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 1ga6_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGTAKGHNPT EFPTIYDASS APTAANTTVG IITIGGVSQT LQDLQQFTSA DATA SEQUENCE NGLASVNTQT IQTGSSNGDY SDDQQGQGEW DLDSQSIVGS AGGAVQQLLF DATA SEQUENCE YMADQSASGN TGLTQAFNQA VSDNVAKVIN VSLGWcEADA NADGTLQAED DATA SEQUENCE RIFATAAAQG QTFSVSSGDE GVYEcNNRGY PDGSTYSVSW PASSPNVIAV DATA SEQUENCE GGTTLYTTSA GAYSNETVWN EGLDSNGKLW ATGGGYSVYE SKPSWQSVVS DATA SEQUENCE GTPGRRLLPD ISFDAAQGTG ALIYNYGQLQ QIGGTSLASP IFVGLWARLQ DATA SEQUENCE SANSNSLGFP AASFYSAISS TPSLVHDVKS GNNGYGGYGY NAGTGWDYPT DATA SEQUENCE GWGSLDIAKL SAYIRSNGF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.492 177.584 -0.154 0.000 1.274 2 A CA 0.000 51.939 52.037 -0.164 0.000 0.836 2 A CB 0.000 18.941 19.000 -0.099 0.000 0.831 3 G N -1.141 107.635 108.800 -0.041 0.000 2.782 3 G HA2 0.388 4.346 3.960 -0.002 0.000 0.228 3 G HA3 0.388 4.346 3.960 -0.002 0.000 0.228 3 G C -0.265 174.717 174.900 0.137 0.000 1.372 3 G CA 0.069 45.195 45.100 0.042 0.000 0.862 3 G HN 1.918 nan 8.290 nan 0.000 0.547 4 T N 0.432 115.097 114.554 0.186 0.000 2.863 4 T HA 0.746 5.095 4.350 -0.002 0.000 0.285 4 T C 0.429 175.217 174.700 0.146 0.000 1.009 4 T CA 0.524 62.727 62.100 0.172 0.000 0.989 4 T CB 1.783 70.692 68.868 0.068 0.000 1.004 4 T HN 1.850 nan 8.240 nan 0.000 0.455 5 A N 3.893 126.760 122.820 0.077 0.000 2.269 5 A HA 0.681 5.000 4.320 -0.002 0.000 0.302 5 A C 0.132 177.664 177.584 -0.087 0.000 1.266 5 A CA -0.389 51.570 52.037 -0.131 0.000 0.894 5 A CB -0.124 18.781 19.000 -0.158 0.000 1.147 5 A HN 0.849 nan 8.150 nan 0.000 0.537 6 K N 1.742 122.067 120.400 -0.125 0.000 2.578 6 K HA 0.679 4.997 4.320 -0.002 0.000 0.287 6 K C 0.110 176.494 176.600 -0.359 0.000 1.010 6 K CA -0.559 55.601 56.287 -0.211 0.000 0.889 6 K CB 0.809 33.170 32.500 -0.232 0.000 1.514 6 K HN 0.649 nan 8.250 nan 0.000 0.424 7 G N 0.434 109.031 108.800 -0.339 0.000 2.606 7 G HA2 0.353 4.311 3.960 -0.002 0.000 0.252 7 G HA3 0.353 4.311 3.960 -0.002 0.000 0.252 7 G C -0.810 173.692 174.900 -0.663 0.000 1.206 7 G CA -0.276 44.622 45.100 -0.337 0.000 0.861 7 G HN 0.543 nan 8.290 nan 0.000 0.561 8 H N 0.317 119.321 119.070 -0.111 0.000 2.771 8 H HA 0.232 4.787 4.556 -0.002 0.000 0.361 8 H C -0.369 174.818 175.328 -0.236 0.000 1.108 8 H CA -0.827 55.099 56.048 -0.203 0.000 1.201 8 H CB 1.832 31.400 29.762 -0.324 0.000 1.681 8 H HN 0.367 nan 8.280 nan 0.000 0.534 9 N N 3.000 121.626 118.700 -0.122 0.000 2.492 9 N HA 0.022 4.760 4.740 -0.002 0.000 0.260 9 N C -1.596 173.785 175.510 -0.216 0.000 1.215 9 N CA -1.494 51.501 53.050 -0.091 0.000 0.923 9 N CB 0.828 39.292 38.487 -0.038 0.000 1.092 9 N HN 0.346 nan 8.380 nan 0.000 0.448 10 P HA -0.138 nan 4.420 nan 0.000 0.217 10 P C 1.026 178.348 177.300 0.037 0.000 1.148 10 P CA 1.581 64.684 63.100 0.004 0.000 0.828 10 P CB 0.043 31.885 31.700 0.237 0.000 0.783 11 T N -3.552 111.060 114.554 0.097 0.000 3.051 11 T HA -0.094 4.255 4.350 -0.002 0.000 0.269 11 T C 1.462 176.157 174.700 -0.008 0.000 1.127 11 T CA 0.916 63.064 62.100 0.079 0.000 1.107 11 T CB -0.752 68.149 68.868 0.055 0.000 0.898 11 T HN 0.269 nan 8.240 nan 0.000 0.517 12 E N 0.011 120.123 120.200 -0.147 0.000 2.299 12 E HA 0.084 4.433 4.350 -0.002 0.000 0.193 12 E C 1.250 177.784 176.600 -0.110 0.000 0.998 12 E CA 0.340 56.646 56.400 -0.157 0.000 0.851 12 E CB -0.215 29.360 29.700 -0.209 0.000 0.795 12 E HN 0.500 nan 8.360 nan 0.000 0.492 13 F N 0.815 120.820 119.950 0.091 0.000 2.216 13 F HA -0.071 4.454 4.527 -0.003 0.000 0.300 13 F C -0.734 175.163 175.800 0.163 0.000 1.085 13 F CA 0.442 58.525 58.000 0.139 0.000 1.326 13 F CB -1.667 37.445 39.000 0.187 0.000 1.027 13 F HN 0.084 nan 8.300 nan 0.000 0.497 14 P HA -0.111 nan 4.420 nan 0.000 0.215 14 P C 1.722 179.114 177.300 0.154 0.000 1.153 14 P CA 2.010 65.230 63.100 0.199 0.000 0.853 14 P CB -0.189 31.590 31.700 0.132 0.000 0.788 15 T N -0.631 113.982 114.554 0.098 0.000 2.777 15 T HA -0.072 4.277 4.350 -0.002 0.000 0.266 15 T C 1.745 176.476 174.700 0.053 0.000 1.040 15 T CA 1.003 63.141 62.100 0.064 0.000 1.141 15 T CB -0.875 68.010 68.868 0.028 0.000 0.868 15 T HN 0.044 nan 8.240 nan 0.000 0.444 16 I N -0.290 120.286 120.570 0.010 0.000 2.226 16 I HA -0.171 3.998 4.170 -0.002 0.000 0.245 16 I C 1.223 177.239 176.117 -0.167 0.000 1.100 16 I CA 1.455 62.679 61.300 -0.126 0.000 1.374 16 I CB -0.204 37.622 38.000 -0.289 0.000 1.057 16 I HN 0.262 nan 8.210 nan 0.000 0.413 17 Y N 0.002 120.450 120.300 0.246 0.000 2.625 17 Y HA 0.154 4.703 4.550 -0.002 0.000 0.285 17 Y C 0.338 176.335 175.900 0.161 0.000 1.168 17 Y CA -0.656 57.588 58.100 0.240 0.000 1.250 17 Y CB -0.445 38.201 38.460 0.309 0.000 1.130 17 Y HN 0.114 nan 8.280 nan 0.000 0.526 18 D N 0.120 120.639 120.400 0.199 0.000 2.723 18 D HA -0.216 4.423 4.640 -0.002 0.000 0.236 18 D C 0.721 177.096 176.300 0.125 0.000 1.138 18 D CA 0.812 54.891 54.000 0.132 0.000 0.676 18 D CB -0.831 40.028 40.800 0.099 0.000 1.069 18 D HN 0.430 nan 8.370 nan 0.000 0.430 19 A N -0.806 122.096 122.820 0.137 0.000 2.431 19 A HA 0.312 4.630 4.320 -0.002 0.000 0.239 19 A C 2.145 179.774 177.584 0.074 0.000 1.230 19 A CA 0.716 52.817 52.037 0.106 0.000 0.928 19 A CB 0.298 19.372 19.000 0.124 0.000 1.006 19 A HN 0.239 nan 8.150 nan 0.000 0.520 20 S N 1.090 116.832 115.700 0.070 0.000 2.400 20 S HA -0.170 4.298 4.470 -0.002 0.000 0.232 20 S C 2.147 176.768 174.600 0.034 0.000 1.025 20 S CA 1.844 60.074 58.200 0.051 0.000 0.993 20 S CB -0.275 62.952 63.200 0.045 0.000 0.808 20 S HN 0.895 nan 8.310 nan 0.000 0.478 21 S N 1.090 116.809 115.700 0.031 0.000 2.562 21 S HA 0.433 4.902 4.470 -0.002 0.000 0.221 21 S C 0.661 175.268 174.600 0.011 0.000 0.975 21 S CA 0.095 58.307 58.200 0.019 0.000 0.918 21 S CB -0.217 62.994 63.200 0.018 0.000 0.772 21 S HN 0.467 nan 8.310 nan 0.000 0.531 22 A N 2.449 125.277 122.820 0.013 0.000 2.304 22 A HA 0.690 5.009 4.320 -0.002 0.000 0.271 22 A C -2.371 175.207 177.584 -0.009 0.000 1.091 22 A CA -1.777 50.258 52.037 -0.002 0.000 0.812 22 A CB -0.403 18.596 19.000 -0.001 0.000 1.056 22 A HN 0.299 nan 8.150 nan 0.000 0.489 23 P HA 0.144 nan 4.420 nan 0.000 0.269 23 P C 0.540 177.824 177.300 -0.026 0.000 1.217 23 P CA 0.149 63.232 63.100 -0.028 0.000 0.783 23 P CB 0.284 31.957 31.700 -0.045 0.000 0.898 24 T N -1.933 112.608 114.554 -0.020 0.000 2.698 24 T HA 0.334 4.683 4.350 -0.002 0.000 0.295 24 T C 0.949 175.625 174.700 -0.039 0.000 1.007 24 T CA -0.152 61.938 62.100 -0.017 0.000 0.980 24 T CB 0.166 69.032 68.868 -0.004 0.000 1.036 24 T HN 0.321 nan 8.240 nan 0.000 0.526 25 A N -0.139 122.658 122.820 -0.039 0.000 2.359 25 A HA 0.586 4.905 4.320 -0.002 0.000 0.240 25 A C 2.180 179.735 177.584 -0.049 0.000 1.306 25 A CA 0.370 52.370 52.037 -0.061 0.000 0.898 25 A CB -1.408 17.551 19.000 -0.068 0.000 0.956 25 A HN 1.151 nan 8.150 nan 0.000 0.497 26 A N 0.439 123.238 122.820 -0.035 0.000 2.076 26 A HA -0.142 4.177 4.320 -0.002 0.000 0.220 26 A C 1.471 179.033 177.584 -0.036 0.000 1.160 26 A CA 1.466 53.486 52.037 -0.027 0.000 0.653 26 A CB -0.265 18.723 19.000 -0.020 0.000 0.801 26 A HN 0.495 nan 8.150 nan 0.000 0.455 27 N N -0.318 118.352 118.700 -0.049 0.000 2.235 27 N HA 0.088 4.827 4.740 -0.002 0.000 0.209 27 N C -0.797 174.674 175.510 -0.064 0.000 1.122 27 N CA 0.347 53.366 53.050 -0.052 0.000 0.845 27 N CB 0.644 39.098 38.487 -0.054 0.000 1.004 27 N HN 0.262 nan 8.380 nan 0.000 0.499 28 T N 0.011 114.523 114.554 -0.071 0.000 2.848 28 T HA 0.309 4.657 4.350 -0.002 0.000 0.285 28 T C -0.049 174.612 174.700 -0.066 0.000 0.995 28 T CA -0.391 61.659 62.100 -0.083 0.000 0.970 28 T CB 2.301 71.095 68.868 -0.124 0.000 0.976 28 T HN -0.180 nan 8.240 nan 0.000 0.441 29 T N 2.944 117.465 114.554 -0.055 0.000 2.817 29 T HA 0.520 4.869 4.350 -0.002 0.000 0.293 29 T C -0.082 174.588 174.700 -0.050 0.000 0.964 29 T CA -0.389 61.684 62.100 -0.045 0.000 1.085 29 T CB 0.638 69.491 68.868 -0.026 0.000 0.921 29 T HN 0.326 nan 8.240 nan 0.000 0.502 30 V N 2.564 122.442 119.914 -0.061 0.000 2.604 30 V HA 0.770 4.889 4.120 -0.002 0.000 0.305 30 V C 0.639 176.688 176.094 -0.075 0.000 1.043 30 V CA -0.837 61.422 62.300 -0.069 0.000 0.888 30 V CB 2.036 33.808 31.823 -0.085 0.000 0.995 30 V HN 1.008 nan 8.190 nan 0.000 0.429 31 G N 