN 0.278 nan 8.250 nan 0.000 0.481 215 M N 0.986 120.548 119.600 -0.062 0.000 2.318 215 M HA 0.112 4.591 4.480 -0.000 0.000 0.347 215 M C 0.291 176.415 176.300 -0.293 0.000 1.175 215 M CA -0.642 54.541 55.300 -0.195 0.000 1.075 215 M CB 1.024 33.448 32.600 -0.293 0.000 1.614 215 M HN 0.038 nan 8.290 nan 0.000 0.456 216 D N 2.064 122.323 120.400 -0.234 0.000 2.662 216 D HA -0.096 4.544 4.640 -0.000 0.000 0.237 216 D C 1.134 177.197 176.300 -0.394 0.000 1.154 216 D CA -0.006 53.859 54.000 -0.225 0.000 0.861 216 D CB 0.684 41.386 40.800 -0.164 0.000 1.146 216 D HN 0.790 nan 8.370 nan 0.000 0.518 217 c N 3.615 122.018 118.600 -0.330 0.000 2.419 217 c HA -0.034 4.536 4.570 -0.000 0.000 0.281 217 c C 2.336 176.286 174.090 -0.234 0.000 1.336 217 c CA 0.153 56.246 56.329 -0.393 0.000 1.770 217 c CB -0.753 41.757 42.510 0.001 0.000 1.929 217 c HN 0.705 nan 8.230 nan 0.000 0.509 218 K N 1.019 121.343 120.400 -0.127 0.000 2.160 218 K HA -0.166 4.153 4.320 -0.000 0.000 0.206 218 K C 2.235 178.836 176.600 0.003 0.000 1.047 218 K CA 1.853 58.132 56.287 -0.014 0.000 0.930 218 K CB -0.107 32.386 32.500 -0.011 0.000 0.720 218 K HN 0.602 nan 8.250 nan 0.000 0.450 219 E N -0.401 119.720 120.200 -0.132 0.000 2.106 219 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 219 E C 1.891 178.529 176.600 0.063 0.000 0.984 219 E CA 1.230 57.588 56.400 -0.070 0.000 0.806 219 E CB -0.296 29.297 29.700 -0.178 0.000 0.750 219 E HN 0.563 nan 8.360 nan 0.000 0.458 220 Y N 1.192 121.532 120.300 0.066 0.000 2.315 220 Y HA -0.123 4.426 4.550 -0.000 0.000 0.288 220 Y C 1.321 177.260 175.900 0.066 0.000 1.154 220 Y CA 0.477 58.608 58.100 0.051 0.000 1.229 220 Y CB 0.079 38.550 38.460 0.019 0.000 0.980 220 Y HN 0.034 nan 8.280 nan 0.000 0.540 221 N N -1.093 117.750 118.700 0.237 0.000 2.416 221 N HA -0.007 4.733 4.740 -0.000 0.000 0.267 221 N C -1.235 174.406 175.510 0.218 0.000 1.294 221 N CA -0.094 53.076 53.050 0.199 0.000 0.891 221 N CB 0.248 38.855 38.487 0.201 0.000 1.238 221 N HN 0.160 nan 8.380 nan 0.000 0.508 222 Y N 3.159 123.473 120.300 0.023 0.000 2.404 222 Y HA 0.158 4.708 4.550 -0.000 0.000 0.344 222 Y C 0.987 176.815 175.900 -0.120 0.000 0.970 222 Y CA -1.473 56.565 58.100 -0.103 0.000 1.180 222 Y CB 0.514 38.904 38.460 -0.116 0.000 1.138 222 Y HN 0.065 nan 8.280 nan 0.000 0.510 223 D N 3.487 123.602 120.400 -0.475 0.000 2.339 223 D HA 0.054 4.693 4.640 -0.000 0.000 0.217 223 D C -0.298 176.059 176.300 0.095 0.000 1.050 223 D CA 0.319 54.178 54.000 -0.236 0.000 0.856 223 D CB 0.630 41.252 40.800 -0.296 0.000 0.922 223 D HN 0.390 nan 8.370 nan 0.000 0.518 224 K N -0.465 119.953 120.400 0.031 0.000 2.512 224 K HA 0.504 4.824 4.320 -0.000 0.000 0.263 224 K C -1.348 175.271 176.600 0.031 0.000 0.966 224 K CA -0.717 55.609 56.287 0.065 0.000 0.851 224 K CB 2.593 35.035 32.500 -0.096 0.000 1.395 224 K HN -0.200 nan 8.250 nan 0.000 0.440 225 S N 1.655 117.389 115.700 0.058 0.000 2.557 225 S HA 0.650 5.120 4.470 -0.000 0.000 0.291 225 S C -0.871 173.748 174.600 0.032 0.000 1.116 225 S CA -0.859 57.360 58.200 0.032 0.000 0.992 225 S CB 0.935 64.172 63.200 0.063 0.000 1.028 225 S HN 0.586 nan 8.310 nan 0.000 0.484 226 I N -1.093 119.481 120.570 0.006 0.000 2.865 226 I HA 0.792 4.962 4.170 -0.000 0.000 0.302 226 I C -1.378 174.807 176.117 0.113 0.000 1.140 226 I CA -1.314 60.015 61.300 0.048 0.000 1.021 226 I CB 1.871 39.819 38.000 -0.087 0.000 1.233 226 I HN 0.292 nan 8.210 nan 0.000 0.427 227 V N 2.751 122.794 119.914 0.215 0.000 2.370 227 V HA 0.458 4.577 4.120 -0.000 0.000 0.279 227 V C -0.883 175.370 176.094 0.265 0.000 1.029 227 V CA 0.072 62.514 62.300 0.237 0.000 0.870 227 V CB 0.995 32.960 31.823 0.238 0.000 0.984 227 V HN 0.762 nan 8.190 nan 0.000 0.451 228 D N 2.746 123.258 120.400 0.187 0.000 2.386 228 D HA 0.215 4.854 4.640 -0.000 0.000 0.247 228 D C 0.987 177.348 176.300 0.102 0.000 1.336 228 D CA -0.083 54.004 54.000 0.145 0.000 0.976 228 D CB 1.937 42.801 40.800 0.106 0.000 1.257 228 D HN 0.490 nan 8.370 nan 0.000 0.570 229 S N 1.310 117.052 115.700 0.070 0.000 2.507 229 S HA 0.017 4.487 4.470 -0.000 0.000 0.235 229 S C 1.672 176.296 174.600 0.040 0.000 0.988 229 S CA 0.652 58.875 58.200 0.038 0.000 0.944 229 S CB 0.124 63.303 63.200 -0.035 0.000 0.762 229 S HN 0.393 nan 8.310 nan 0.000 0.526 230 G N 0.203 109.019 108.800 0.026 0.000 3.189 230 G HA2 0.345 4.305 3.960 -0.000 0.000 0.225 230 G HA3 0.345 4.305 3.960 -0.000 0.000 0.225 230 G C -0.019 174.887 174.900 0.010 0.000 1.159 230 G CA -0.167 44.931 45.100 -0.004 0.000 0.763 230 G HN 0.460 nan 8.290 nan 0.000 0.549 231 T N -0.182 114.392 114.554 0.035 0.000 2.829 231 T HA 0.366 4.716 4.350 -0.000 0.000 0.280 231 T C 1.209 175.934 174.700 0.042 0.000 0.999 231 T CA -0.358 61.758 62.100 0.027 0.000 0.983 231 T CB 2.027 70.909 68.868 0.022 0.000 0.968 231 T HN -0.055 nan 8.240 nan 0.000 0.446 232 T N 2.621 117.194 114.554 0.031 0.000 2.812 232 T HA 0.022 4.372 4.350 -0.000 0.000 0.264 232 T C 0.873 175.592 174.700 0.032 0.000 1.042 232 T CA 0.953 63.078 62.100 0.042 0.000 1.140 232 T CB -0.123 68.761 68.868 0.027 0.000 0.870 232 T HN 0.495 nan 8.240 nan 0.000 0.445 233 N N 0.952 119.655 118.700 0.005 0.000 2.493 233 N HA 0.327 5.067 4.740 -0.000 0.000 0.275 233 N C -0.900 174.603 175.510 -0.012 0.000 1.186 233 N CA -0.530 52.507 53.050 -0.022 0.000 0.978 233 N CB 0.990 39.443 38.487 -0.057 0.000 1.184 233 N HN 0.138 nan 8.380 nan 0.000 0.487 234 L N 2.757 123.964 121.223 -0.027 0.000 2.407 234 L HA 0.165 4.505 4.340 -0.000 0.000 0.282 234 L C -0.193 176.649 176.870 -0.047 0.000 1.110 234 L CA 0.048 54.873 54.840 -0.026 0.000 0.863 234 L CB -0.285 41.755 42.059 -0.032 0.000 1.207 234 L HN 0.442 nan 8.230 nan 0.000 0.454 235 R N 5.654 126.131 120.500 -0.038 0.000 2.428 235 R HA 0.705 5.045 4.340 -0.000 0.000 0.294 235 R C -1.129 175.161 176.300 -0.017 0.000 1.000 235 R CA -0.728 55.339 56.100 -0.054 0.000 0.960 235 R CB 1.718 31.977 30.300 -0.067 0.000 1.076 235 R HN 0.571 nan 8.270 nan 0.000 0.475 236 L N 2.927 124.154 121.223 0.007 0.000 2.422 236 L HA 0.465 4.804 4.340 -0.000 0.000 0.264 236 L C -2.428 174.496 176.870 0.089 0.000 0.984 236 L CA -2.686 52.206 54.840 0.086 0.000 0.819 236 L CB 2.481 44.658 42.059 0.197 0.000 1.330 236 L HN 0.294 nan 8.230 nan 0.000 0.410 237 P HA 0.046 nan 4.420 nan 0.000 0.269 237 P C 0.014 177.404 177.300 0.149 0.000 1.211 237 P CA -0.137 63.012 63.100 0.080 0.000 0.781 237 P CB 0.568 32.339 31.700 0.117 0.000 0.877 238 K N 1.684 122.157 120.400 0.121 0.000 2.032 238 K HA -0.274 4.046 4.320 -0.000 0.000 0.218 238 K C 1.819 178.551 176.600 0.220 0.000 1.054 238 K CA 2.029 58.421 56.287 0.175 0.000 0.941 238 K CB -0.381 32.198 32.500 0.130 0.000 0.720 238 K HN 0.351 nan 8.250 nan 0.000 0.449 239 K N 0.702 121.201 120.400 0.165 0.000 2.155 239 K HA -0.052 4.267 4.320 -0.000 0.000 0.203 239 K C 1.926 178.592 176.600 0.110 0.000 1.052 239 K CA 0.626 56.983 56.287 0.116 0.000 0.948 239 K CB 0.276 32.822 32.500 0.078 0.000 0.728 239 K HN -0.036 nan 8.250 nan 0.000 0.448 240 V N 0.623 120.630 119.914 0.155 0.000 2.488 240 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 240 V C 1.814 178.008 176.094 0.165 0.000 1.046 240 V CA 1.296 63.701 62.300 0.176 0.000 1.053 240 V CB -0.507 31.476 31.823 0.266 0.000 0.679 240 V HN 0.289 nan 8.190 nan 0.000 0.458 241 F N 1.617 121.608 119.950 0.068 0.000 2.095 241 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 241 F C 2.408 178.237 175.800 0.049 0.000 1.104 241 F CA 2.326 60.361 58.000 0.057 0.000 1.232 241 F CB -0.351 38.684 39.000 0.059 0.000 0.987 241 F HN 0.228 nan 8.300 nan 0.000 0.475 242 E N 0.205 120.373 120.200 -0.052 0.000 2.048 242 E HA -0.303 4.046 4.350 -0.000 0.000 0.202 242 E C 2.276 178.749 176.600 -0.211 0.000 1.021 242 E CA 1.577 57.882 56.400 -0.159 0.000 0.825 242 E CB -0.502 29.203 29.700 0.010 0.000 0.756 242 E HN 0.486 nan 8.360 nan 0.000 0.454 243 A N 0.779 123.538 122.820 -0.102 0.000 1.933 243 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 243 A C 2.317 179.826 177.584 -0.126 0.000 1.175 243 A CA 1.806 53.791 52.037 -0.086 0.000 0.628 243 A CB -0.702 18.288 19.000 -0.016 0.000 0.814 243 A HN 0.436 nan 8.150 nan 0.000 0.444 244 A N -0.498 122.238 122.820 -0.139 0.000 1.845 244 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 244 A C 2.210 179.654 177.584 -0.234 0.000 1.195 244 A CA 1.748 53.702 52.037 -0.139 0.000 0.616 244 A CB -1.191 17.765 19.000 -0.075 0.000 0.832 244 A HN 0.400 nan 8.150 nan 0.000 0.443 245 V N 0.630 120.286 119.914 -0.430 0.000 2.278 245 V HA -0.364 3.756 4.120 -0.000 0.000 0.251 245 V C 2.624 178.428 176.094 -0.483 0.000 1.062 245 V CA 2.711 64.692 62.300 -0.530 0.000 1.038 245 V CB -0.725 30.626 31.823 -0.786 0.000 0.646 245 V HN 0.766 nan 8.190 nan 0.000 0.447 246 K N -0.246 119.935 120.400 -0.364 0.000 2.044 246 K HA -0.255 4.065 4.320 -0.000 0.000 0.210 246 K C 2.409 178.878 176.600 -0.218 0.000 1.049 246 K CA 2.170 58.296 56.287 -0.268 0.000 0.927 246 K CB -0.420 31.974 32.500 -0.178 0.000 0.713 246 K HN 0.419 nan 8.250 nan 0.000 0.443 247 S N -0.074 115.524 115.700 -0.171 0.000 2.406 247 S HA -0.013 4.457 4.470 -0.000 0.000 0.228 247 S C 1.859 176.399 174.600 -0.099 0.000 1.020 247 S CA 0.866 59.000 58.200 -0.110 0.000 0.965 247 S CB -0.213 62.944 63.200 -0.072 0.000 0.798 247 S HN 0.372 nan 8.310 nan 0.000 0.488 248 I N 0.965 121.452 120.570 -0.139 0.000 2.233 248 I HA -0.096 4.074 4.170 -0.000 0.000 0.243 248 I C 2.627 178.675 176.117 -0.115 0.000 1.093 248 I CA 1.052 62.319 61.300 -0.055 0.000 1.380 248 I CB -0.386 37.606 38.000 -0.012 0.000 1.067 248 I HN 0.287 nan 8.210 nan 0.000 0.413 249 K N 1.368 121.511 120.400 -0.429 0.000 2.074 249 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 249 K C 2.194 178.714 176.600 -0.134 0.000 1.048 249 K CA 1.800 57.823 56.287 -0.440 0.000 0.926 249 K CB -0.109 31.975 32.500 -0.694 0.000 0.713 249 K HN 0.320 nan 8.250 nan 0.000 0.444 250 A N 0.910 123.654 122.820 -0.128 0.000 1.873 250 A HA -0.065 4.254 4.320 -0.000 0.000 0.215 250 A C 2.313 179.883 177.584 -0.024 0.000 1.186 250 A CA 1.746 53.744 52.037 -0.065 0.000 0.616 250 A CB -0.872 18.088 19.000 -0.067 0.000 0.823 250 A HN 0.455 nan 8.150 nan 0.000 0.442 251 A N -0.632 122.185 122.820 -0.006 0.000 2.042 251 A HA -0.069 4.251 4.320 -0.000 0.000 0.222 251 A C 1.768 179.371 177.584 0.033 0.000 1.167 251 A CA 2.056 54.112 52.037 0.032 0.000 0.649 251 A CB -0.461 18.585 19.000 0.076 0.000 0.809 251 A HN 0.576 nan 8.150 nan 0.000 0.457 252 S N -1.167 114.556 115.700 0.039 0.000 2.843 252 S HA 0.190 4.660 4.470 -0.000 0.000 0.249 252 S C 0.965 175.574 174.600 0.015 0.000 1.047 252 S CA 0.179 58.391 58.200 0.020 0.000 1.042 252 S CB 0.695 63.966 63.200 0.118 0.000 0.936 252 S HN 0.422 nan 8.310 nan 0.000 0.531 253 S N 2.038 117.732 115.700 -0.009 0.000 2.474 253 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 253 S C 1.981 176.537 174.600 -0.074 0.000 0.997 253 S CA 1.204 59.383 58.200 -0.034 0.000 0.949 253 S CB -0.447 62.735 63.200 -0.031 0.000 0.766 253 S HN 0.671 nan 8.310 nan 0.000 0.517 254 T N 2.384 116.895 114.554 -0.071 0.000 2.564 254 T HA -0.189 4.161 4.350 -0.000 0.000 0.264 254 T C 0.854 175.486 174.700 -0.113 0.000 1.100 254 T CA 1.395 63.448 62.100 -0.079 0.000 1.171 254 T CB -0.276 68.547 68.868 -0.075 0.000 0.863 254 T HN 0.566 nan 8.240 nan 0.000 0.430 255 E N 0.472 120.572 120.200 -0.167 0.000 2.254 255 E HA 0.566 4.916 4.350 -0.000 0.000 0.258 255 E C -0.342 175.899 176.600 -0.598 0.000 1.033 255 E CA -0.755 55.484 56.400 -0.268 0.000 0.893 255 E CB 1.278 30.907 29.700 -0.117 0.000 1.204 255 E HN 0.139 nan 8.360 nan 0.000 0.425 256 K N 1.109 121.072 120.400 -0.729 0.000 2.316 256 K HA 0.519 4.839 4.320 -0.000 0.000 0.251 256 K C -1.717 174.321 176.600 -0.937 0.000 0.934 256 K CA -0.399 55.464 56.287 -0.706 0.000 0.802 256 K CB 0.837 33.172 32.500 -0.274 0.000 1.171 256 K HN 0.362 nan 8.250 nan 0.000 0.426 257 F N 2.063 122.022 119.950 0.015 0.000 2.631 257 F HA 0.462 4.988 4.527 -0.001 