3.458 112.241 108.800 -0.028 0.000 2.441 31 G HA2 0.806 4.765 3.960 -0.002 0.000 0.334 31 G HA3 0.806 4.765 3.960 -0.002 0.000 0.334 31 G C -1.105 173.787 174.900 -0.013 0.000 1.161 31 G CA -0.593 44.532 45.100 0.042 0.000 0.935 31 G HN 0.596 nan 8.290 nan 0.000 0.488 32 I N 1.542 122.092 120.570 -0.033 0.000 2.499 32 I HA 0.247 4.416 4.170 -0.002 0.000 0.288 32 I C -0.595 175.600 176.117 0.130 0.000 1.048 32 I CA -0.836 60.471 61.300 0.011 0.000 1.062 32 I CB 2.187 40.104 38.000 -0.138 0.000 1.238 32 I HN 0.121 nan 8.210 nan 0.000 0.426 33 I N 5.184 125.876 120.570 0.203 0.000 2.416 33 I HA 0.246 4.414 4.170 -0.002 0.000 0.288 33 I C 0.683 176.757 176.117 -0.070 0.000 1.051 33 I CA 0.231 61.624 61.300 0.154 0.000 1.375 33 I CB 0.955 39.124 38.000 0.282 0.000 1.407 33 I HN 0.637 nan 8.210 nan 0.000 0.516 34 T N 4.494 118.859 114.554 -0.315 0.000 2.916 34 T HA 0.721 5.070 4.350 -0.002 0.000 0.292 34 T C -0.377 174.003 174.700 -0.534 0.000 1.064 34 T CA -0.781 60.709 62.100 -1.018 0.000 1.011 34 T CB 2.055 70.064 68.868 -1.432 0.000 1.152 34 T HN 0.289 nan 8.240 nan 0.000 0.510 35 I N 2.325 122.627 120.570 -0.445 0.000 2.328 35 I HA 0.567 4.735 4.170 -0.002 0.000 0.287 35 I C 1.169 177.331 176.117 0.075 0.000 1.012 35 I CA -0.011 61.296 61.300 0.012 0.000 1.195 35 I CB 0.388 38.523 38.000 0.225 0.000 1.350 35 I HN 1.290 nan 8.210 nan 0.000 0.464 36 G N 4.509 113.325 108.800 0.027 0.000 2.693 36 G HA2 -0.115 3.843 3.960 -0.002 0.000 0.226 36 G HA3 -0.115 3.843 3.960 -0.002 0.000 0.226 36 G C 0.082 175.009 174.900 0.045 0.000 1.354 36 G CA -0.450 44.696 45.100 0.077 0.000 0.873 36 G HN 0.907 nan 8.290 nan 0.000 0.562 37 G N -1.904 106.956 108.800 0.100 0.000 2.580 37 G HA2 0.655 4.613 3.960 -0.002 0.000 0.278 37 G HA3 0.655 4.613 3.960 -0.002 0.000 0.278 37 G C 0.983 175.888 174.900 0.008 0.000 1.212 37 G CA 0.991 46.118 45.100 0.046 0.000 0.939 37 G HN 2.155 nan 8.290 nan 0.000 0.513 38 V N -2.581 117.280 119.914 -0.088 0.000 3.070 38 V HA 0.321 4.440 4.120 -0.002 0.000 0.355 38 V C 1.505 177.496 176.094 -0.172 0.000 1.400 38 V CA 0.624 62.828 62.300 -0.161 0.000 1.170 38 V CB -0.096 31.407 31.823 -0.533 0.000 1.169 38 V HN 0.646 nan 8.190 nan 0.000 0.554 39 S N 1.040 116.687 115.700 -0.088 0.000 2.356 39 S HA -0.258 4.211 4.470 -0.002 0.000 0.223 39 S C 1.910 176.441 174.600 -0.115 0.000 1.032 39 S CA 2.595 60.740 58.200 -0.092 0.000 1.005 39 S CB -0.003 63.174 63.200 -0.039 0.000 0.867 39 S HN 0.758 nan 8.310 nan 0.000 0.449 40 Q N 0.688 120.406 119.800 -0.137 0.000 2.079 40 Q HA -0.039 4.300 4.340 -0.002 0.000 0.200 40 Q C 2.051 177.917 176.000 -0.223 0.000 0.974 40 Q CA 2.310 57.954 55.803 -0.264 0.000 0.840 40 Q CB -1.101 27.270 28.738 -0.611 0.000 0.898 40 Q HN 0.537 nan 8.270 nan 0.000 0.430 41 T N 0.879 115.341 114.554 -0.154 0.000 2.699 41 T HA -0.152 4.197 4.350 -0.002 0.000 0.268 41 T C 1.577 176.214 174.700 -0.105 0.000 1.036 41 T CA 1.492 63.540 62.100 -0.088 0.000 1.147 41 T CB -0.261 68.603 68.868 -0.007 0.000 0.862 41 T HN 0.259 nan 8.240 nan 0.000 0.446 42 L N 0.521 121.642 121.223 -0.170 0.000 2.141 42 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 42 L C 2.813 179.648 176.870 -0.058 0.000 1.094 42 L CA 1.217 55.984 54.840 -0.123 0.000 0.763 42 L CB -0.541 41.425 42.059 -0.155 0.000 0.908 42 L HN 0.344 nan 8.230 nan 0.000 0.437 43 Q N -0.239 119.515 119.800 -0.077 0.000 2.079 43 Q HA -0.182 4.157 4.340 -0.002 0.000 0.200 43 Q C 1.707 177.679 176.000 -0.048 0.000 0.974 43 Q CA 1.360 57.127 55.803 -0.061 0.000 0.840 43 Q CB -0.083 28.611 28.738 -0.073 0.000 0.898 43 Q HN 0.447 nan 8.270 nan 0.000 0.430 44 D N 0.724 121.096 120.400 -0.046 0.000 2.178 44 D HA -0.133 4.506 4.640 -0.002 0.000 0.201 44 D C 1.807 178.153 176.300 0.077 0.000 0.980 44 D CA 0.679 54.685 54.000 0.011 0.000 0.842 44 D CB -0.049 40.768 40.800 0.028 0.000 0.948 44 D HN 0.100 nan 8.370 nan 0.000 0.472 45 L N 0.832 122.106 121.223 0.085 0.000 2.093 45 L HA -0.128 4.210 4.340 -0.002 0.000 0.208 45 L C 2.265 179.237 176.870 0.170 0.000 1.085 45 L CA 1.616 56.559 54.840 0.171 0.000 0.755 45 L CB -0.537 41.618 42.059 0.160 0.000 0.904 45 L HN -0.051 nan 8.230 nan 0.000 0.435 46 Q N -0.990 118.848 119.800 0.064 0.000 2.084 46 Q HA -0.291 4.048 4.340 -0.002 0.000 0.202 46 Q C 2.278 178.253 176.000 -0.041 0.000 0.978 46 Q CA 1.990 57.803 55.803 0.017 0.000 0.844 46 Q CB -0.180 28.550 28.738 -0.013 0.000 0.898 46 Q HN 0.705 nan 8.270 nan 0.000 0.426 47 Q N -0.488 119.252 119.800 -0.100 0.000 2.061 47 Q HA -0.226 4.112 4.340 -0.002 0.000 0.204 47 Q C 1.889 177.693 176.000 -0.327 0.000 0.984 47 Q CA 1.762 57.395 55.803 -0.283 0.000 0.846 47 Q CB -0.318 28.165 28.738 -0.425 0.000 0.902 47 Q HN 0.472 nan 8.270 nan 0.000 0.421 48 F N 1.397 121.194 119.950 -0.255 0.000 2.046 48 F HA -0.249 4.277 4.527 -0.002 0.000 0.297 48 F C 2.453 178.260 175.800 0.012 0.000 1.123 48 F CA 2.488 60.486 58.000 -0.003 0.000 1.199 48 F CB -0.981 38.118 39.000 0.165 0.000 0.972 48 F HN 0.255 nan 8.300 nan 0.000 0.474 49 T N -2.381 112.092 114.554 -0.134 0.000 2.746 49 T HA -0.153 4.195 4.350 -0.002 0.000 0.267 49 T C 2.155 176.724 174.700 -0.218 0.000 1.039 49 T CA 1.569 63.520 62.100 -0.249 0.000 1.142 49 T CB -1.014 67.845 68.868 -0.015 0.000 0.866 49 T HN 0.292 nan 8.240 nan 0.000 0.444 50 S N 1.942 117.553 115.700 -0.147 0.000 2.355 50 S HA 0.130 4.598 4.470 -0.002 0.000 0.222 50 S C 2.662 177.178 174.600 -0.141 0.000 1.031 50 S CA 0.957 59.082 58.200 -0.124 0.000 0.993 50 S CB -0.868 62.271 63.200 -0.102 0.000 0.859 50 S HN 0.765 nan 8.310 nan 0.000 0.453 51 A N 2.402 125.118 122.820 -0.172 0.000 1.933 51 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 51 A C 1.736 179.253 177.584 -0.111 0.000 1.175 51 A CA 1.275 53.244 52.037 -0.114 0.000 0.628 51 A CB -0.474 18.485 19.000 -0.068 0.000 0.814 51 A HN 0.479 nan 8.150 nan 0.000 0.444 52 N N -0.672 117.901 118.700 -0.212 0.000 2.398 52 N HA 0.094 4.832 4.740 -0.002 0.000 0.188 52 N C 1.028 176.441 175.510 -0.161 0.000 1.122 52 N CA 0.861 53.781 53.050 -0.217 0.000 0.866 52 N CB 0.238 38.480 38.487 -0.408 0.000 0.970 52 N HN 0.622 nan 8.380 nan 0.000 0.462 53 G N 1.238 109.957 108.800 -0.134 0.000 2.179 53 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.257 53 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.257 53 G C 0.003 174.851 174.900 -0.087 0.000 1.010 53 G CA 0.139 45.184 45.100 -0.091 0.000 0.736 53 G HN 0.252 nan 8.290 nan 0.000 0.513 54 L N 0.094 121.248 121.223 -0.115 0.000 2.379 54 L HA 0.702 5.040 4.340 -0.002 0.000 0.269 54 L C 1.304 178.144 176.870 -0.051 0.000 1.084 54 L CA -0.577 54.214 54.840 -0.083 0.000 0.802 54 L CB 1.158 43.153 42.059 -0.106 0.000 1.175 54 L HN 0.306 nan 8.230 nan 0.000 0.448 55 A N 1.905 124.709 122.820 -0.026 0.000 2.520 55 A HA 0.171 4.490 4.320 -0.002 0.000 0.235 55 A C 0.464 178.048 177.584 0.000 0.000 1.065 55 A CA -0.064 51.966 52.037 -0.012 0.000 0.764 55 A CB 0.022 19.019 19.000 -0.005 0.000 1.002 55 A HN 0.696 nan 8.150 nan 0.000 0.502 56 S N -0.116 115.586 115.700 0.004 0.000 2.572 56 S HA 0.300 4.769 4.470 -0.002 0.000 0.279 56 S C 0.185 174.806 174.600 0.035 0.000 1.341 56 S CA -0.411 57.800 58.200 0.019 0.000 1.043 56 S CB 0.548 63.755 63.200 0.012 0.000 0.887 56 S HN 0.558 nan 8.310 nan 0.000 0.516 57 V N 4.468 124.418 119.914 0.062 0.000 2.465 57 V HA 0.217 4.336 4.120 -0.002 0.000 0.279 57 V C 0.501 176.630 176.094 0.059 0.000 1.045 57 V CA -0.925 61.417 62.300 0.069 0.000 0.938 57 V CB 1.267 33.156 31.823 0.110 0.000 0.986 57 V HN 0.781 nan 8.190 nan 0.000 0.467 58 N N 3.898 122.621 118.700 0.040 0.000 2.452 58 N HA 0.162 4.900 4.740 -0.002 0.000 0.266 58 N C -0.128 175.409 175.510 0.046 0.000 1.175 58 N CA 0.098 53.167 53.050 0.032 0.000 0.945 58 N CB 1.104 39.599 38.487 0.013 0.000 1.063 58 N HN 0.918 nan 8.380 nan 0.000 0.472 59 T N 0.674 115.267 114.554 0.064 0.000 2.924 59 T HA 0.572 4.920 4.350 -0.002 0.000 0.291 59 T C -0.449 174.290 174.700 0.064 0.000 1.045 59 T CA -0.862 61.305 62.100 0.111 0.000 1.015 59 T CB 1.862 70.860 68.868 0.217 0.000 1.103 59 T HN 0.476 nan 8.240 nan 0.000 0.496 60 Q N 0.599 120.442 119.800 0.073 0.000 2.379 60 Q HA 0.570 4.909 4.340 -0.002 0.000 0.278 60 Q C -1.095 174.926 176.000 0.035 0.000 1.068 60 Q CA -1.033 