0.000 0.308 257 F C -2.041 173.742 175.800 -0.029 0.000 1.097 257 F CA -2.132 55.766 58.000 -0.170 0.000 0.952 257 F CB 1.026 39.690 39.000 -0.561 0.000 1.307 257 F HN 0.431 nan 8.300 nan 0.000 0.450 258 P HA 0.121 nan 4.420 nan 0.000 0.273 258 P C -0.220 177.220 177.300 0.233 0.000 1.250 258 P CA -0.101 63.082 63.100 0.138 0.000 0.793 258 P CB 1.012 32.761 31.700 0.082 0.000 1.011 259 D N 0.526 121.085 120.400 0.264 0.000 2.144 259 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 259 D C 2.183 178.661 176.300 0.297 0.000 0.984 259 D CA 1.863 56.076 54.000 0.356 0.000 0.834 259 D CB -0.909 40.037 40.800 0.242 0.000 0.955 259 D HN 0.621 nan 8.370 nan 0.000 0.465 260 G N 0.144 109.058 108.800 0.191 0.000 2.422 260 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 260 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 260 G C 1.441 176.424 174.900 0.138 0.000 1.146 260 G CA 0.455 45.646 45.100 0.152 0.000 0.769 260 G HN 0.238 nan 8.290 nan 0.000 0.547 261 F N 0.933 120.825 119.950 -0.096 0.000 2.043 261 F HA -0.185 4.342 4.527 -0.001 0.000 0.297 261 F C 2.330 178.037 175.800 -0.154 0.000 1.118 261 F CA 1.702 59.549 58.000 -0.256 0.000 1.202 261 F CB -0.638 38.009 39.000 -0.588 0.000 0.965 261 F HN 0.286 nan 8.300 nan 0.000 0.482 262 W N -0.256 120.968 121.300 -0.128 0.000 2.425 262 W HA -0.113 4.547 4.660 -0.000 0.000 0.277 262 W C 1.623 178.251 176.519 0.181 0.000 1.231 262 W CA -0.112 57.106 57.345 -0.212 0.000 1.248 262 W CB -0.423 28.992 29.460 -0.076 0.000 1.117 262 W HN -0.037 nan 8.180 nan 0.000 0.568 263 L N 0.443 121.869 121.223 0.339 0.000 2.612 263 L HA 0.304 4.644 4.340 -0.000 0.000 0.230 263 L C 1.744 178.694 176.870 0.133 0.000 1.140 263 L CA 1.020 56.017 54.840 0.262 0.000 0.896 263 L CB -1.595 40.591 42.059 0.211 0.000 1.065 263 L HN 0.303 nan 8.230 nan 0.000 0.447 264 G N 0.451 109.311 108.800 0.100 0.000 2.179 264 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 264 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 264 G C 0.904 175.835 174.900 0.053 0.000 1.010 264 G CA 0.629 45.762 45.100 0.055 0.000 0.736 264 G HN 0.487 nan 8.290 nan 0.000 0.513 265 E N -0.999 119.242 120.200 0.068 0.000 2.476 265 E HA 0.206 4.555 4.350 -0.000 0.000 0.199 265 E C 0.832 177.469 176.600 0.063 0.000 1.021 265 E CA 0.323 56.760 56.400 0.063 0.000 0.907 265 E CB 0.506 30.250 29.700 0.072 0.000 0.974 265 E HN 0.633 nan 8.360 nan 0.000 0.489 266 Q N 0.802 120.650 119.800 0.080 0.000 2.435 266 Q HA 0.301 4.641 4.340 -0.000 0.000 0.282 266 Q C -1.742 174.328 176.000 0.116 0.000 1.020 266 Q CA -0.913 54.934 55.803 0.073 0.000 0.820 266 Q CB 1.397 30.172 28.738 0.061 0.000 1.436 266 Q HN 0.041 nan 8.270 nan 0.000 0.395 267 L N 0.107 121.370 121.223 0.068 0.000 2.416 267 L HA 0.849 5.188 4.340 -0.000 0.000 0.262 267 L C -0.581 176.260 176.870 -0.048 0.000 1.093 267 L CA -0.730 54.160 54.840 0.083 0.000 0.801 267 L CB 0.609 42.693 42.059 0.042 0.000 1.191 267 L HN 0.365 nan 8.230 nan 0.000 0.459 268 V N -0.026 119.800 119.914 -0.146 0.000 2.715 268 V HA 0.726 4.846 4.120 -0.000 0.000 0.310 268 V C -0.898 174.882 176.094 -0.525 0.000 1.054 268 V CA -0.256 61.690 62.300 -0.591 0.000 0.928 268 V CB 1.631 32.678 31.823 -1.294 0.000 1.007 268 V HN 1.055 nan 8.190 nan 0.000 0.437 269 c N 5.734 123.914 118.600 -0.700 0.000 2.609 269 c HA 0.697 5.267 4.570 -0.000 0.000 0.313 269 c C -0.903 172.819 174.090 -0.613 0.000 1.175 269 c CA -1.172 54.895 56.329 -0.436 0.000 1.434 269 c CB 1.234 43.610 42.510 -0.224 0.000 2.005 269 c HN 0.906 nan 8.230 nan 0.000 0.471 270 W N 0.905 122.230 121.300 0.043 0.000 2.882 270 W HA 0.427 5.087 4.660 -0.001 0.000 0.345 270 W C -0.155 176.364 176.519 -0.000 0.000 1.125 270 W CA -0.569 56.786 57.345 0.018 0.000 1.167 270 W CB 0.932 30.398 29.460 0.011 0.000 1.431 270 W HN 0.643 nan 8.180 nan 0.000 0.543 271 Q N 0.799 120.721 119.800 0.203 0.000 2.479 271 Q HA 0.238 4.578 4.340 -0.000 0.000 0.267 271 Q C 0.404 176.456 176.000 0.087 0.000 1.071 271 Q CA 0.061 55.923 55.803 0.099 0.000 0.935 271 Q CB 0.587 29.364 28.738 0.065 0.000 1.295 271 Q HN 0.455 nan 8.270 nan 0.000 0.476 272 A N 0.996 123.842 122.820 0.043 0.000 2.591 272 A HA 0.252 4.572 4.320 -0.000 0.000 0.244 272 A C 1.203 178.794 177.584 0.011 0.000 1.031 272 A CA 0.854 52.906 52.037 0.025 0.000 0.767 272 A CB -0.891 18.114 19.000 0.009 0.000 0.942 272 A HN 1.023 nan 8.150 nan 0.000 0.514 273 G N 1.873 110.672 108.800 -0.003 0.000 2.155 273 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 273 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 273 G C 0.735 175.571 174.900 -0.107 0.000 0.983 273 G CA 1.424 46.496 45.100 -0.046 0.000 0.676 273 G HN 2.219 nan 8.290 nan 0.000 0.528 274 T N -2.383 112.114 114.554 -0.094 0.000 3.129 274 T HA 0.435 4.785 4.350 -0.000 0.000 0.267 274 T C 0.756 175.270 174.700 -0.310 0.000 1.018 274 T CA 0.803 62.828 62.100 -0.124 0.000 0.903 274 T CB 0.510 69.387 68.868 0.014 0.000 1.067 274 T HN 0.331 nan 8.240 nan 0.000 0.549 275 T N 5.659 119.907 114.554 -0.511 0.000 2.870 275 T HA 0.345 4.695 4.350 -0.000 0.000 0.300 275 T C -2.436 171.627 174.700 -1.060 0.000 0.989 275 T CA -0.884 60.617 62.100 -0.999 0.000 1.139 275 T CB 0.971 69.146 68.868 -1.155 0.000 0.920 275 T HN 0.198 nan 8.240 nan 0.000 0.537 276 P HA 0.167 nan 4.420 nan 0.000 0.256 276 P C 0.162 177.335 177.300 -0.211 0.000 1.689 276 P CA -0.495 62.288 63.100 -0.528 0.000 1.124 276 P CB 0.035 31.486 31.700 -0.416 0.000 1.766 277 W N 2.092 123.307 121.300 -0.141 0.000 2.318 277 W HA -0.172 4.488 4.660 -0.001 0.000 0.313 277 W C 2.011 178.585 176.519 0.091 0.000 1.221 277 W CA 0.332 57.662 57.345 -0.025 0.000 1.266 277 W CB -0.785 28.595 29.460 -0.134 0.000 1.150 277 W HN 0.292 nan 8.180 nan 0.000 0.496 278 N N 0.265 119.093 118.700 0.213 0.000 2.459 278 N HA -0.082 4.658 4.740 -0.000 0.000 0.181 278 N C 1.386 176.941 175.510 0.074 0.000 1.046 278 N CA 0.889 54.030 53.050 0.152 0.000 0.904 278 N CB -0.098 38.459 38.487 0.117 0.000 0.964 278 N HN 0.149 nan 8.380 nan 0.000 0.444 279 I N 0.367 120.900 120.570 -0.061 0.000 3.176 279 I HA -0.045 4.125 4.170 -0.000 0.000 0.275 279 I C 0.164 176.127 176.117 -0.257 0.000 1.298 279 I CA 0.687 61.869 61.300 -0.197 0.000 1.445 279 I CB -0.897 36.906 38.000 -0.328 0.000 1.075 279 I HN -0.116 nan 8.210 nan 0.000 0.482 280 F N 3.464 123.535 119.950 0.202 0.000 2.420 280 F HA 0.418 4.945 4.527 -0.000 0.000 0.342 280 F C -1.909 174.046 175.800 0.258 0.000 1.113 280 F CA -2.440 55.734 58.000 0.290 0.000 1.059 280 F CB 0.848 40.043 39.000 0.326 0.000 1.128 280 F HN -0.169 nan 8.300 nan 0.000 0.475 281 P HA 0.231 nan 4.420 nan 0.000 0.278 281 P C -0.734 176.769 177.300 0.339 0.000 1.258 281 P CA -0.390 62.890 63.100 0.299 0.000 0.811 281 P CB 1.753 33.580 31.700 0.212 0.000 1.063 282 V N -0.363 119.685 119.914 0.223 0.000 2.881 282 V HA 0.410 4.530 4.120 -0.000 0.000 0.303 282 V C 0.139 176.320 176.094 0.145 0.000 1.070 282 V CA -0.353 62.064 62.300 0.196 0.000 1.074 282 V CB 0.030 31.924 31.823 0.119 0.000 1.012 282 V HN 0.276 nan 8.190 nan 0.000 0.482 283 I N 2.888 123.535 120.570 0.127 0.000 2.433 283 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 283 I C -0.033 176.076 176.117 -0.012 0.000 1.001 283 I CA -0.233 61.086 61.300 0.031 0.000 1.119 283 I CB 1.869 39.863 38.000 -0.011 0.000 1.289 283 I HN 0.687 nan 8.210 nan 0.000 0.438 284 S N 6.755 122.414 115.700 -0.069 0.000 2.552 284 S HA 0.612 5.082 4.470 -0.000 0.000 0.314 284 S C -0.467 174.018 174.600 -0.192 0.000 1.099 284 S CA -0.576 57.528 58.200 -0.159 0.000 1.070 284 S CB 1.343 64.426 63.200 -0.194 0.000 0.998 284 S HN 0.348 nan 8.310 nan 0.000 0.474 285 L N 3.783 124.836 121.223 -0.284 0.000 2.296 285 L HA 0.510 4.850 4.340 -0.000 0.000 0.286 285 L C -1.213 175.408 176.870 -0.414 0.000 1.023 285 L CA -0.805 53.855 54.840 -0.301 0.000 0.812 285 L CB 0.705 42.571 42.059 -0.321 0.000 1.223 285 L HN 0.592 nan 8.230 nan 0.000 0.421 286 Y N 3.775 123.818 120.300 -0.428 0.000 2.327 286 Y HA 0.454 5.004 4.550 -0.000 0.000 0.336 286 Y C 0.136 175.751 175.900 -0.475 0.000 1.035 286 Y CA -0.336 57.484 58.100 -0.466 0.000 1.165 286 Y CB 1.034 39.270 38.460 -0.373 0.000 1.181 286 Y HN 0.361 nan 8.280 nan 0.000 0.494 287 L N 4.157 125.021 121.223 -0.599 0.000 2.334 287 L HA 0.453 4.793 4.340 -0.000 0.000 0.275 287 L C 0.233 176.899 176.870 -0.340 0.000 1.036 287 L CA -1.004 53.501 54.840 -0.558 0.000 0.807 287 L CB 1.440 42.957 42.059 -0.904 0.000 1.231 287 L HN 0.621 nan 8.230 nan 0.000 0.438 288 M N 1.509 121.053 119.600 -0.094 0.000 2.260 288 M HA 0.133 4.613 4.480 -0.000 0.000 0.348 288 M C 0.533 176.942 176.300 0.181 0.000 1.342 288 M CA 0.390 55.722 55.300 0.053 0.000 1.040 288 M CB 0.578 33.229 32.600 0.086 0.000 1.810 288 M HN 0.725 nan 8.290 nan 0.000 0.453 289 G N 3.335 112.291 108.800 0.260 0.000 2.532 289 G HA2 0.224 4.184 3.960 -0.000 0.000 0.291 289 G HA3 0.224 4.184 3.960 -0.000 0.000 0.291 289 G C 0.019 175.094 174.900 0.292 0.000 1.349 289 G CA -0.412 44.939 45.100 0.418 0.000 1.038 289 G HN 0.882 nan 8.290 nan 0.000 0.518 290 E N -1.675 118.684 120.200 0.265 0.000 2.371 290 E HA 0.084 4.434 4.350 -0.000 0.000 0.194 290 E C 0.115 176.787 176.600 0.120 0.000 1.012 290 E CA 0.209 56.705 56.400 0.161 0.000 0.860 290 E CB 0.478 30.242 29.700 0.106 0.000 0.811 290 E HN 0.035 nan 8.360 nan 0.000 0.502 291 V N 1.286 121.283 119.914 0.138 0.000 2.680 291 V HA 0.119 4.239 4.120 -0.000 0.000 0.309 291 V C 0.171 176.328 176.094 0.105 0.000 1.052 291 V CA -0.842 61.520 62.300 0.103 0.000 0.908 291 V CB 2.070 33.954 31.823 0.101 0.000 1.001 291 V HN 0.003 nan 8.190 nan 0.000 0.431 292 T N 4.467 119.068 114.554 0.078 0.000 2.933 292 T HA 0.018 4.368 4.350 -0.000 0.000 0.306 292 T C 0.905 175.651 174.700 0.077 0.000 1.045 292 T CA 0.746 62.888 62.100 0.070 0.000 1.143 292 T CB -0.287 68.611 68.868 0.051 0.000 1.003 292 T HN 0.854 nan 8.240 nan 0.000 0.540 293 N N 0.767 119.512 118.700 0.076 0.000 2.778 293 N HA -0.150 4.589 4.740 -0.000 0.000 0.249 293 N C -0.190 175.384 175.510 0.107 0.000 1.069 293 N CA 0.997 54.093 53.050 0.077 0.000 0.831 293 N CB -0.557 37.967 38.487 0.060 0.000 1.142 293 N HN 0.729 nan 8.380 nan 0.000 0.573 294 Q N 0.848 120.730 119.800 0.137 0.000 2.330 294 Q HA 0.541 4.881 4.340 -0.000 0.000 0.269 294 Q C -0.585 175.559 176.000 0.239 0.000 1.022 294 Q CA -0.265 55.651 55.803 0.189 0.000 0.796 294 Q CB 1.610 30.467 28.738 0.199 0.000 1.271 294 Q HN 0.291 nan 8.270 nan 0.000 0.450 295 S N 3.018 118.882 115.700 0.273 0.000 2.715 295 S HA 0.903 5.373 4.470 -0.000 0.000 0.307 295 S C -0.526 174.301 174.600 0.380 0.000 1.119 295 S CA -0.594 57.771 58.200 0.275 0.000 0.937 295 S CB 1.342 64.660 63.200 0.196 0.000 1.150 295 S HN 0.543 nan 8.310 nan 0.000 0.521 296 F N -1.429 118.577 119.950 0.093 0.000 2.664 296 F HA 0.873 5.400 4.527 -0.000 0.000 0.317 296 F C -0.785 174.847 175.800 -0.281 0.000 1.108 296 F CA -1.297 56.633 58.000 -0.117 0.000 0.957 296 F CB 1.312 40.078 39.000 -0.389 0.000 1.365 296 F HN 0.956 nan 8.300 nan 0.000 0.475 297 R N 2.206 122.477 120.500 -0.381 0.000 2.686 297 R HA 0.826 5.166 4.340 -0.000 0.000 0.283 297 R C -1.555 174.459 176.300 -0.476 0.000 0.978 297 R CA -0.917 54.714 56.100 -0.782 0.000 0.897 297 R CB 2.388 31.814 30.300 -1.456 0.000 1.192 297 R HN 1.009 nan 8.270 nan 0.000 0.457 298 I N -0.395 119.844 120.570 -0.553 0.000 2.441 298 I HA 0.553 4.723 4.170 -0.000 0.000 0.295 298 I C -1.096 174.881 176.117 -0.233 0.000 0.994 298 I CA -0.711 60.309 61.300 -0.467 0.000 1.144 298 I CB 2.515 39.933 38.000 -0.969 0.000 1.314 298 I HN 0.554 nan 8.210 nan 0.000 0.445 299 T N 7.602 122.173 114.554 0.028 0.000 2.815 299 T HA 0.572 4.922 4.350 -0.000 0.000 0.289 299 T C -0.126 174.671 174.700 0.161 0.000 1.000 299 T CA -0.424 61.704 62.100 0.046 0.000 0.958 299 T CB 1.236 70.101 68.868 -0.006 0.000 0.944 299 T HN 0.661 nan 8.240 nan 0.000 0.442 300 I N 1.133 121.783 120.570 0.133 0.000 2.982 300 I HA 0.743 4.912 4.170 -0.000 0.000 0.312 300 I C -1.058 175.117 