54.775 55.803 0.009 0.000 0.816 60 Q CB 2.662 31.367 28.738 -0.055 0.000 1.387 60 Q HN 0.968 nan 8.270 nan 0.000 0.413 61 T N -0.994 113.543 114.554 -0.028 0.000 2.823 61 T HA 0.783 5.132 4.350 -0.002 0.000 0.279 61 T C -0.444 174.171 174.700 -0.141 0.000 0.998 61 T CA -0.580 61.483 62.100 -0.060 0.000 0.994 61 T CB 0.614 69.427 68.868 -0.092 0.000 0.960 61 T HN 0.357 nan 8.240 nan 0.000 0.448 62 I N 2.507 122.965 120.570 -0.187 0.000 2.410 62 I HA 0.271 4.440 4.170 -0.002 0.000 0.286 62 I C 0.199 176.197 176.117 -0.198 0.000 1.009 62 I CA -0.590 60.594 61.300 -0.193 0.000 1.111 62 I CB 2.092 39.946 38.000 -0.243 0.000 1.262 62 I HN 0.626 nan 8.210 nan 0.000 0.443 63 Q N 4.063 123.673 119.800 -0.316 0.000 2.324 63 Q HA 0.128 4.467 4.340 -0.002 0.000 0.257 63 Q C 1.016 176.908 176.000 -0.180 0.000 1.080 63 Q CA -0.044 55.410 55.803 -0.582 0.000 0.907 63 Q CB 0.759 28.975 28.738 -0.870 0.000 1.274 63 Q HN 0.828 nan 8.270 nan 0.000 0.434 64 T N -1.155 113.417 114.554 0.030 0.000 3.081 64 T HA 0.137 4.486 4.350 -0.002 0.000 0.255 64 T C 0.864 175.649 174.700 0.141 0.000 1.113 64 T CA 0.362 62.535 62.100 0.122 0.000 1.082 64 T CB 0.389 69.356 68.868 0.165 0.000 0.939 64 T HN 0.503 nan 8.240 nan 0.000 0.506 65 G N 0.961 109.898 108.800 0.229 0.000 3.039 65 G HA2 0.480 4.439 3.960 -0.002 0.000 0.159 65 G HA3 0.480 4.439 3.960 -0.002 0.000 0.159 65 G C -0.483 174.535 174.900 0.197 0.000 1.284 65 G CA -0.453 44.765 45.100 0.196 0.000 0.996 65 G HN 0.303 nan 8.290 nan 0.000 0.592 66 S N -0.534 115.264 115.700 0.163 0.000 2.558 66 S HA 0.082 4.551 4.470 -0.002 0.000 0.293 66 S C 1.876 176.594 174.600 0.197 0.000 1.292 66 S CA 0.568 58.847 58.200 0.131 0.000 1.063 66 S CB 0.586 63.833 63.200 0.077 0.000 0.831 66 S HN 1.033 nan 8.310 nan 0.000 0.499 67 S N 3.846 119.621 115.700 0.125 0.000 2.507 67 S HA -0.029 4.439 4.470 -0.002 0.000 0.235 67 S C 1.049 175.735 174.600 0.143 0.000 0.988 67 S CA 0.571 58.843 58.200 0.120 0.000 0.944 67 S CB -0.330 62.903 63.200 0.056 0.000 0.762 67 S HN 0.772 nan 8.310 nan 0.000 0.526 68 N N 1.958 120.726 118.700 0.114 0.000 2.322 68 N HA 0.236 4.974 4.740 -0.002 0.000 0.194 68 N C 0.817 176.365 175.510 0.064 0.000 1.126 68 N CA 0.404 53.502 53.050 0.080 0.000 0.845 68 N CB -0.027 38.486 38.487 0.043 0.000 0.976 68 N HN 0.566 nan 8.380 nan 0.000 0.475 69 G N -0.050 108.809 108.800 0.100 0.000 2.651 69 G HA2 0.027 3.986 3.960 -0.002 0.000 0.260 69 G HA3 0.027 3.986 3.960 -0.002 0.000 0.260 69 G C -0.502 174.225 174.900 -0.289 0.000 1.216 69 G CA -0.213 44.800 45.100 -0.146 0.000 0.913 69 G HN 0.055 nan 8.290 nan 0.000 0.535 70 D N -0.633 119.484 120.400 -0.472 0.000 2.428 70 D HA 0.254 4.893 4.640 -0.002 0.000 0.221 70 D C -0.553 175.433 176.300 -0.522 0.000 1.123 70 D CA -0.510 53.292 54.000 -0.331 0.000 0.869 70 D CB 0.355 41.044 40.800 -0.186 0.000 1.032 70 D HN 0.292 nan 8.370 nan 0.000 0.506 71 Y N 1.388 121.691 120.300 0.006 0.000 2.720 71 Y HA 0.156 4.705 4.550 -0.000 0.000 0.277 71 Y C 1.290 177.195 175.900 0.008 0.000 1.144 71 Y CA -0.742 57.357 58.100 -0.001 0.000 1.221 71 Y CB -0.146 38.305 38.460 -0.015 0.000 1.163 71 Y HN 0.227 nan 8.280 nan 0.000 0.537 72 S N -1.012 114.739 115.700 0.084 0.000 2.576 72 S HA 0.051 4.519 4.470 -0.002 0.000 0.272 72 S C -0.170 174.490 174.600 0.101 0.000 1.352 72 S CA -0.850 57.399 58.200 0.082 0.000 1.021 72 S CB 0.803 64.036 63.200 0.055 0.000 0.887 72 S HN 0.161 nan 8.310 nan 0.000 0.542 73 D N 1.272 121.739 120.400 0.111 0.000 2.390 73 D HA 0.175 4.813 4.640 -0.002 0.000 0.249 73 D C -0.340 176.061 176.300 0.169 0.000 1.144 73 D CA 0.239 54.333 54.000 0.155 0.000 0.880 73 D CB 0.411 41.303 40.800 0.152 0.000 1.182 73 D HN 0.571 nan 8.370 nan 0.000 0.451 74 D N 2.153 122.687 120.400 0.224 0.000 2.295 74 D HA 0.012 4.651 4.640 -0.002 0.000 0.248 74 D C 0.756 177.173 176.300 0.194 0.000 1.154 74 D CA -0.126 53.990 54.000 0.194 0.000 0.857 74 D CB 0.941 41.879 40.800 0.230 0.000 1.117 74 D HN 0.316 nan 8.370 nan 0.000 0.468 75 Q N 2.388 122.280 119.800 0.153 0.000 2.020 75 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 75 Q C 1.842 177.932 176.000 0.151 0.000 0.982 75 Q CA 1.201 57.117 55.803 0.189 0.000 0.838 75 Q CB 0.179 28.945 28.738 0.047 0.000 0.899 75 Q HN 0.636 nan 8.270 nan 0.000 0.423 76 Q N -0.352 119.481 119.800 0.054 0.000 2.124 76 Q HA -0.139 4.200 4.340 -0.002 0.000 0.202 76 Q C 2.147 178.092 176.000 -0.091 0.000 0.977 76 Q CA 1.329 57.132 55.803 0.001 0.000 0.850 76 Q CB -0.299 28.437 28.738 -0.003 0.000 0.901 76 Q HN 0.487 nan 8.270 nan 0.000 0.429 77 G N 0.929 109.665 108.800 -0.107 0.000 2.450 77 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.220 77 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.220 77 G C 1.335 175.720 174.900 -0.859 0.000 1.130 77 G CA 0.510 45.346 45.100 -0.441 0.000 0.760 77 G HN 0.245 nan 8.290 nan 0.000 0.557 78 Q N 0.552 120.204 119.800 -0.248 0.000 2.135 78 Q HA -0.101 4.237 4.340 -0.002 0.000 0.204 78 Q C 2.748 178.613 176.000 -0.224 0.000 0.981 78 Q CA 1.483 57.192 55.803 -0.157 0.000 0.856 78 Q CB -1.100 27.640 28.738 0.003 0.000 0.902 78 Q HN 0.466 nan 8.270 nan 0.000 0.425 79 G N 0.810 109.506 108.800 -0.172 0.000 2.422 79 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.218 79 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.218 79 G C 1.465 176.242 174.900 -0.204 0.000 1.146 79 G CA 1.105 46.132 45.100 -0.121 0.000 0.769 79 G HN 0.384 nan 8.290 nan 0.000 0.547 80 E N 0.445 120.381 120.200 -0.440 0.000 2.047 80 E HA -0.118 4.230 4.350 -0.002 0.000 0.191 80 E C 2.217 178.715 176.600 -0.169 0.000 0.987 80 E CA 1.366 57.512 56.400 -0.425 0.000 0.799 80 E CB -0.496 28.734 29.700 -0.783 0.000 0.752 80 E HN 0.738 nan 8.360 nan 0.000 0.449 81 W N 0.709 122.079 121.300 0.117 0.000 2.425 81 W HA -0.023 4.635 4.660 -0.003 0.000 0.277 81 W C 1.849 178.449 176.519 0.135 0.000 1.231 81 W CA 0.021 57.460 57.345 0.158 0.000 1.248 81 W CB -0.117 29.442 29.460 0.165 0.000 1.117 81 W HN 0.029 nan 8.180 nan 0.000 0.568 82 D N 0.941 121.438 120.400 0.162 0.000 2.084 82 D HA -0.181 4.458 4.640 -0.002 0.000 0.194 82 D C 2.120 178.451 176.300 0.051 0.000 0.990 82 D CA 1.351 55.405 54.000 0.091 0.000 0.826 82 D CB -0.804 40.014 40.800 0.031 0.000 0.971 82 D HN 0.061 nan 8.370 nan 0.000 0.453 83 L N 1.383 122.623 121.223 0.028 0.000 2.013 83 L HA -0.206 4.133 4.340 -0.002 0.000 0.212 83 L C 1.419 178.311 176.870 0.038 0.000 1.073 83 L CA 1.937 56.786 54.840 0.014 0.000 0.753 83 L CB -0.548 41.512 42.059 0.002 0.000 0.890 83 L HN -0.118 nan 8.230 nan 0.000 0.432 84 D N -0.798 119.668 120.400 0.110 0.000 2.084 84 D HA -0.151 4.488 4.640 -0.002 0.000 0.196 84 D C 2.386 178.731 176.300 0.076 0.000 0.985 84 D CA 1.778 55.854 54.000 0.126 0.000 0.826 84 D CB -0.499 40.446 40.800 0.242 0.000 0.978 84 D HN 0.575 nan 8.370 nan 0.000 0.456 85 S N 0.524 116.298 115.700 0.125 0.000 2.355 85 S HA -0.184 4.285 4.470 -0.002 0.000 0.222 85 S C 1.984 176.536 174.600 -0.079 0.000 1.031 85 S CA 0.872 59.120 58.200 0.080 0.000 0.993 85 S CB -0.561 62.804 63.200 0.275 0.000 0.859 85 S HN 0.250 nan 8.310 nan 0.000 0.453 86 Q N 1.119 120.789 119.800 -0.216 0.000 2.119 86 Q HA 0.016 4.355 4.340 -0.002 0.000 0.201 86 Q C 2.482 178.235 176.000 -0.410 0.000 0.972 86 Q CA 1.576 56.958 55.803 -0.703 0.000 0.847 86 Q CB -0.292 27.969 28.738 -0.794 0.000 0.903 86 Q HN 0.602 nan 8.270 nan 0.000 0.433 87 S N 0.735 116.359 115.700 -0.127 0.000 2.383 87 S HA -0.088 4.381 4.470 -0.002 0.000 0.227 87 S C 1.936 176.552 174.600 0.027 0.000 1.026 87 S CA 0.794 59.012 58.200 0.031 0.000 0.981 87 S CB -0.143 63.078 63.200 0.034 0.000 0.818 87 S HN 0.263 nan 8.310 nan 0.000 0.472 88 I N 1.133 121.692 120.570 -0.019 0.000 2.127 88 I HA -0.168 4.000 4.170 -0.002 0.000 0.241 88 I C 2.200 178.332 176.117 0.026 0.000 1.075 88 I CA 1.068 62.358 61.300 -0.018 0.000 1.334 88 I CB -0.447 37.532 38.000 -0.034 0.000 1.040 88 I HN 0.143 nan 8.210 nan 0.000 0.405 89 V N 0.866 120.805 119.914 0.042 0.000 2.358 89 V HA -0.198 3.921 4.120 -0.002 0.000 0.246 89 V C 2.537 178.767 176.094 0.226 0.000 1.047 89 V CA 2.102 64.487 62.300 0.143 0.000 1.035 89 V CB -1.396 30.572 31.823 0.242 0.000 0.658 89 V HN 0.591 nan 8.190 nan 0.000 0.452 90 G N -0.417 108.552 108.800 0.281 0.000 2.421 90 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.216 90 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.216 90 G C 1.835 176.879 174.900 0.239 0.000 1.171 90 G CA 1.189 46.490 45.100 0.334 0.000 0.775 90 G HN 0.518 nan 8.290 nan 0.000 0.543 91 S N 1.077 116.911 115.700 0.222 0.000 2.399 91 S HA 0.029 4.498 4.470 -0.002 0.000 0.231 91 S C 2.553 177.209 174.600 0.095 0.000 1.022 91 S CA 0.961 59.267 58.200 0.178 0.000 0.983 91 S CB -0.253 62.989 63.200 0.071 0.000 0.803 91 S HN 0.573 nan 8.310 nan 0.000 0.480 92 A N 0.489 123.348 122.820 0.065 0.000 2.239 92 A HA 0.412 4.730 4.320 -0.002 0.000 0.209 92 A C 1.656 179.268 177.584 0.046 0.000 1.171 92 A CA 0.894 52.949 52.037 0.030 0.000 0.768 92 A CB -0.928 18.081 19.000 0.014 0.000 0.790 92 A HN 0.929 nan 8.150 nan 0.000 0.478 93 G N -2.701 106.146 108.800 0.079 0.000 2.136 93 G HA2 0.180 4.139 3.960 -0.002 0.000 0.242 93 G HA3 0.180 4.139 3.960 -0.002 0.000 0.242 93 G C 1.357 176.294 174.900 0.063 0.000 0.989 93 G CA 0.649 45.789 45.100 0.066 0.000 0.682 93 G HN 2.107 nan 8.290 nan 0.000 0.522 94 G N -2.134 106.721 108.800 0.092 0.000 2.141 94 G HA2 0.404 4.362 3.960 -0.002 0.000 0.231 94 G HA3 0.404 4.362 3.960 -0.002 0.000 0.231 94 G C 0.447 175.389 174.900 0.070 0.000 0.984 94 G CA 0.996 46.150 45.100 0.090 0.000 0.660 94 G HN 2.543 nan 8.290 nan 0.000 0.525 95 A N -1.281 121.574 122.820 0.058 0.000 2.540 95 A HA 0.881 5.200 4.320 -0.002 0.000 0.297 95 A C -0.747 176.849 177.584 0.020 0.000 1.056 95 A CA 0.057 52.115 52.037 0.036 0.000 0.700 95 A CB 2.050 21.059 19.000 0.016 0.000 1.280 95 A HN 1.468 nan 8.150 nan 0.000 0.398 96 V N 1.870 121.793 119.914 0.014 0.000 3.007 96 V HA 0.377 4.495 4.120 -0.002 0.000 0.311 96 V C 1.297 177.383 176.094 -0.013 0.000 1.120 96 V CA -0.325 61.969 62.300 -0.010 0.000 0.980 96 V CB 1.767 33.583 31.823 -0.011 0.000 1.033 96 V HN 1.136 nan 8.190 nan 0.000 0.429 97 Q N 1.225 121.009 119.800 -0.027 0.000 2.050 97 Q HA -0.089 4.250 4.340 -0.002 0.000 0.202 97 Q C 0.650 176.640 176.000 -0.018 0.000 0.980 97 Q CA 1.894 57.682 55.803 -0.024 0.000 0.840 97 Q CB 0.279 28.998 28.738 -0.032 0.000 0.898 97 Q HN 0.734 nan 8.270 nan 0.000 0.424 98 Q N -0.762 119.022 119.800 -0.026 0.000 2.426 98 Q HA 0.436 4.775 4.340 -0.002 0.000 0.278 98 Q C -2.064 173.903 176.000 -0.055 0.000 1.007 98 Q CA -0.429 55.358 55.803 -0.027 0.000 0.850 98 Q CB 1.542 30.263 28.738 -0.028 0.000 1.427 98 Q HN 0.247 nan 8.270 nan 0.000 0.391 99 L N 4.180 125.363 121.223 -0.066 0.000 2.298 99 L HA 0.524 4.862 4.340 -0.002 0.000 0.284 99 L C -0.986 175.740 176.870 -0.240 0.000 1.013 99 L CA -0.628 54.105 54.840 -0.177 0.000 0.824 99 L CB 1.223 43.141 42.059 -0.235 0.000 1.221 99 L HN 0.504 nan 8.230 nan 0.000 0.418 100 L N 3.912 124.947 121.223 -0.314 0.000 2.287 100 L HA 0.451 4.789 4.340 -0.002 0.000 0.287 100 L C -0.898 175.679 176.870 -0.488 0.000 1.022 100 L CA -0.383 54.251 54.840 -0.345 0.000 0.814 100 L CB 1.237 43.086 42.059 -0.349 0.000 1.217 100 L HN 0.388 nan 8.230 nan 0.000 0.420 101 F N 2.521 122.307 119.950 -0.272 0.000 2.334 101 F HA 0.309 4.835 4.527 -0.002 0.000 0.367 101 F C -0.171 175.448 175.800 -0.302 0.000 1.115 101 F CA -0.408 57.467 58.000 -0.209 0.000 1.116 101 F CB 0.430 39.329 39.000 -0.168 0.000 1.230 101 F HN 0.264 nan 8.300 nan 0.000 0.484 102 Y N 4.167 124.487 120.300 0.035 0.000 2.595 102 Y HA 0.345 4.894 4.550 -0.003 0.000 0.347 102 Y C 0.228 176.113 175.900 -0.026 0.000 1.025 102 Y CA -0.485 57.621 58.100 0.011 0.000 1.295 102 Y CB 0.358 38.838 38.460 0.033 0.000 1.147 102 Y HN 0.410 nan 8.280 nan 0.000 0.515 103 M N 3.482 123.125 119.600 0.072 0.000 2.108 103 M HA 0.463 4.941 4.480 -0.002 0.000 0.354 103 M C 0.165 176.558 176.300 0.156 0.000 1.229 103 M CA -0.547 54.782 55.300 0.049 0.000 1.081 103 M CB 0.983 33.624 32.600 0.069 0.000 1.606 103 M HN 0.633 nan 8.290 nan 0.000 0.467 104 A N 2.401 125.258 122.820 0.062 0.000 2.401 104 A HA 0.181 4.499 4.320 -0.002 0.000 0.259 104 A C -0.235 177.373 177.584 0.039 0.000 1.103 104 A CA -0.488 51.581 52.037 0.053 0.000 0.789 104 A CB 0.180 19.153 19.000 -0.045 0.000 1.035 104 A HN 0.772 nan 8.150 nan 0.000 0.491 105 D N 1.748 122.138 120.400 -0.016 0.000 2.401 105 D HA 0.072 4.710 4.640 -0.002 0.000 0.254 105 D C 0.911 177.076 176.300 -0.225 0.000 1.192 105 D CA 0.495 54.283 54.000 -0.353 0.000 0.885 105 D CB 0.719 41.369 40.800 -0.249 0.000 1.147 105 D HN 0.550 nan 8.370 nan 0.000 0.478 106 Q N 1.513 121.162 119.800 -0.251 0.000 2.451 106 Q HA -0.017 4.322 4.340 -0.002 0.000 0.206 106 Q C 1.232 177.166 176.000 -0.110 0.000 0.947 106 Q CA 0.562 56.288 55.803 -0.128 0.000 0.937 106 Q CB 0.270 28.956 28.738 -0.086 0.000 1.025 106 Q HN 0.530 nan 8.270 nan 0.000 0.511 107 S N -1.137 114.478 115.700 -0.141 0.000 2.554 107 S HA 0.417 4.886 4.470 -0.002 0.000 0.226 107 S C 0.687 175.244 174.600 -0.071 0.000 0.980 107 S CA -0.407 57.738 58.200 -0.092 0.000 0.939 107 S CB 0.510 63.655 63.200 -0.090 0.000 0.832 107 S HN 0.230 nan 8.310 nan 0.000 0.486 108 A N 2.552 125.327 122.820 -0.075 0.000 2.386 108 A HA 0.593 4.912 4.320 -0.002 0.000 0.248 108 A C 0.728 178.290 177.584 -0.036 0.000 1.082 108 A CA -0.151 51.858 52.037 -0.045 0.000 0.789 108 A CB 0.024 19.002 19.000 -0.037 0.000 1.025 108 A HN 0.796 nan 8.150 nan 0.000 0.490 109 S N 1.884 117.571 115.700 -0.023 0.000 2.549 109 S HA 0.461 4.929 4.470 -0.002 0.000 0.286 109 S C 1.165 175.754 174.600 -0.019 0.000 1.314 109 S CA 0.068 58.257 58.200 -0.019 0.000 1.062 109 S CB 0.077 63.270 63.200 -0.010 0.000 0.865 109 S HN 2.570 nan 8.310 nan 0.000 0.498 110 G N 3.888 112.673 108.800 -0.025 0.000 2.685 110 G HA2 -0.397 3.561 3.960 -0.002 0.000 0.329 110 G HA3 -0.397 3.561 3.960 -0.002 0.000 0.329 110 G C 0.393 175.266 174.900 -0.045 0.000 1.271 110 G CA 0.812 45.893 45.100 -0.031 0.000 1.003 110 G HN 0.905 nan 8.290 nan 0.000 0.549 111 N N 1.143 119.832 118.700 -0.018 0.000 2.268 111 N HA 0.258 4.997 4.740 -0.002 0.000 0.204 111 N C 2.026 177.557 175.510 0.034 0.000 1.124 111 N CA 0.920 53.966 53.050 -0.008 0.000 0.838 111 N CB 0.315 38.840 38.487 0.063 0.000 0.994 111 N HN 0.731 nan 8.380 nan 0.000 0.489 112 T N -2.993 111.572 114.554 0.018 0.000 2.915 112 T HA -0.053 4.295 4.350 -0.002 0.000 0.269 112 T C 2.110 176.818 174.700 0.012 0.000 1.071 112 T CA 1.134 63.250 62.100 0.027 0.000 1.132 112 T CB -0.470 68.409 68.868 0.018 0.000 0.878 112 T HN 0.183 nan 8.240 nan 0.000 0.479 113 G N 1.524 110.317 108.800 -0.012 0.000 2.418 113 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.217 113 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.217 113 G C 1.422 176.294 174.900 -0.047 0.000 1.158 113 G CA 0.884 45.970 45.100 -0.023 0.000 0.771 113 G HN 0.470 nan 8.290 nan 0.000 0.545 114 L N 1.032 122.211 121.223 -0.074 0.000 2.046 114 L HA 0.009 4.347 4.340 -0.002 0.000 0.208 114 L C 2.900 179.615 176.870 -0.259 0.000 1.077 114 L CA 2.522 57.245 54.840 -0.195 0.000 0.747 114 L CB -1.022 40.973 42.059 -0.107 0.000 0.896 114 L HN 0.184 nan 8.230 nan 0.000 0.432 115 T N -0.621 113.938 114.554 0.008 0.000 2.720 115 T HA -0.253 4.095 4.350 -0.002 0.000 0.268 115 T C 1.813 176.552 174.700 0.064 0.000 1.037 115 T CA 1.911 64.090 62.100 0.131 0.000 1.144 115 T CB -0.223 68.732 68.868 0.145 0.000 0.864 115 T HN 0.491 nan 8.240 nan 0.000 0.444 116 Q N 0.403 120.218 119.800 0.025 0.000 2.167 116 Q HA 0.046 4.384 4.340 -0.002 0.000 0.202 116 Q C 2.682 178.705 176.000 0.038 0.000 0.970 116 Q CA 1.223 57.050 55.803 0.041 0.000 0.855 116 Q CB -0.279 28.487 28.738 0.047 0.000 0.911 116 Q HN 0.564 nan 8.270 nan 0.000 0.438 117 A N 0.471 123.272 122.820 -0.032 0.000 1.873 117 A HA -0.165 4.154 4.320 -0.002 0.000 0.215 117 A C 1.677 179.274 177.584 0.022 0.000 1.186 117 A CA 1.129 53.156 52.037 -0.017 0.000 0.616 117 A CB -0.672 18.264 19.000 -0.107 0.000 0.823 117 A HN 0.283 nan 8.150 nan 0.000 0.442 118 F N 0.467 120.474 119.950 0.094 0.000 2.095 118 F HA -0.184 4.341 4.527 -0.002 0.000 0.298 118 F C 2.198 178.022 175.800 0.040 0.000 1.104 118 F CA 1.381 59.441 58.000 0.100 0.000 1.232 118 F CB -1.226 37.712 39.000 -0.102 0.000 0.987 118 F HN 0.325 nan 8.300 nan 0.000 0.475 119 N N 0.142 118.945 118.700 0.171 0.000 2.104 119 N HA -0.228 4.511 4.740 -0.002 0.000 0.190 119 N C 1.843 177.391 175.510 0.064 0.000 1.024 119 N CA 1.303 54.407 53.050 0.089 0.000 0.853 119 N CB -0.276 38.248 38.487 0.061 0.000 1.008 119 N HN 0.216 nan 8.380 nan 0.000 0.424 120 Q N -0.080 119.752 119.800 0.053 0.000 2.084 120 Q HA 0.088 4.427 4.340 -0.002 0.000 0.202 120 Q C 1.880 177.833 176.000 -0.079 0.000 0.978 120 Q CA 1.828 57.661 55.803 0.050 0.000 0.844 120 Q CB -0.603 28.222 28.738 0.145 0.000 0.898 120 Q HN 0.450 nan 8.270 nan 0.000 0.426 121 A N -0.786 121.812 122.820 -0.369 0.000 1.933 121 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 121 A C 2.209 179.673 177.584 -0.199 0.000 1.175 121 A CA 1.658 53.264 52.037 -0.719 0.000 0.628 121 A CB -0.662 17.833 19.000 -0.841 0.000 0.814 121 A HN 0.277 nan 8.150 nan 0.000 0.444 122 V N -0.821 119.095 119.914 0.004 0.000 2.379 122 V HA -0.153 3.965 4.120 -0.002 0.000 0.245 122 V C 2.764 178.884 176.094 0.043 0.000 1.044 122 V CA 2.096 64.439 62.300 0.072 0.000 1.036 122 V CB -0.632 31.284 31.823 0.155 0.000 0.664 122 V HN 0.648 nan 8.190 nan 0.000 0.453 123 S N 0.018 115.742 115.700 0.039 0.000 2.356 123 S HA -0.240 4.228 4.470 -0.002 0.000 0.223 123 S C 1.756 176.383 174.600 0.045 0.000 1.032 123 S CA 2.006 60.232 58.200 0.043 0.000 1.005 123 S CB -0.432 62.796 63.200 0.046 0.000 0.867 123 S HN 0.641 nan 8.310 nan 0.000 0.449 124 D N 1.262 121.695 120.400 0.055 0.000 2.117 124 D HA -0.057 4.581 4.640 -0.002 0.000 0.197 124 D C 1.039 177.374 176.300 0.058 0.000 0.987 124 D CA 1.050 55.096 54.000 0.077 0.000 0.829 124 D CB -0.691 40.199 40.800 0.149 0.000 0.961 124 D HN 0.531 nan 8.370 nan 0.000 0.460 125 N N -0.902 117.822 118.700 0.040 0.000 2.738 125 N HA -0.186 4.552 4.740 -0.002 0.000 0.249 125 N C 0.650 176.181 175.510 0.035 0.000 1.047 125 N CA 0.761 53.828 53.050 0.030 0.000 0.707 125 N CB -0.984 37.522 38.487 0.032 0.000 0.937 125 N HN 0.193 nan 8.380 nan 0.000 0.545 126 V N -3.812 116.134 119.914 0.053 0.000 3.307 126 V HA 0.613 4.731 4.120 -0.002 0.000 0.244 126 V C 1.018 177.133 176.094 0.036 0.000 1.196 126 V CA 0.598 62.927 62.300 0.049 0.000 1.132 126 V CB -0.014 31.845 31.823 0.059 0.000 0.875 126 V HN 0.505 nan 8.190 nan 0.000 0.468 127 A N 1.033 123.882 122.820 0.049 0.000 2.366 127 A HA 0.561 4.879 4.320 -0.002 0.000 0.272 127 A C 1.066 178.635 177.584 -0.026 0.000 1.135 127 A CA 0.041 52.087 52.037 0.016 0.000 0.804 127 A CB 1.095 20.123 19.000 0.046 0.000 1.064 127 A HN 0.332 nan 8.150 nan 0.000 0.499 128 K N 1.629 122.010 120.400 -0.032 0.000 2.167 128 K HA 0.108 4.427 4.320 -0.002 0.000 0.203 128 K C -0.026 176.572 176.600 -0.003 0.000 1.052 128 K CA 1.316 57.589 56.287 -0.024 0.000 0.956 128 K CB 0.099 32.566 32.500 -0.055 0.000 0.735 128 K HN 0.497 nan 8.250 nan 0.000 0.451 129 V N 1.452 121.350 119.914 -0.027 0.000 2.709 129 V HA 0.455 4.573 4.120 -0.002 0.000 0.308 129 V C -0.783 175.270 176.094 -0.069 0.000 1.062 129 V CA -0.888 61.417 62.300 0.008 0.000 0.901 129 V CB 1.943 33.796 31.823 0.049 0.000 1.003 129 V HN -0.033 nan 8.190 nan 0.000 0.425 130 I N 3.153 123.649 120.570 -0.124 0.000 2.499 130 I HA 0.412 4.581 4.170 -0.002 0.000 0.288 130 I C -0.432 175.703 176.117 0.030 0.000 1.048 130 I CA -0.448 60.764 61.300 -0.147 0.000 1.062 130 I CB 2.096 39.797 38.000 -0.497 0.000 1.238 130 I HN 0.639 nan 8.210 nan 0.000 0.426 131 N N 4.797 123.555 118.700 0.096 0.000 2.499 131 N HA 0.535 5.273 4.740 -0.002 0.000 0.281 131 N C -1.221 174.458 175.510 0.282 0.000 1.098 131 N CA -0.232 52.922 53.050 0.173 0.000 0.979 131 N CB 1.308 39.871 38.487 0.127 0.000 1.121 131 N HN 0.315 nan 8.380 nan 0.000 0.466 132 V N 2.376 122.476 119.914 0.310 0.000 2.380 132 V HA 0.239 4.357 4.120 -0.002 0.000 0.272 132 V C -0.291 175.983 176.094 0.300 0.000 1.011 132 V CA -0.717 61.807 62.300 0.373 0.000 0.826 132 V CB 0.916 32.990 31.823 0.419 0.000 1.040 132 V HN 0.738 nan 8.190 nan 0.000 0.441 133 S N 5.954 121.847 115.700 0.321 0.000 3.513 133 S HA 0.571 5.039 4.470 -0.002 0.000 0.209 133 S C -0.162 174.626 174.600 0.313 0.000 1.446 133 S CA -0.065 58.302 58.200 0.277 0.000 1.150 133 S CB -0.505 62.844 63.200 0.247 0.000 1.266 133 S HN 0.535 nan 8.310 nan 0.000 0.502 134 L N 0.221 121.639 121.223 0.325 0.000 2.424 134 L HA 0.891 5.229 4.340 -0.002 0.000 0.258 134 L C 0.057 177.145 176.870 0.363 0.000 0.995 134 L CA -0.796 54.269 54.840 0.375 0.000 0.821 134 L CB 2.456 44.791 42.059 0.461 0.000 1.383 134 L HN 0.396 nan 8.230 nan 0.000 0.410 135 G N 0.533 109.598 108.800 0.442 0.000 2.519 135 G HA2 0.569 4.528 3.960 -0.002 0.000 0.292 135 G HA3 0.569 4.528 3.960 -0.002 0.000 0.292 135 G C -2.615 172.658 174.900 0.621 0.000 1.507 135 G CA -0.498 44.865 45.100 0.438 0.000 0.806 135 G HN 0.866 nan 8.290 nan 0.000 0.523 136 W N -1.122 120.309 121.300 0.218 0.000 2.989 136 W HA 0.563 5.223 4.660 0.000 0.000 0.344 136 W C -0.181 176.464 176.519 0.210 0.000 1.233 136 W CA -1.450 56.010 57.345 0.191 0.000 1.187 136 W CB 0.653 30.226 29.460 0.187 0.000 1.443 136 W HN 0.925 nan 8.180 nan 0.000 0.573 137 c N 3.643 122.396 118.600 0.255 0.000 2.419 137 c HA -0.036 4.533 4.570 -0.002 0.000 0.398 137 c C 1.953 176.023 174.090 -0.034 0.000 1.498 137 c CA 1.228 57.626 56.329 0.115 0.000 1.494 137 c CB -0.877 41.744 42.510 0.185 0.000 2.485 137 c HN 0.916 nan 8.230 nan 0.000 0.608 138 E N 4.866 125.067 120.200 0.003 0.000 2.204 138 E HA -0.107 4.242 4.350 -0.002 0.000 0.195 138 E C 1.906 178.537 176.600 0.052 0.000 0.990 138 E CA 1.411 57.814 56.400 0.005 0.000 0.821 138 E CB -0.171 29.630 29.700 0.169 0.000 0.750 138 E HN 0.824 nan 8.360 nan 0.000 0.477 139 A N 1.505 124.419 122.820 0.158 0.000 2.015 139 A HA -0.165 4.153 4.320 -0.002 0.000 0.219 139 A C 1.643 179.285 177.584 0.096 0.000 1.163 139 A CA 1.516 53.685 52.037 0.220 0.000 0.646 139 A CB -0.239 18.876 19.000 0.192 0.000 0.806 139 A HN 0.188 nan 8.150 nan 0.000 0.448 140 D N 0.270 120.740 120.400 0.118 0.000 2.103 140 D HA -0.008 4.631 4.640 -0.002 0.000 0.199 140 D C 2.264 178.670 176.300 0.177 0.000 0.978 140 D CA 1.473 55.583 54.000 0.183 0.000 0.829 140 D CB -0.493 40.504 40.800 0.330 0.000 0.981 140 D HN 0.390 nan 8.370 nan 0.000 0.464 141 A N 0.952 123.833 122.820 0.101 0.000 1.940 141 A HA -0.241 4.078 4.320 -0.002 0.000 0.219 141 A C 2.032 179.466 177.584 -0.250 0.000 1.176 141 A CA 1.944 53.956 52.037 -0.042 0.000 0.631 141 A CB -0.785 17.852 19.000 -0.606 0.000 0.814 141 A HN 0.226 nan 8.150 nan 0.000 0.446 142 N N -0.010 118.489 118.700 -0.336 0.000 2.142 142 N HA -0.027 4.712 4.740 -0.002 0.000 0.186 142 N C 1.723 177.073 175.510 -0.267 0.000 1.023 142 N CA 1.676 54.450 53.050 -0.460 0.000 0.852 142 N CB -0.341 37.656 38.487 -0.817 0.000 0.998 142 N HN 0.330 nan 8.380 nan 0.000 0.424 143 A N 0.360 123.097 122.820 -0.138 0.000 1.972 143 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 143 A C 1.400 178.954 177.584 -0.051 0.000 1.169 143 A CA 2.014 54.009 52.037 -0.069 0.000 0.635 143 A CB -0.551 18.445 19.000 -0.006 0.000 0.810 143 A HN 0.673 nan 8.150 nan 0.000 0.446 144 D N -3.278 117.105 120.400 -0.029 0.000 2.363 144 D HA 0.331 4.970 4.640 -0.002 0.000 0.214 144 D C 1.073 177.359 176.300 -0.024 0.000 1.093 144 D CA 0.786 54.783 54.000 -0.006 0.000 0.837 144 D CB -0.341 40.481 40.800 0.036 0.000 0.948 144 D HN 0.716 nan 8.370 nan 0.000 0.507 145 G N -0.311 108.444 108.800 -0.075 0.000 2.176 145 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.253 145 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.253 145 G C 1.244 176.097 174.900 -0.077 0.000 0.979 145 G CA 0.694 45.741 45.100 -0.088 0.000 0.641 145 G HN 0.357 nan 8.290 nan 0.000 0.530 146 T N 0.569 115.101 114.554 -0.037 0.000 2.746 146 T HA -0.038 4.311 4.350 -0.002 0.000 0.267 146 T C 2.398 177.034 174.700 -0.106 0.000 1.039 146 T CA 1.429 63.554 62.100 0.042 0.000 1.142 146 T CB -0.110 68.912 68.868 0.258 0.000 0.866 146 T HN 0.435 nan 8.240 nan 0.000 0.444 147 L N 0.664 121.620 121.223 -0.445 0.000 1.989 147 L HA -0.257 4.082 4.340 -0.002 0.000 0.211 147 L C 2.638 179.244 176.870 -0.440 0.000 1.071 147 L CA 1.697 55.965 54.840 -0.952 0.000 0.749 147 L CB -0.292 41.057 42.059 -1.183 0.000 0.890 147 L HN 0.186 nan 8.230 nan 0.000 0.431 148 Q N -0.057 119.568 119.800 -0.291 0.000 2.084 148 Q HA -0.168 4.170 4.340 -0.002 0.000 0.202 148 Q C 2.230 178.189 176.000 -0.069 0.000 0.978 148 Q CA 1.996 57.708 55.803 -0.152 0.000 0.844 148 Q CB -0.587 28.070 28.738 -0.134 0.000 0.898 148 Q HN 0.681 nan 8.270 nan 0.000 0.426 149 A N 0.807 123.597 122.820 -0.050 0.000 1.877 149 A HA -0.230 4.088 4.320 -0.002 0.000 0.216 149 A C 1.917 179.489 177.584 -0.020 0.000 1.186 149 A CA 1.641 53.670 52.037 -0.015 0.000 0.620 149 A CB -0.436 18.571 19.000 0.013 0.000 0.822 149 A HN 0.390 nan 8.150 nan 0.000 0.443 150 E N -0.744 119.475 120.200 0.031 0.000 2.152 150 E HA -0.155 4.193 4.350 -0.002 0.000 0.192 150 E C 1.475 177.939 176.600 -0.227 0.000 0.983 150 E CA 0.808 57.149 56.400 -0.099 0.000 0.818 150 E CB -0.150 29.679 29.700 0.215 0.000 0.758 150 E HN 0.504 nan 8.360 nan 0.000 0.467 151 D N 0.824 121.321 120.400 0.162 0.000 2.144 151 D HA -0.116 4.523 4.640 -0.002 0.000 0.199 151 D C 1.844 178.174 176.300 0.050 0.000 0.984 151 D CA 0.897 55.049 54.000 0.253 0.000 0.834 151 D CB 0.098 41.065 40.800 0.278 0.000 0.955 151 D HN 0.036 nan 8.370 nan 0.000 0.465 152 R N -0.225 120.265 120.500 -0.017 0.000 2.096 152 R HA -0.069 4.270 4.340 -0.002 0.000 0.235 152 R C 2.522 178.784 176.300 -0.063 0.000 1.127 152 R CA 0.885 56.969 56.100 -0.027 0.000 0.968 152 R CB -0.208 30.076 30.300 -0.026 0.000 0.861 152 R HN 0.289 nan 8.270 nan 0.000 0.440 153 I N -0.118 120.351 120.570 -0.169 0.000 2.202 153 I HA -0.255 3.913 4.170 -0.002 0.000 0.242 153 I C 1.702 177.719 176.117 -0.167 0.000 1.091 153 I CA 1.270 62.447 61.300 -0.205 0.000 1.368 153 I CB -0.233 37.576 38.000 -0.320 0.000 1.058 153 I HN 0.017 nan 8.210 nan 0.000 0.410 154 F N 1.049 120.892 119.950 -0.180 0.000 2.171 154 F HA -0.156 4.369 4.527 -0.003 0.000 0.300 154 F C 2.597 178.314 175.800 -0.137 0.000 1.090 154 F CA 0.926 58.773 58.000 -0.255 0.000 1.293 154 F CB -1.395 37.351 39.000 -0.423 0.000 1.013 154 F HN 0.006 nan 8.300 nan 0.000 0.486 155 A N -0.160 122.701 122.820 0.068 0.000 1.908 155 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 155 A C 2.298 179.892 177.584 0.017 0.000 1.181 155 A CA 2.367 54.416 52.037 0.020 0.000 0.627 155 A CB -1.359 17.659 19.000 0.030 0.000 0.818 155 A HN 0.356 nan 8.150 nan 0.000 0.445 156 T N 0.368 114.941 114.554 0.032 0.000 2.746 156 T HA -0.031 4.317 4.350 -0.002 0.000 0.267 156 T C 2.222 176.963 174.700 0.068 0.000 1.039 156 T CA 1.589 63.715 62.100 0.043 0.000 1.142 156 T CB -0.511 68.381 68.868 0.039 0.000 0.866 156 T HN 0.621 nan 8.240 nan 0.000 0.444 157 A N 1.721 124.616 122.820 0.125 0.000 1.865 157 A HA 0.034 4.352 4.320 -0.002 0.000 0.217 157 A C 2.689 180.327 177.584 0.088 0.000 1.191 157 A CA 2.109 54.255 52.037 0.181 0.000 0.623 157 A CB -1.297 17.974 19.000 0.453 0.000 0.826 157 A HN 0.523 nan 8.150 nan 0.000 0.444 158 A N -0.351 122.445 122.820 -0.039 0.000 1.908 158 A HA 0.132 4.451 4.320 -0.002 0.000 0.218 158 A C 2.496 180.078 177.584 -0.003 0.000 1.181 158 A CA 2.251 54.172 52.037 -0.194 0.000 0.627 158 A CB -1.030 17.607 19.000 -0.607 0.000 0.818 158 A HN 1.174 nan 8.150 nan 0.000 0.445 159 A N 0.009 122.836 122.820 0.012 0.000 1.969 159 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 159 A C 2.100 179.718 177.584 0.058 0.000 1.169 159 A CA 1.604 53.667 52.037 0.043 0.000 0.635 159 A CB -0.528 18.494 19.000 0.037 0.000 0.810 159 A HN 0.802 nan 8.150 nan 0.000 0.445 160 Q N -1.474 118.363 119.800 0.061 0.000 2.403 160 Q HA 0.347 4.685 4.340 -0.002 0.000 0.203 160 Q C 0.900 176.947 176.000 0.078 0.000 0.932 160 Q CA 0.773 56.613 55.803 0.062 0.000 0.945 160 Q CB -0.234 28.536 28.738 0.053 0.000 1.045 160 Q HN 0.920 nan 8.270 nan 0.000 0.511 161 G N 0.815 109.680 108.800 0.109 0.000 2.141 161 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.242 161 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.242 161 G C -0.337 174.664 174.900 0.169 0.000 0.982 161 G CA 0.128 45.314 45.100 0.144 0.000 0.662 161 G HN 0.456 nan 8.290 nan 0.000 0.527 162 Q N 0.284 120.177 119.800 0.156 0.000 2.259 162 Q HA 0.548 4.887 4.340 -0.002 0.000 0.246 162 Q C -0.291 175.876 176.000 0.279 0.000 0.920 162 Q CA 0.079 55.967 55.803 0.143 0.000 0.895 162 Q CB 1.145 29.907 28.738 0.040 0.000 1.220 162 Q HN 0.169 nan 8.270 nan 0.000 0.439 163 T N 2.811 117.539 114.554 0.290 0.000 2.770 163 T HA 0.350 4.698 4.350 -0.002 0.000 0.297 163 T C -0.780 174.053 174.700 0.222 0.000 0.997 163 T CA -0.321 62.029 62.100 0.417 0.000 0.949 163 T CB -0.001 69.159 68.868 0.487 0.000 0.941 163 T HN 0.255 nan 8.240 nan 0.000 0.457 164 F N 2.358 122.441 119.950 0.223 0.000 2.420 164 F HA 0.417 4.942 4.527 -0.002 0.000 0.352 164 F C 1.081 176.956 175.800 0.126 0.000 1.108 164 F CA -0.167 57.895 58.000 0.104 0.000 1.162 164 F CB 1.171 40.106 39.000 -0.109 0.000 1.118 164 F HN 0.373 nan 8.300 nan 0.000 0.510 165 S N 3.628 119.520 115.700 0.320 0.000 2.449 165 S HA 0.775 5.244 4.470 -0.002 0.000 0.310 165 S C -1.112 173.606 174.600 0.198 0.000 1.096 165 S CA -0.551 57.824 58.200 0.292 0.000 1.095 165 S CB 0.781 64.216 63.200 0.391 0.000 1.007 165 S HN 0.357 nan 8.310 nan 0.000 0.474 166 V N 4.201 124.177 119.914 0.102 0.000 2.638 166 V HA 0.447 4.565 4.120 -0.002 0.000 0.306 166 V C 0.052 176.183 176.094 0.062 0.000 1.052 166 V CA -0.950 61.380 62.300 0.049 0.000 0.885 166 V CB 1.978 33.726 31.823 -0.126 0.000 0.999 166 V HN 0.936 nan 8.190 nan 0.000 0.424 167 S N 2.315 118.076 115.700 0.103 0.000 2.552 167 S HA 0.018 4.487 4.470 -0.002 0.000 0.289 167 S C 1.452 176.104 174.600 0.087 0.000 1.304 167 S CA 0.326 58.593 58.200 0.110 0.000 1.063 167 S CB 0.962 64.253 63.200 0.150 0.000 0.848 167 S HN 1.104 nan 8.310 nan 0.000 0.499 168 S N 2.091 117.843 115.700 0.087 0.000 2.489 168 S HA 0.346 4.815 4.470 -0.002 0.000 0.228 168 S C 0.942 175.595 174.600 0.088 0.000 0.995 168 S CA 0.209 58.449 58.200 0.067 0.000 0.934 168 S CB -0.474 62.757 63.200 0.051 0.000 0.771 168 S HN 1.502 nan 8.310 nan 0.000 0.522 169 G N 0.018 108.903 108.800 0.142 0.000 2.375 169 G HA2 0.193 4.152 3.960 -0.002 0.000 0.663 169 G HA3 0.193 4.152 3.960 -0.002 0.000 0.663 169 G C -1.222 173.808 174.900 0.216 0.000 1.391 169 G CA -0.222 44.965 45.100 0.146 0.000 0.949 169 G HN 0.077 nan 8.290 nan 0.000 0.646 170 D N -0.119 120.391 120.400 0.183 0.000 2.479 170 D HA 0.290 4.929 4.640 -0.002 0.000 0.218 170 D C 1.282 177.480 176.300 -0.170 0.000 1.177 170 D CA 0.184 54.328 54.000 0.240 0.000 0.830 170 D CB 0.953 42.029 40.800 0.460 0.000 1.014 170 D HN 0.376 nan 8.370 nan 0.000 0.503 171 E N -0.011 120.079 120.200 -0.184 0.000 2.548 171 E HA 0.365 4.713 4.350 -0.002 0.000 0.206 171 E C 1.213 177.687 176.600 -0.209 0.000 1.005 171 E CA -0.080 56.169 56.400 -0.253 0.000 0.951 171 E CB 0.530 30.147 29.700 -0.139 0.000 1.035 171 E HN 0.161 nan 8.360 nan 0.000 0.470 172 G N 0.836 109.487 108.800 -0.248 0.000 2.594 172 G HA2 -0.389 3.569 3.960 -0.002 0.000 0.297 172 G HA3 -0.389 3.569 3.960 -0.002 0.000 0.297 172 G C 1.215 175.956 174.900 -0.265 0.000 1.273 172 G CA 0.850 45.794 45.100 -0.261 0.000 0.974 172 G HN 0.588 nan 8.290 nan 0.000 0.552 173 V N -2.991 116.643 119.914 -0.467 0.000 3.444 173 V HA 0.240 4.359 4.120 -0.002 0.000 0.271 173 V C 1.459 177.311 176.094 -0.403 0.000 1.188 173 V CA 1.991 63.984 62.300 -0.513 0.000 1.168 173 V CB -0.745 30.544 31.823 -0.890 0.000 0.810 173 V HN 0.701 nan 8.190 nan 0.000 0.500 174 Y N 0.525 120.801 120.300 -0.041 0.000 2.801 174 Y HA 0.483 5.032 4.550 -0.002 0.000 0.318 174 Y C 1.788 177.670 175.900 -0.030 0.000 1.073 174 Y CA -0.745 57.341 58.100 -0.024 0.000 1.360 174 Y CB -0.122 38.308 38.460 -0.049 0.000 1.220 174 Y HN 0.277 nan 8.280 nan 0.000 0.536 175 E N 0.152 120.397 120.200 0.074 0.000 2.085 175 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 175 E C 1.391 178.052 176.600 0.101 0.000 0.994 175 E CA 1.794 58.234 56.400 0.066 0.000 0.801 175 E CB -0.238 29.492 29.700 0.049 0.000 0.743 175 E HN 0.462 nan 8.360 nan 0.000 0.453 176 c N 0.714 119.376 118.600 0.102 0.000 2.626 176 c HA 0.249 4.818 4.570 -0.002 0.000 0.266 176 c C 1.044 175.193 174.090 0.099 0.000 1.317 176 c CA -0.273 56.117 56.329 0.102 0.000 1.716 176 c CB -1.713 40.844 42.510 0.079 0.000 1.819 176 c HN 0.307 nan 8.230 nan 0.000 0.578 177 N N 2.357 121.125 118.700 0.113 0.000 3.034 177 N HA 0.095 