176.117 0.098 0.000 1.041 300 I CA -1.345 60.013 61.300 0.095 0.000 1.053 300 I CB 1.334 39.415 38.000 0.135 0.000 1.248 300 I HN 0.413 nan 8.210 nan 0.000 0.471 301 L N 1.991 123.226 121.223 0.020 0.000 2.331 301 L HA 0.532 4.872 4.340 -0.000 0.000 0.268 301 L C -1.653 175.067 176.870 -0.251 0.000 1.015 301 L CA -1.778 53.029 54.840 -0.056 0.000 0.807 301 L CB 1.548 43.510 42.059 -0.162 0.000 1.293 301 L HN 0.437 nan 8.230 nan 0.000 0.451 302 P HA -0.164 nan 4.420 nan 0.000 0.221 302 P C 0.888 177.713 177.300 -0.792 0.000 1.150 302 P CA 1.055 63.463 63.100 -1.154 0.000 0.800 302 P CB 0.091 31.426 31.700 -0.608 0.000 0.787 303 Q N -0.253 119.139 119.800 -0.680 0.000 2.439 303 Q HA -0.156 4.183 4.340 -0.000 0.000 0.211 303 Q C 1.464 177.292 176.000 -0.287 0.000 0.978 303 Q CA 1.303 56.754 55.803 -0.587 0.000 0.897 303 Q CB -0.750 27.495 28.738 -0.821 0.000 0.956 303 Q HN 0.279 nan 8.270 nan 0.000 0.483 304 Q N 0.208 119.854 119.800 -0.258 0.000 2.200 304 Q HA -0.002 4.338 4.340 -0.000 0.000 0.197 304 Q C 1.429 177.409 176.000 -0.034 0.000 0.953 304 Q CA 1.307 57.054 55.803 -0.094 0.000 0.851 304 Q CB -0.155 28.565 28.738 -0.029 0.000 0.938 304 Q HN 0.734 nan 8.270 nan 0.000 0.488 305 Y N -2.189 118.076 120.300 -0.057 0.000 2.482 305 Y HA 0.415 4.965 4.550 -0.000 0.000 0.270 305 Y C -0.180 175.675 175.900 -0.075 0.000 1.152 305 Y CA -0.500 57.540 58.100 -0.100 0.000 1.292 305 Y CB 0.292 38.670 38.460 -0.136 0.000 1.070 305 Y HN -0.138 nan 8.280 nan 0.000 0.528 306 L N 4.454 125.544 121.223 -0.221 0.000 2.314 306 L HA 0.375 4.714 4.340 -0.000 0.000 0.275 306 L C -0.138 176.830 176.870 0.165 0.000 1.068 306 L CA -1.165 53.644 54.840 -0.052 0.000 0.894 306 L CB 0.512 42.367 42.059 -0.339 0.000 1.275 306 L HN 0.336 nan 8.230 nan 0.000 0.432 307 R N 2.993 123.641 120.500 0.247 0.000 2.265 307 R HA 0.672 5.011 4.340 -0.000 0.000 0.319 307 R C -2.625 173.862 176.300 0.311 0.000 1.006 307 R CA -1.812 54.440 56.100 0.252 0.000 0.880 307 R CB 0.545 30.919 30.300 0.124 0.000 1.077 307 R HN 0.183 nan 8.270 nan 0.000 0.454 308 P HA -0.106 nan 4.420 nan 0.000 0.265 308 P C -0.686 176.587 177.300 -0.044 0.000 1.187 308 P CA -0.090 62.944 63.100 -0.110 0.000 0.766 308 P CB 0.577 32.207 31.700 -0.117 0.000 0.820 309 V N 3.598 123.461 119.914 -0.085 0.000 2.394 309 V HA 0.080 4.199 4.120 -0.000 0.000 0.282 309 V C 1.724 177.774 176.094 -0.072 0.000 1.031 309 V CA -0.095 62.176 62.300 -0.048 0.000 0.881 309 V CB 0.852 32.660 31.823 -0.025 0.000 0.982 309 V HN 0.659 nan 8.190 nan 0.000 0.451 310 E N 3.609 123.777 120.200 -0.053 0.000 2.019 310 E HA -0.190 4.160 4.350 -0.000 0.000 0.208 310 E C 0.015 176.581 176.600 -0.058 0.000 1.030 310 E CA 1.661 58.029 56.400 -0.053 0.000 0.856 310 E CB 0.238 29.914 29.700 -0.041 0.000 0.781 310 E HN 0.765 nan 8.360 nan 0.000 0.471 311 D N -0.003 120.368 120.400 -0.049 0.000 2.788 311 D HA 0.216 4.856 4.640 -0.000 0.000 0.247 311 D C -1.247 175.027 176.300 -0.043 0.000 1.236 311 D CA -0.333 53.639 54.000 -0.047 0.000 0.898 311 D CB 2.140 42.916 40.800 -0.040 0.000 1.401 311 D HN 0.155 nan 8.370 nan 0.000 0.549 312 V N 0.043 119.930 119.914 -0.045 0.000 2.334 312 V HA 0.654 4.774 4.120 -0.000 0.000 0.281 312 V C 1.054 177.127 176.094 -0.035 0.000 1.016 312 V CA -0.611 61.666 62.300 -0.039 0.000 0.832 312 V CB 1.157 32.955 31.823 -0.042 0.000 0.999 312 V HN 0.564 nan 8.190 nan 0.000 0.439 313 A N 3.581 126.383 122.820 -0.030 0.000 2.172 313 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 313 A C 1.827 179.396 177.584 -0.025 0.000 1.154 313 A CA 1.609 53.630 52.037 -0.027 0.000 0.701 313 A CB -0.556 18.429 19.000 -0.024 0.000 0.789 313 A HN 1.297 nan 8.150 nan 0.000 0.465 314 T N -2.963 111.576 114.554 -0.026 0.000 3.144 314 T HA 0.368 4.718 4.350 -0.000 0.000 0.249 314 T C 0.453 175.135 174.700 -0.030 0.000 1.089 314 T CA 0.492 62.577 62.100 -0.025 0.000 0.989 314 T CB -0.252 68.602 68.868 -0.023 0.000 0.992 314 T HN 0.466 nan 8.240 nan 0.000 0.540 315 S N -0.087 115.593 115.700 -0.034 0.000 2.638 315 S HA 0.531 5.001 4.470 -0.000 0.000 0.274 315 S C -0.448 174.130 174.600 -0.036 0.000 1.157 315 S CA -0.610 57.567 58.200 -0.038 0.000 0.826 315 S CB 2.071 65.242 63.200 -0.049 0.000 1.139 315 S HN 0.056 nan 8.310 nan 0.000 0.474 316 Q N 0.762 120.541 119.800 -0.034 0.000 2.185 316 Q HA 0.355 4.695 4.340 -0.000 0.000 0.234 316 Q C -0.442 175.540 176.000 -0.030 0.000 0.819 316 Q CA 0.236 56.022 55.803 -0.030 0.000 0.961 316 Q CB 0.250 28.975 28.738 -0.022 0.000 1.140 316 Q HN 0.727 nan 8.270 nan 0.000 0.492 317 D N 0.517 120.896 120.400 -0.035 0.000 2.414 317 D HA 0.072 4.712 4.640 -0.000 0.000 0.259 317 D C -0.628 175.648 176.300 -0.041 0.000 1.269 317 D CA 0.039 54.025 54.000 -0.023 0.000 1.028 317 D CB 0.364 41.148 40.800 -0.028 0.000 1.093 317 D HN 0.040 nan 8.370 nan 0.000 0.545 318 D N 0.248 120.643 120.400 -0.009 0.000 2.453 318 D HA 0.165 4.805 4.640 -0.000 0.000 0.223 318 D C -0.560 175.644 176.300 -0.160 0.000 1.183 318 D CA -0.153 53.789 54.000 -0.097 0.000 0.933 318 D CB -0.296 40.516 40.800 0.019 0.000 1.038 318 D HN 0.114 nan 8.370 nan 0.000 0.513 319 c N 3.144 121.603 118.600 -0.235 0.000 2.347 319 c HA 0.393 4.962 4.570 -0.000 0.000 0.353 319 c C -0.071 173.883 174.090 -0.226 0.000 1.273 319 c CA -0.745 55.487 56.329 -0.162 0.000 1.861 319 c CB -1.124 41.321 42.510 -0.109 0.000 2.420 319 c HN 0.425 nan 8.230 nan 0.000 0.542 320 Y N 1.041 121.378 120.300 0.062 0.000 2.468 320 Y HA 0.514 5.064 4.550 -0.000 0.000 0.342 320 Y C 0.237 176.225 175.900 0.148 0.000 1.021 320 Y CA -0.834 57.343 58.100 0.128 0.000 1.079 320 Y CB 1.081 39.674 38.460 0.222 0.000 1.226 320 Y HN 0.526 nan 8.280 nan 0.000 0.460 321 K N 3.077 123.647 120.400 0.284 0.000 2.213 321 K HA 0.330 4.649 4.320 -0.000 0.000 0.270 321 K C -1.079 175.652 176.600 0.219 0.000 1.002 321 K CA -0.590 55.828 56.287 0.219 0.000 0.868 321 K CB 0.620 33.189 32.500 0.114 0.000 1.093 321 K HN 0.710 nan 8.250 nan 0.000 0.454 322 F N 3.782 123.698 119.950 -0.057 0.000 