4.834 4.740 -0.002 0.000 0.265 177 N C 0.212 175.802 175.510 0.133 0.000 1.166 177 N CA 0.291 53.397 53.050 0.092 0.000 1.081 177 N CB -0.757 37.769 38.487 0.065 0.000 1.378 177 N HN 0.234 nan 8.380 nan 0.000 0.520 178 N N 2.055 120.819 118.700 0.106 0.000 2.727 178 N HA -0.286 4.453 4.740 -0.002 0.000 0.249 178 N C -0.919 174.727 175.510 0.226 0.000 1.048 178 N CA 0.882 54.008 53.050 0.127 0.000 0.714 178 N CB -0.964 37.531 38.487 0.013 0.000 0.959 178 N HN 0.718 nan 8.380 nan 0.000 0.544 179 R N -1.308 119.283 120.500 0.152 0.000 3.152 179 R HA -0.145 4.193 4.340 -0.002 0.000 0.252 179 R C 0.803 177.090 176.300 -0.021 0.000 0.930 179 R CA 1.454 57.605 56.100 0.086 0.000 0.642 179 R CB -1.734 28.620 30.300 0.089 0.000 1.205 179 R HN 1.134 nan 8.270 nan 0.000 0.452 180 G N -0.669 108.118 108.800 -0.022 0.000 2.148 180 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.203 180 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.203 180 G C -0.360 174.348 174.900 -0.319 0.000 0.993 180 G CA 0.030 45.018 45.100 -0.187 0.000 0.661 180 G HN 0.385 nan 8.290 nan 0.000 0.518 181 Y N 0.918 121.140 120.300 -0.130 0.000 2.359 181 Y HA 0.452 5.001 4.550 -0.000 0.000 0.330 181 Y C -1.655 174.005 175.900 -0.400 0.000 1.143 181 Y CA -1.981 55.992 58.100 -0.211 0.000 1.318 181 Y CB 0.722 39.084 38.460 -0.164 0.000 1.234 181 Y HN -0.024 nan 8.280 nan 0.000 0.522 182 P HA -0.086 nan 4.420 nan 0.000 0.264 182 P C -0.173 176.666 177.300 -0.769 0.000 1.183 182 P CA 0.686 63.277 63.100 -0.847 0.000 0.763 182 P CB 0.487 31.945 31.700 -0.403 0.000 0.807 183 D N 2.129 121.809 120.400 -1.200 0.000 2.785 183 D HA 0.248 4.887 4.640 -0.002 0.000 0.324 183 D C 1.013 177.097 176.300 -0.360 0.000 1.523 183 D CA 0.424 54.110 54.000 -0.523 0.000 0.789 183 D CB -0.111 40.532 40.800 -0.261 0.000 1.171 183 D HN 0.480 nan 8.370 nan 0.000 0.447 184 G N 0.973 109.494 108.800 -0.466 0.000 2.583 184 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.292 184 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.292 184 G C 1.004 175.433 174.900 -0.785 0.000 1.203 184 G CA 0.617 45.159 45.100 -0.930 0.000 0.987 184 G HN 0.716 nan 8.290 nan 0.000 0.554 185 S N -0.572 114.685 115.700 -0.738 0.000 2.631 185 S HA 0.368 4.836 4.470 -0.002 0.000 0.217 185 S C 0.805 174.853 174.600 -0.921 0.000 0.958 185 S CA 1.284 59.119 58.200 -0.608 0.000 0.920 185 S CB 0.087 63.100 63.200 -0.312 0.000 0.776 185 S HN 0.981 nan 8.310 nan 0.000 0.517 186 T N 3.637 117.918 114.554 -0.455 0.000 2.747 186 T HA 0.418 4.766 4.350 -0.002 0.000 0.301 186 T C -1.182 173.492 174.700 -0.043 0.000 0.952 186 T CA -0.174 61.755 62.100 -0.285 0.000 0.983 186 T CB -0.166 68.635 68.868 -0.112 0.000 0.930 186 T HN 0.243 nan 8.240 nan 0.000 0.494 187 Y N 1.627 121.877 120.300 -0.082 0.000 2.446 187 Y HA 0.693 5.241 4.550 -0.003 0.000 0.338 187 Y C 0.732 176.540 175.900 -0.153 0.000 1.055 187 Y CA -1.724 56.279 58.100 -0.162 0.000 1.101 187 Y CB 1.730 40.042 38.460 -0.247 0.000 1.221 187 Y HN 0.713 nan 8.280 nan 0.000 0.460 188 S N 0.470 116.186 115.700 0.026 0.000 2.656 188 S HA 0.908 5.376 4.470 -0.002 0.000 0.273 188 S C -1.081 173.488 174.600 -0.052 0.000 1.168 188 S CA -0.702 57.471 58.200 -0.045 0.000 0.817 188 S CB 1.484 64.687 63.200 0.005 0.000 1.146 188 S HN 0.928 nan 8.310 nan 0.000 0.475 189 V N -1.954 117.933 119.914 -0.046 0.000 3.160 189 V HA 0.918 5.036 4.120 -0.002 0.000 0.310 189 V C -0.167 175.944 176.094 0.028 0.000 1.181 189 V CA -0.685 61.605 62.300 -0.016 0.000 1.047 189 V CB 1.349 33.157 31.823 -0.025 0.000 1.068 189 V HN 1.096 nan 8.190 nan 0.000 0.441 190 S N 1.983 117.706 115.700 0.039 0.000 2.554 190 S HA 0.468 4.936 4.470 -0.002 0.000 0.278 190 S C -0.776 173.848 174.600 0.041 0.000 1.242 190 S CA -0.587 57.641 58.200 0.047 0.000 1.051 190 S CB 0.741 63.977 63.200 0.059 0.000 0.986 190 S HN 0.932 nan 8.310 nan 0.000 0.502 191 W N 6.198 127.346 121.300 -0.253 0.000 2.469 191 W HA 0.416 5.074 4.660 -0.003 0.000 0.320 191 W C -2.459 173.862 176.519 -0.330 0.000 1.086 191 W CA -2.638 54.495 57.345 -0.354 0.000 1.211 191 W CB 2.071 31.160 29.460 -0.619 0.000 1.298 191 W HN 0.571 nan 8.180 nan 0.000 0.525 192 P HA 0.057 nan 4.420 nan 0.000 0.262 192 P C 0.949 177.656 177.300 -0.988 0.000 1.304 192 P CA 0.468 62.518 63.100 -1.751 0.000 0.859 192 P CB 0.297 31.074 31.700 -1.539 0.000 1.310 193 A N 1.544 124.095 122.820 -0.449 0.000 1.978 193 A HA -0.172 4.146 4.320 -0.002 0.000 0.220 193 A C 2.255 179.740 177.584 -0.165 0.000 1.170 193 A CA 2.214 54.106 52.037 -0.242 0.000 0.636 193 A CB -1.402 17.548 19.000 -0.083 0.000 0.810 193 A HN 0.390 nan 8.150 nan 0.000 0.448 194 S N -0.614 115.033 115.700 -0.088 0.000 2.561 194 S HA 0.088 4.557 4.470 -0.002 0.000 0.225 194 S C 0.977 175.646 174.600 0.116 0.000 0.977 194 S CA 0.545 58.796 58.200 0.085 0.000 0.926 194 S CB -0.671 62.655 63.200 0.209 0.000 0.769 194 S HN 0.467 nan 8.310 nan 0.000 0.533 195 S N 3.361 118.997 115.700 -0.108 0.000 2.549 195 S HA 0.210 4.678 4.470 -0.002 0.000 0.286 195 S C -1.312 173.306 174.600 0.030 0.000 1.314 195 S CA -1.202 56.990 58.200 -0.012 0.000 1.062 195 S CB 0.854 63.839 63.200 -0.358 0.000 0.865 195 S HN 0.274 nan 8.310 nan 0.000 0.498 196 P HA 0.062 nan 4.420 nan 0.000 0.245 196 P C 0.048 177.503 177.300 0.259 0.000 1.212 196 P CA 0.419 63.625 63.100 0.177 0.000 0.774 196 P CB 0.027 31.780 31.700 0.088 0.000 0.999 197 N N 0.228 118.960 118.700 0.053 0.000 2.268 197 N HA 0.087 4.825 4.740 -0.002 0.000 0.204 197 N C 0.580 175.908 175.510 -0.303 0.000 1.124 197 N CA 0.181 53.114 53.050 -0.195 0.000 0.838 197 N CB 1.117 39.546 38.487 -0.097 0.000 0.994 197 N HN 0.191 nan 8.380 nan 0.000 0.489 198 V N -2.422 117.490 119.914 -0.003 0.000 3.102 198 V HA 0.568 4.687 4.120 -0.002 0.000 0.312 198 V C -0.430 175.875 176.094 0.351 0.000 1.135 198 V CA -1.075 61.286 62.300 0.101 0.000 1.022 198 V CB 2.377 33.979 31.823 -0.368 0.000 1.056 198 V HN -0.237 nan 8.190 nan 0.000 0.436 199 I N 2.699 123.444 120.570 0.291 0.000 2.325 199 I HA 0.603 4.772 4.170 -0.002 0.000 0.291 199 I C 0.746 176.888 176.117 0.041 0.000 1.019 199 I CA -0.088 61.287 61.300 0.126 0.000 1.302 199 I CB 0.820 38.837 38.000 0.029 0.000 1.401 199 I HN 0.994 nan 8.210 nan 0.000 0.485 200 A N 7.305 130.140 122.820 0.024 0.000 2.289 200 A HA 0.625 4.943 4.320 -0.002 0.000 0.298 200 A C -0.302 177.256 177.584 -0.045 0.000 1.208 200 A CA -0.410 51.627 52.037 -0.001 0.000 0.845 200 A CB 0.652 19.670 19.000 0.030 0.000 1.125 200 A HN 0.464 nan 8.150 nan 0.000 0.517 201 V N 3.307 123.207 119.914 -0.023 0.000 2.378 201 V HA 0.598 4.716 4.120 -0.002 0.000 0.288 201 V C 0.947 177.048 176.094 0.012 0.000 1.016 201 V CA -0.029 62.250 62.300 -0.034 0.000 0.840 201 V CB 1.098 32.942 31.823 0.035 0.000 0.994 201 V HN 1.132 nan 8.190 nan 0.000 0.431 202 G N 2.962 111.743 108.800 -0.030 0.000 2.531 202 G HA2 0.715 4.674 3.960 -0.002 0.000 0.281 202 G HA3 0.715 4.674 3.960 -0.002 0.000 0.281 202 G C -0.059 174.870 174.900 0.049 0.000 1.382 202 G CA -0.267 44.842 45.100 0.015 0.000 1.045 202 G HN 1.028 nan 8.290 nan 0.000 0.533 203 G N -1.205 107.673 108.800 0.130 0.000 2.542 203 G HA2 0.615 4.573 3.960 -0.002 0.000 0.311 203 G HA3 0.615 4.573 3.960 -0.002 0.000 0.311 203 G C -0.387 174.639 174.900 0.211 0.000 1.298 203 G CA 0.142 45.359 45.100 0.195 0.000 0.973 203 G HN 0.935 nan 8.290 nan 0.000 0.487 204 T N -1.818 112.821 114.554 0.142 0.000 2.930 204 T HA 0.717 5.066 4.350 -0.002 0.000 0.290 204 T C -0.193 174.589 174.700 0.137 0.000 1.052 204 T CA -0.656 61.534 62.100 0.149 0.000 1.017 204 T CB 1.943 70.875 68.868 0.107 0.000 1.137 204 T HN 0.339 nan 8.240 nan 0.000 0.511 205 T N 2.705 117.347 114.554 0.148 0.000 2.733 205 T HA 0.495 4.844 4.350 -0.002 0.000 0.294 205 T C -0.550 174.109 174.700 -0.069 0.000 0.956 205 T CA -0.557 61.567 62.100 0.039 0.000 0.987 205 T CB 0.521 69.461 68.868 0.120 0.000 0.920 205 T HN 0.607 nan 8.240 nan 0.000 0.470 206 L N 5.032 126.138 121.223 -0.196 0.000 2.272 206 L HA 0.545 4.884 4.340 -0.002 0.000 0.289 206 L C -1.527 175.097 176.870 -0.410 0.000 1.032 206 L CA -0.648 54.073 54.840 -0.197 0.000 0.810 206 L CB 0.238 42.242 42.059 -0.093 0.000 1.205 206 L HN 0.554 nan 8.230 nan 0.000 0.422 207 Y N 2.645 122.835 120.300 -0.184 