2.571 322 F HA 0.078 4.605 4.527 -0.001 0.000 0.384 322 F C 0.662 176.460 175.800 -0.004 0.000 1.058 322 F CA 0.124 58.039 58.000 -0.140 0.000 1.200 322 F CB 0.737 39.331 39.000 -0.675 0.000 1.077 322 F HN 0.720 nan 8.300 nan 0.000 0.558 323 A N 7.779 130.372 122.820 -0.379 0.000 2.370 323 A HA 0.311 4.631 4.320 -0.000 0.000 0.238 323 A C 0.303 177.666 177.584 -0.368 0.000 1.289 323 A CA -0.194 51.693 52.037 -0.250 0.000 0.885 323 A CB -0.748 18.206 19.000 -0.076 0.000 0.961 323 A HN 0.638 nan 8.150 nan 0.000 0.499 324 I N 0.951 121.077 120.570 -0.739 0.000 2.441 324 I HA 0.473 4.643 4.170 -0.000 0.000 0.295 324 I C 0.113 176.157 176.117 -0.122 0.000 0.994 324 I CA -0.425 60.646 61.300 -0.382 0.000 1.144 324 I CB 2.047 39.835 38.000 -0.354 0.000 1.314 324 I HN 0.263 nan 8.210 nan 0.000 0.445 325 S N 4.409 120.005 115.700 -0.173 0.000 2.625 325 S HA 0.544 5.014 4.470 -0.000 0.000 0.271 325 S C -1.153 173.120 174.600 -0.545 0.000 1.161 325 S CA -1.018 56.926 58.200 -0.427 0.000 0.820 325 S CB 2.077 65.134 63.200 -0.239 0.000 1.137 325 S HN 0.638 nan 8.310 nan 0.000 0.470 326 Q N 0.474 119.846 119.800 -0.714 0.000 2.193 326 Q HA 0.820 5.160 4.340 -0.000 0.000 0.246 326 Q C -0.523 175.344 176.000 -0.223 0.000 0.959 326 Q CA -0.936 54.574 55.803 -0.487 0.000 0.904 326 Q CB 1.486 29.911 28.738 -0.522 0.000 1.238 326 Q HN 0.743 nan 8.270 nan 0.000 0.469 327 S N -0.541 115.084 115.700 -0.124 0.000 2.556 327 S HA 0.362 4.832 4.470 -0.000 0.000 0.271 327 S C -0.506 174.035 174.600 -0.099 0.000 1.135 327 S CA -0.513 57.625 58.200 -0.104 0.000 0.858 327 S CB 1.766 64.907 63.200 -0.099 0.000 1.114 327 S HN 0.608 nan 8.310 nan 0.000 0.468 328 S N 1.393 117.030 115.700 -0.106 0.000 2.511 328 S HA 0.088 4.558 4.470 -0.000 0.000 0.214 328 S C 1.282 175.768 174.600 -0.190 0.000 0.997 328 S CA 0.535 58.657 58.200 -0.130 0.000 0.908 328 S CB 0.115 63.267 63.200 -0.081 0.000 0.803 328 S HN 0.962 nan 8.310 nan 0.000 0.504 329 T N -1.286 113.170 114.554 -0.163 0.000 3.040 329 T HA 0.604 4.954 4.350 -0.000 0.000 0.266 329 T C 0.825 175.405 174.700 -0.200 0.000 1.005 329 T CA 0.233 62.227 62.100 -0.177 0.000 0.906 329 T CB 0.549 69.335 68.868 -0.136 0.000 1.082 329 T HN 0.665 nan 8.240 nan 0.000 0.531 330 G N 0.848 109.543 108.800 -0.175 0.000 2.331 330 G HA2 0.134 4.094 3.960 -0.000 0.000 0.479 330 G HA3 0.134 4.094 3.960 -0.000 0.000 0.479 330 G C -0.699 174.155 174.900 -0.075 0.000 1.262 330 G CA -0.598 44.424 45.100 -0.130 0.000 1.029 330 G HN 0.323 nan 8.290 nan 0.000 0.487 331 T N 0.068 114.605 114.554 -0.029 0.000 2.907 331 T HA 0.510 4.859 4.350 -0.000 0.000 0.298 331 T C 0.110 174.786 174.700 -0.039 0.000 1.017 331 T CA 0.169 62.262 62.100 -0.011 0.000 1.118 331 T CB 1.318 70.198 68.868 0.020 0.000 0.948 331 T HN 1.137 nan 8.240 nan 0.000 0.531 332 V N 4.641 124.537 119.914 -0.030 0.000 2.482 332 V HA 0.330 4.450 4.120 -0.000 0.000 0.295 332 V C -0.204 175.897 176.094 0.011 0.000 1.026 332 V CA -0.735 61.553 62.300 -0.022 0.000 0.856 332 V CB 1.555 33.356 31.823 -0.038 0.000 1.001 332 V HN 0.884 nan 8.190 nan 0.000 0.424 333 M N 4.500 124.126 119.600 0.043 0.000 2.261 333 M HA 0.467 4.946 4.480 -0.000 0.000 0.349 333 M C 0.869 177.227 176.300 0.097 0.000 1.305 333 M CA 0.123 55.466 55.300 0.072 0.000 1.240 333 M CB 0.785 33.445 32.600 0.100 0.000 1.394 333 M HN 0.795 nan 8.290 nan 0.000 0.438 334 G N 1.048 109.894 108.800 0.078 0.000 2.641 334 G HA2 0.564 4.523 3.960 -0.000 0.000 0.239 334 G HA3 0.564 4.523 3.960 -0.000 0.000 0.239 334 G C 0.816 175.777 174.900 0.102 0.000 1.402 334 G CA -0.083 45.066 45.100 0.082 0.000 1.046 334 G HN 0.694 nan 8.290 nan 0.000 0.565 335 A N -1.367 121.516 122.820 0.105 0.000 2.024 335 A HA 0.021 4.340 4.320 -0.000 0.000 0.220 335 A C 2.527 180.178 177.584 0.112 0.000 1.164 335 A CA 1.886 54.000 52.037 0.128 0.000 0.643 335 A CB -0.699 18.424 19.000 0.205 0.000 0.806 335 A HN 0.484 nan 8.150 nan 0.000 0.451 336 V N 0.543 120.512 119.914 0.092 0.000 2.231 336 V HA -0.335 3.785 4.120 -0.000 0.000 0.250 336 V C 2.465 178.616 176.094 0.096 0.000 1.058 336 V CA 2.257 64.604 62.300 0.079 0.000 1.022 336 V CB -0.594 31.268 31.823 0.065 0.000 0.640 336 V HN 0.561 nan 8.190 nan 0.000 0.445 337 I N -0.755 119.894 120.570 0.131 0.000 2.133 337 I HA -0.248 3.921 4.170 -0.000 0.000 0.238 337 I C 2.497 178.785 176.117 0.286 0.000 1.074 337 I CA 2.009 63.443 61.300 0.222 0.000 1.342 337 I CB -0.893 37.234 38.000 0.212 0.000 1.053 337 I HN 0.327 nan 8.210 nan 0.000 0.404 338 M N -0.035 119.703 119.600 0.230 0.000 2.279 338 M HA -0.211 4.269 4.480 -0.000 0.000 0.264 338 M C 1.890 178.255 176.300 0.110 0.000 1.062 338 M CA 1.539 56.968 55.300 0.215 0.000 1.099 338 M CB -0.569 32.102 32.600 0.118 0.000 1.394 338 M HN 0.214 nan 8.290 nan 0.000 0.426 339 E N 0.132 120.362 120.200 0.051 0.000 2.338 339 E HA -0.096 4.254 4.350 -0.000 0.000 0.197 339 E C 2.015 178.567 176.600 -0.080 0.000 1.007 339 E CA 0.774 57.177 56.400 0.005 0.000 0.849 339 E CB -0.150 29.576 29.700 0.044 0.000 0.774 339 E HN 0.614 nan 8.360 nan 0.000 0.506 340 G N -0.156 108.481 108.800 -0.271 0.000 2.572 340 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.216 340 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.216 340 G C 0.103 174.348 174.900 -1.091 0.000 1.133 340 G CA 0.208 44.820 45.100 -0.813 0.000 0.791 340 G HN 0.006 nan 8.290 nan 0.000 0.538 341 F N -2.553 117.437 119.950 0.066 0.000 2.599 341 F HA 0.457 4.984 4.527 -0.000 0.000 0.311 341 F C -0.916 174.949 175.800 0.109 0.000 1.076 341 F CA -2.113 55.941 58.000 0.089 0.000 0.937 341 F CB 1.231 40.336 39.000 0.175 0.000 1.282 341 F HN -0.090 nan 8.300 nan 0.000 0.460 342 Y N 2.281 122.665 120.300 0.140 0.000 2.365 342 Y HA 0.606 5.156 4.550 -0.000 0.000 0.340 342 Y C -0.824 174.972 175.900 -0.173 0.000 1.016 342 Y CA -1.102 56.989 58.100 -0.016 0.000 1.196 342 Y CB 0.667 39.114 38.460 -0.022 0.000 1.167 342 Y HN 0.304 nan 8.280 nan 0.000 0.509 343 V N 7.482 127.068 119.914 -0.547 0.000 2.409 343 V HA 0.356 4.476 4.120 -0.000 0.000 0.291 343 V C -0.678 174.816 176.094 -1.000 0.000 1.020 343 V CA -1.025 60.766 62.300 -0.848 0.000 0.848 343 V CB 1.315 32.702 31.823 -0.726 0.000 0.990 343 V HN 0.538 nan 8.190 nan 0.000 0.430 344 V N 5.526 124.802 119.914 -1.064 0.000 2.350 344 V HA 0.421 4.541 4.120 -0.000 0.000 0.276 344 V C -0.449 175.112 176.094 -0.888 0.000 1.028 344 V CA -0.314 61.487 62.300 -0.830 0.000 0.860 344 V CB 1.170 32.647 31.823 -0.577 0.000 0.990 344 V HN 0.707 nan 8.190 nan 0.000 0.453 345 F N 2.890 122.322 119.950 -0.863 0.000 2.499 345 F HA 0.286 4.813 4.527 -0.000 0.000 0.353 345 F C 0.813 176.257 175.800 -0.593 0.000 1.196 345 F CA -0.611 56.820 58.000 -0.947 0.000 1.244 345 F CB 0.357 38.240 39.000 -1.861 0.000 1.577 345 F HN 0.434 nan 8.300 nan 0.000 0.614 346 D N 2.677 122.950 120.400 -0.213 0.000 2.558 346 D HA 0.102 4.742 4.640 -0.000 0.000 0.221 346 D C 1.493 177.811 176.300 0.030 0.000 1.143 346 D CA 0.108 54.062 54.000 -0.076 0.000 1.010 346 D CB 0.191 40.956 40.800 -0.058 0.000 1.068 346 D HN 0.414 nan 8.370 nan 0.000 0.511 347 R N 1.381 121.936 120.500 0.092 0.000 2.091 347 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 347 R C 2.099 178.511 176.300 0.188 0.000 1.136 347 R CA 1.535 57.782 56.100 0.245 0.000 0.959 347 R CB -0.080 30.403 30.300 0.305 0.000 0.856 347 R HN 0.359 nan 8.270 nan 0.000 0.437 348 A N 1.219 124.119 122.820 0.133 0.000 1.978 348 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 348 A C 1.684 179.298 177.584 0.051 0.000 1.170 348 A CA 1.325 53.420 52.037 0.097 0.000 0.636 348 A CB -0.210 18.839 19.000 0.082 0.000 0.810 348 A HN 0.258 nan 8.150 nan 0.000 0.448 349 R N -1.324 119.186 120.500 0.016 0.000 2.432 349 R HA 0.209 4.548 4.340 -0.000 0.000 0.260 349 R C -0.467 175.833 176.300 -0.001 0.000 0.935 349 R CA -0.060 56.025 56.100 -0.026 0.000 1.080 349 R CB 0.177 30.409 30.300 -0.113 0.000 1.155 349 R HN 0.383 nan 8.270 nan 0.000 0.531 350 K N 1.830 122.265 120.400 0.059 0.000 3.257 350 K HA -0.218 4.101 4.320 -0.000 0.000 0.270 350 K C -0.714 175.944 176.600 0.096 0.000 0.984 350 K CA 0.955 57.300 56.287 0.097 0.000 0.739 350 K CB -1.115 31.422 32.500 0.062 0.000 1.351 350 K HN 0.510 nan 8.250 nan 0.000 0.463 351 R N -0.771 119.781 120.500 0.086 0.000 2.680 351 R HA 0.641 4.981 4.340 -0.000 0.000 0.269 351 R C -1.031 175.314 176.300 0.075 0.000 1.026 351 R CA -1.109 55.050 56.100 0.098 0.000 0.889 351 R CB 1.266 31.585 30.300 0.031 0.000 1.241 351 R HN 0.052 nan 8.270 nan 0.000 0.463 352 I N 1.274 121.886 120.570 0.070 0.000 2.406 352 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 352 I C 0.213 176.220 176.117 -0.183 0.000 0.999 352 I CA -0.883 60.279 61.300 -0.230 0.000 1.124 352 I CB 2.268 40.021 38.000 -0.413 0.000 1.289 352 I HN 0.862 nan 8.210 nan 0.000 0.441 353 G N 5.479 113.976 108.800 -0.504 0.000 2.348 353 G HA2 0.669 4.629 3.960 -0.000 0.000 0.312 353 G HA3 0.669 4.629 3.960 -0.000 0.000 0.312 353 G C -1.223 173.164 174.900 -0.855 0.000 1.126 353 G CA -0.207 44.362 45.100 -0.884 0.000 0.865 353 G HN 0.341 nan 8.290 nan 0.000 0.474 354 F N 0.931 120.560 119.950 -0.534 0.000 2.507 354 F HA 0.701 5.228 4.527 -0.000 0.000 0.325 354 F C 0.460 176.087 175.800 -0.288 0.000 1.116 354 F CA -0.451 57.329 58.000 -0.366 0.000 0.930 354 F CB 2.659 41.481 39.000 -0.297 0.000 1.146 354 F HN 0.698 nan 8.300 nan 0.000 0.447 355 A N 1.832 124.670 122.820 0.030 0.000 2.556 355 A HA 0.775 5.095 4.320 -0.000 0.000 0.294 355 A C -1.301 176.487 177.584 0.341 0.000 1.091 355 A CA -0.851 51.261 52.037 0.124 0.000 0.704 355 A CB 1.156 20.104 19.000 -0.087 0.000 1.300 355 A HN 0.439 nan 8.150 nan 0.000 0.406 356 V N 1.615 121.715 119.914 0.310 0.000 2.599 356 V HA 0.226 4.345 4.120 -0.000 0.000 0.300 356 V C 1.166 177.377 176.094 0.196 0.000 1.034 356 V CA 0.417 62.834 62.300 0.196 0.000 1.115 356 V CB 1.107 32.967 31.823 0.062 0.000 0.934 356 V HN 0.903 nan 8.190 nan 0.000 0.485 357 S N 4.047 119.812 115.700 0.109 0.000 2.548 357 S HA 0.395 4.865 4.470 -0.000 0.000 0.277 357 S C 1.272 176.005 174.600 0.222 0.000 1.315 357 S CA -0.164 58.144 58.200 0.179 0.000 1.050 357 S CB 1.266 64.546 63.200 0.133 0.000 0.918 357 S HN 0.999 nan 8.310 nan 0.000 0.497 358 A N 3.254 126.155 122.820 0.134 0.000 2.216 358 A HA -0.024 4.295 4.320 -0.000 0.000 0.214 358 A C 1.873 179.521 177.584 0.107 0.000 1.160 358 A CA 1.249 53.346 52.037 0.099 0.000 0.725 358 A CB -1.121 17.887 19.000 0.013 0.000 0.784 358 A HN 1.239 nan 8.150 nan 0.000 0.472 359 c N -1.367 117.302 118.600 0.115 0.000 3.336 359 c HA 0.330 4.900 4.570 -0.000 0.000 0.291 359 c C 0.958 175.083 174.090 0.058 0.000 1.363 359 c CA -0.104 56.263 56.329 0.063 0.000 1.737 359 c CB -1.573 40.961 42.510 0.039 0.000 2.274 359 c HN 0.691 nan 8.230 nan 0.000 0.663 360 H N 1.698 120.785 119.070 0.029 0.000 2.852 360 H HA 0.352 4.908 4.556 -0.000 0.000 0.362 360 H C 0.063 175.424 175.328 0.054 0.000 1.122 360 H CA 0.925 56.967 56.048 -0.010 0.000 1.419 360 H CB 0.831 30.529 29.762 -0.106 0.000 1.401 360 H HN 0.497 nan 8.280 nan 0.000 0.609 361 V N 3.245 123.071 119.914 -0.147 0.000 2.439 361 V HA 0.264 4.384 4.120 -0.000 0.000 0.271 361 V C 0.123 176.059 176.094 -0.263 0.000 1.040 361 V CA -0.368 61.790 62.300 -0.236 0.000 1.002 361 V CB -0.340 31.384 31.823 -0.165 0.000 1.000 361 V HN 1.051 nan 8.190 nan 0.000 0.477 362 H N 2.969 121.803 119.070 -0.392 0.000 2.907 362 H HA 0.800 5.355 4.556 -0.000 0.000 0.361 362 H C -1.012 174.228 175.328 -0.147 0.000 1.194 362 H CA -0.327 55.565 56.048 -0.260 0.000 1.152 362 H CB 2.171 31.783 29.762 -0.251 0.000 1.867 362 H HN 0.675 nan 8.280 nan 0.000 0.561 363 D N 0.063 120.486 120.400 0.038 0.000 2.697 363 D HA 0.179 4.819 4.640 -0.000 0.000 0.214 363 D C 0.041 176.441 176.300 0.167 0.000 1.252 363 D CA -0.538 53.488 54.000 0.043 0.000 1.090 363 D CB 0.431 41.248 40.800 0.028 0.000 1.203 363 D HN 0.489 nan 8.370 nan 0.000 0.626 364 E N -1.777 118.569 120.200 0.244 0.000 2.603 364 E HA 0.305 4.654 4.350 -0.000 0.000 0.211 364 E C -0.176 176.611 176.600 0.311 0.000 0.995 364 E CA -0.274 56.274 56.400 0.247 0.000 0.990 364 E CB 0.159 29.976 29.700 0.196 0.000 1.036 364 E HN 0.191 nan 8.360 nan 0.000 0.475 365 F N 0.573 120.556 119.950 0.055 0.000 2.463 365 F HA 0.384 4.910 4.527 -0.000 0.000 0.225 365 F C 1.077 176.905 175.800 0.047 0.000 1.146 365 F CA -0.005 58.026 58.000 0.052 0.000 0.956 365 F CB -0.328 38.709 39.000 0.062 0.000 1.076 365 F HN -0.282 nan 8.300 nan 0.000 0.649 366 R N -0.317 120.354 120.500 0.284 0.000 2.549 366 R HA 0.619 4.959 4.340 -0.000 0.000 0.267 366 R C -1.069 175.305 176.300 0.123 0.000 1.045 366 R CA -0.274 55.920 56.100 0.157 0.000 1.115 366 R CB 0.993 31.374 30.300 0.135 0.000 1.121 366 R HN 0.267 nan 8.270 nan 0.000 0.543 367 T N -0.048 114.565 114.554 0.097 0.000 2.889 367 T HA 0.392 4.741 4.350 -0.000 0.000 0.315 367 T C -0.878 173.851 174.700 0.049 0.000 1.291 367 T CA -0.778 61.395 62.100 0.122 0.000 1.028 367 T CB 1.914 70.839 68.868 0.095 0.000 1.235 367 T HN 0.702 nan 8.240 nan 0.000 0.491 368 A N 1.367 124.169 122.820 -0.030 0.000 2.498 368 A HA 0.711 5.030 4.320 -0.000 0.000 0.239 368 A C 0.300 177.807 177.584 -0.128 0.000 1.068 368 A CA -0.063 51.835 52.037 -0.232 0.000 0.766 368 A CB -0.240 18.321 19.000 -0.732 0.000 1.003 368 A HN 1.271 nan 8.150 nan 0.000 0.497 369 A N 1.485 124.342 122.820 0.062 0.000 2.515 369 A HA 0.663 4.982 4.320 -0.000 0.000 0.298 369 A C -1.108 176.558 177.584 0.137 0.000 1.059 369 A CA -0.441 51.644 52.037 0.080 0.000 0.698 369 A CB 1.635 20.650 19.000 0.026 0.000 1.289 369 A HN 1.299 nan 8.150 nan 0.000 0.404 370 V N 1.896 121.854 119.914 0.074 0.000 2.443 370 V HA 0.526 4.646 4.120 -0.000 0.000 0.293 370 V C -0.446 175.562 176.094 -0.143 0.000 1.021 370 V CA -0.275 62.008 62.300 -0.028 0.000 0.848 370 V CB 1.209 33.063 31.823 0.051 0.000 0.998 370 V HN 0.976 nan 8.190 nan 0.000 0.424 371 E N 2.237 122.276 120.200 -0.268 0.000 2.317 371 E HA 0.859 5.209 4.350 -0.000 0.000 0.270 371 E C -0.053 176.155 176.600 -0.653 0.000 0.885 371 E CA -0.581 55.613 56.400 -0.342 0.000 0.760 371 E CB 2.804 32.468 29.700 -0.059 0.000 1.227 371 E HN 0.896 nan 8.360 nan 0.000 0.434 372 G N 1.530 109.729 108.800 -1.001 0.000 2.495 372 G HA2 0.441 4.400 3.960 -0.000 0.000 0.294 372 G HA3 0.441 4.400 3.960 -0.000 0.000 0.294 372 G C -2.910 171.588 174.900 -0.669 0.000 1.397 372 G CA -0.846 43.507 45.100 -1.245 0.000 0.790 372 G HN 0.369 nan 8.290 nan 0.000 0.486 373 P HA 0.664 nan 4.420 nan 0.000 0.282 373 P C -1.326 175.719 177.300 -0.424 0.000 1.249 373 P CA -0.358 62.630 63.100 -0.187 0.000 0.806 373 P CB 1.130 32.921 31.700 0.152 0.000 0.984 374 F N -0.377 119.594 119.950 0.035 0.000 2.523 374 F HA 0.359 4.886 4.527 -0.001 0.000 0.329 374 F C 0.364 176.211 175.800 0.077 0.000 1.061 374 F CA -1.077 56.966 58.000 0.072 0.000 0.967 374 F CB 1.529 40.615 39.000 0.144 0.000 1.218 374 F HN -0.045 nan 8.300 nan 0.000 0.480 375 V N 1.480 121.544 119.914 0.249 0.000 2.385 375 V HA 0.406 4.526 4.120 -0.000 0.000 0.269 375 V C -0.419 175.743 176.094 0.113 0.000 1.043 375 V CA -0.284 62.104 62.300 0.147 0.000 0.906 375 V CB 0.734 32.617 31.823 0.099 0.000 0.995 375 V HN 0.798 nan 8.190 nan 0.000 0.467 376 T N 6.499 121.105 114.554 0.087 0.000 2.949 376 T HA 0.572 4.922 4.350 -0.000 0.000 0.300 376 T C -0.351 174.368 174.700 0.032 0.000 0.988 376 T CA -0.442 61.676 62.100 0.030 0.000 0.993 376 T CB 1.071 69.945 68.868 0.010 0.000 0.984 376 T HN 0.325 nan 8.240 nan 0.000 0.442 377 L N 2.344 123.576 121.223 0.015 0.000 2.421 377 L HA 0.457 4.797 4.340 -0.000 0.000 0.263 377 L C 0.229 177.105 176.870 0.010 0.000 1.122 377 L CA -0.695 54.155 54.840 0.017 0.000 0.804 377 L CB 0.354 42.419 42.059 0.010 0.000 1.150 377 L HN 0.660 nan 8.230 nan 0.000 0.457 378 D N 0.762 121.171 120.400 0.015 0.000 2.870 378 D HA -0.211 4.428 4.640 -0.000 0.000 0.228 378 D C 1.088 177.399 176.300 0.018 0.000 1.147 378 D CA 0.780 54.787 54.000 0.011 0.000 0.757 378 D CB -0.800 40.000 40.800 0.000 0.000 1.091 378 D HN 0.618 nan 8.370 nan 0.000 0.429 379 M N -0.449 119.169 119.600 0.029 0.000 2.202 379 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 379 M C 2.016 178.343 176.300 0.046 0.000 1.063 379 M CA 1.552 56.876 55.300 0.041 0.000 1.097 379 M CB -0.079 32.553 32.600 0.053 0.000 1.382 379 M HN -0.060 nan 8.290 nan 0.000 0.413 380 E N 0.759 120.983 120.200 0.039 0.000 2.110 380 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 380 E C 1.311 177.930 176.600 0.032 0.000 0.988 380 E CA 1.129 57.551 56.400 0.037 0.000 0.804 380 E CB -0.208 29.509 29.700 0.028 0.000 0.745 380 E HN 0.386 nan 8.360 nan 0.000 0.458 381 D N -1.041 119.372 120.400 0.021 0.000 2.378 381 D HA -0.097 4.543 4.640 -0.000 0.000 0.222 381 D C 1.105 177.419 176.300 0.024 0.000 0.980 381 D CA 0.441 54.448 54.000 0.013 0.000 0.907 381 D CB -0.273 40.526 40.800 -0.001 0.000 0.899 381 D HN 0.268 nan 8.370 nan 0.000 0.527 382 c N 0.486 119.111 118.600 0.042 0.000 2.481 382 c HA 0.212 4.781 4.570 -0.000 0.000 0.275 382 c C 1.628 175.780 174.090 0.103 0.000 1.419 382 c CA -0.243 56.124 56.329 0.063 0.000 1.773 382 c CB -0.923 41.637 42.510 0.083 0.000 1.862 382 c HN 0.240 nan 8.230 nan 0.000 0.530 383 G N -0.771 108.090 108.800 0.101 0.000 2.353 383 G HA2 0.404 4.364 3.960 -0.000 0.000 0.284 383 G HA3 0.404 4.364 3.960 -0.000 0.000 0.284 383 G C -0.892 174.101 174.900 0.155 0.000 1.172 383 G CA -0.039 45.144 45.100 0.138 0.000 0.854 383 G HN 0.443 nan 8.290 nan 0.000 0.485 384 Y N 2.964 123.329 120.300 0.108 0.000 2.359 384 Y HA 0.316 4.865 4.550 -0.001 0.000 0.334 384 Y C 0.404 176.363 175.900 0.099 0.000 1.058 384 Y CA -0.310 57.858 58.100 0.115 0.000 1.244 384 Y CB 0.587 39.166 38.460 0.198 0.000 1.187 384 Y HN 0.603 nan 8.280 nan 0.000 0.510 385 N N 0.000 118.301 118.700 -0.665 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 385 N CA 0.000 52.704 53.050 -0.577 0.000 0.885 385 N CB 0.000 38.315 38.487 -0.287 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667