0.000 2.377 207 Y HA 0.686 5.235 4.550 -0.002 0.000 0.339 207 Y C 0.608 176.359 175.900 -0.247 0.000 1.011 207 Y CA -0.529 57.479 58.100 -0.153 0.000 1.093 207 Y CB 2.013 40.390 38.460 -0.139 0.000 1.201 207 Y HN 0.697 nan 8.280 nan 0.000 0.455 208 T N -1.977 112.578 114.554 0.002 0.000 2.924 208 T HA 0.577 4.926 4.350 -0.002 0.000 0.291 208 T C 0.042 174.750 174.700 0.013 0.000 1.045 208 T CA -1.036 61.041 62.100 -0.038 0.000 1.015 208 T CB 1.492 70.372 68.868 0.020 0.000 1.103 208 T HN 0.628 nan 8.240 nan 0.000 0.496 209 T N -1.088 113.467 114.554 0.001 0.000 2.788 209 T HA 0.302 4.651 4.350 -0.002 0.000 0.280 209 T C 1.743 176.455 174.700 0.020 0.000 0.984 209 T CA -0.033 62.075 62.100 0.013 0.000 0.972 209 T CB 0.574 69.450 68.868 0.013 0.000 1.039 209 T HN 0.900 nan 8.240 nan 0.000 0.530 210 S N 0.247 115.956 115.700 0.016 0.000 2.419 210 S HA -0.033 4.436 4.470 -0.002 0.000 0.233 210 S C 2.093 176.700 174.600 0.012 0.000 1.016 210 S CA 0.500 58.707 58.200 0.012 0.000 0.974 210 S CB -0.970 62.235 63.200 0.008 0.000 0.786 210 S HN 1.050 nan 8.310 nan 0.000 0.492 211 A N 0.618 123.447 122.820 0.014 0.000 2.238 211 A HA 0.574 4.892 4.320 -0.002 0.000 0.208 211 A C 1.733 179.327 177.584 0.016 0.000 1.177 211 A CA 0.530 52.575 52.037 0.014 0.000 0.804 211 A CB -0.992 18.017 19.000 0.015 0.000 0.823 211 A HN 1.515 nan 8.150 nan 0.000 0.482 212 G N -2.163 106.649 108.800 0.020 0.000 2.157 212 G HA2 0.111 4.070 3.960 -0.002 0.000 0.239 212 G HA3 0.111 4.070 3.960 -0.002 0.000 0.239 212 G C 0.444 175.350 174.900 0.011 0.000 0.982 212 G CA 0.253 45.368 45.100 0.025 0.000 0.650 212 G HN 1.497 nan 8.290 nan 0.000 0.527 213 A N -0.588 122.242 122.820 0.017 0.000 2.287 213 A HA 0.650 4.969 4.320 -0.002 0.000 0.273 213 A C 0.247 177.843 177.584 0.019 0.000 1.091 213 A CA -0.238 51.818 52.037 0.032 0.000 0.817 213 A CB 0.349 19.380 19.000 0.051 0.000 1.069 213 A HN 1.354 nan 8.150 nan 0.000 0.492 214 Y N 1.166 121.410 120.300 -0.094 0.000 2.810 214 Y HA 0.139 4.687 4.550 -0.002 0.000 0.332 214 Y C 1.471 177.320 175.900 -0.084 0.000 1.243 214 Y CA 1.588 59.601 58.100 -0.145 0.000 1.537 214 Y CB 0.768 39.106 38.460 -0.202 0.000 1.265 214 Y HN 0.694 nan 8.280 nan 0.000 0.572 215 S N 3.090 118.518 115.700 -0.454 0.000 2.694 215 S HA 0.177 4.646 4.470 -0.002 0.000 0.225 215 S C -0.246 174.157 174.600 -0.329 0.000 1.012 215 S CA 0.553 58.616 58.200 -0.229 0.000 0.896 215 S CB -0.061 63.068 63.200 -0.119 0.000 0.838 215 S HN 0.840 nan 8.310 nan 0.000 0.604 216 N N -0.167 118.204 118.700 -0.549 0.000 3.127 216 N HA 0.325 5.063 4.740 -0.002 0.000 0.239 216 N C -2.429 172.960 175.510 -0.201 0.000 1.407 216 N CA -0.420 52.464 53.050 -0.278 0.000 0.891 216 N CB 1.625 40.048 38.487 -0.105 0.000 1.447 216 N HN 0.262 nan 8.380 nan 0.000 0.507 217 E N -0.007 120.206 120.200 0.022 0.000 2.272 217 E HA 0.527 4.875 4.350 -0.002 0.000 0.269 217 E C -0.913 175.774 176.600 0.146 0.000 0.877 217 E CA -0.825 55.650 56.400 0.125 0.000 0.755 217 E CB 1.937 31.733 29.700 0.159 0.000 1.192 217 E HN 0.667 nan 8.360 nan 0.000 0.422 218 T N -2.064 112.604 114.554 0.191 0.000 2.927 218 T HA 0.500 4.849 4.350 -0.002 0.000 0.286 218 T C 0.170 174.953 174.700 0.137 0.000 1.040 218 T CA -0.778 61.411 62.100 0.148 0.000 1.010 218 T CB 0.899 69.872 68.868 0.175 0.000 1.177 218 T HN 0.138 nan 8.240 nan 0.000 0.546 219 V N 1.241 121.216 119.914 0.102 0.000 2.763 219 V HA 0.084 4.203 4.120 -0.002 0.000 0.306 219 V C 0.148 176.360 176.094 0.196 0.000 1.059 219 V CA -0.393 61.969 62.300 0.104 0.000 1.138 219 V CB -0.048 31.800 31.823 0.041 0.000 0.940 219 V HN 0.861 nan 8.190 nan 0.000 0.489 220 W N 7.019 128.337 121.300 0.031 0.000 2.529 220 W HA 0.350 5.009 4.660 -0.003 0.000 0.319 220 W C 0.072 176.630 176.519 0.065 0.000 1.362 220 W CA -0.595 56.781 57.345 0.052 0.000 1.348 220 W CB -0.185 29.308 29.460 0.055 0.000 1.403 220 W HN 0.625 nan 8.180 nan 0.000 0.519 221 N N 5.071 123.707 118.700 -0.106 0.000 2.655 221 N HA 0.055 4.794 4.740 -0.002 0.000 0.277 221 N C -0.660 174.823 175.510 -0.045 0.000 1.177 221 N CA -0.235 52.649 53.050 -0.275 0.000 0.882 221 N CB 0.990 39.406 38.487 -0.117 0.000 1.481 221 N HN 0.644 nan 8.380 nan 0.000 0.547 222 E N 1.512 121.690 120.200 -0.037 0.000 2.465 222 E HA 0.280 4.628 4.350 -0.002 0.000 0.195 222 E C 0.970 177.654 176.600 0.141 0.000 1.028 222 E CA -0.001 56.493 56.400 0.156 0.000 0.899 222 E CB 0.222 30.113 29.700 0.318 0.000 1.032 222 E HN 0.866 nan 8.360 nan 0.000 0.468 223 G N 1.278 110.142 108.800 0.107 0.000 2.598 223 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.244 223 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.244 223 G C -0.287 174.682 174.900 0.116 0.000 1.302 223 G CA -0.566 44.624 45.100 0.151 0.000 0.903 223 G HN 0.152 nan 8.290 nan 0.000 0.575 224 L N 1.628 122.886 121.223 0.058 0.000 2.343 224 L HA 0.498 4.836 4.340 -0.002 0.000 0.275 224 L C 0.726 177.662 176.870 0.110 0.000 1.056 224 L CA -0.685 54.151 54.840 -0.007 0.000 0.804 224 L CB 1.262 43.219 42.059 -0.169 0.000 1.203 224 L HN 0.911 nan 8.230 nan 0.000 0.440 225 D N 0.029 120.542 120.400 0.188 0.000 2.447 225 D HA 0.033 4.671 4.640 -0.002 0.000 0.265 225 D C 1.037 177.393 176.300 0.094 0.000 1.250 225 D CA -0.274 53.827 54.000 0.169 0.000 1.046 225 D CB 0.567 41.552 40.800 0.309 0.000 1.095 225 D HN 0.501 nan 8.370 nan 0.000 0.555 226 S N -1.005 114.746 115.700 0.085 0.000 2.515 226 S HA -0.118 4.351 4.470 -0.002 0.000 0.231 226 S C 1.020 175.667 174.600 0.078 0.000 0.987 226 S CA 0.204 58.444 58.200 0.066 0.000 0.936 226 S CB -0.524 62.708 63.200 0.053 0.000 0.766 226 S HN 0.441 nan 8.310 nan 0.000 0.528 227 N N 1.563 120.326 118.700 0.105 0.000 2.463 227 N HA 0.159 4.898 4.740 -0.002 0.000 0.181 227 N C 1.359 176.970 175.510 0.169 0.000 1.078 227 N CA 0.906 54.042 53.050 0.145 0.000 0.902 227 N CB 0.036 38.639 38.487 0.193 0.000 0.970 227 N HN 0.695 nan 8.380 nan 0.000 0.451 228 G N 0.748 109.579 108.800 0.051 0.000 2.159 228 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.227 228 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.227 228 G C 0.077 174.771 174.900 -0.344 0.000 0.986 228 G CA -0.057 45.023 45.100 -0.034 0.000 0.651 228 G HN 0.392 nan 8.290 nan 0.000 0.523 229 K N 0.447 120.552 120.400 -0.491 0.000 2.205 229 K HA 0.609 4.927 4.320 -0.002 0.000 0.279 229 K C 0.223 176.518 176.600 -0.508 0.000 1.027 229 K CA -0.903 54.887 56.287 -0.828 0.000 0.932 229 K CB 0.814 32.868 32.500 -0.742 0.000 1.032 229 K HN 0.181 nan 8.250 nan 0.000 0.466 230 L N 4.858 125.761 121.223 -0.533 0.000 2.380 230 L HA 0.242 4.580 4.340 -0.002 0.000 0.273 230 L C -1.479 175.044 176.870 -0.578 0.000 1.138 230 L CA 0.395 55.019 54.840 -0.360 0.000 0.832 230 L CB 0.240 42.186 42.059 -0.189 0.000 1.124 230 L HN 0.570 nan 8.230 nan 0.000 0.454 231 W N 6.042 127.217 121.300 -0.210 0.000 2.338 231 W HA 0.750 5.408 4.660 -0.004 0.000 0.315 231 W C -0.280 175.735 176.519 -0.840 0.000 1.005 231 W CA -0.153 57.017 57.345 -0.292 0.000 1.380 231 W CB 1.372 30.842 29.460 0.018 0.000 1.235 231 W HN 0.829 nan 8.180 nan 0.000 0.409 232 A N 1.333 123.502 122.820 -1.085 0.000 2.601 232 A HA 0.622 4.941 4.320 -0.002 0.000 0.291 232 A C -0.681 176.347 177.584 -0.928 0.000 1.075 232 A CA -0.785 50.460 52.037 -1.320 0.000 0.671 232 A CB 1.212 19.863 19.000 -0.583 0.000 1.277 232 A HN 0.144 nan 8.150 nan 0.000 0.417 233 T N 0.744 115.044 114.554 -0.423 0.000 2.867 233 T HA 0.448 4.797 4.350 -0.002 0.000 0.297 233 T C 0.858 175.539 174.700 -0.030 0.000 0.989 233 T CA 0.821 62.964 62.100 0.070 0.000 1.159 233 T CB -0.285 68.697 68.868 0.189 0.000 0.928 233 T HN 1.607 nan 8.240 nan 0.000 0.538 234 G N 2.664 111.485 108.800 0.034 0.000 2.441 234 G HA2 0.532 4.491 3.960 -0.002 0.000 0.243 234 G HA3 0.532 4.491 3.960 -0.002 0.000 0.243 234 G C 0.190 175.085 174.900 -0.007 0.000 1.281 234 G CA -0.064 45.034 45.100 -0.003 0.000 0.854 234 G HN 1.100 nan 8.290 nan 0.000 0.560 235 G N -0.747 108.041 108.800 -0.020 0.000 2.556 235 G HA2 0.780 4.739 3.960 -0.002 0.000 0.294 235 G HA3 0.780 4.739 3.960 -0.002 0.000 0.294 235 G C -0.203 174.691 174.900 -0.011 0.000 1.516 235 G CA 0.407 45.504 45.100 -0.006 0.000 0.824 235 G HN 1.953 nan 8.290 nan 0.000 0.535 236 G N -0.666 108.152 108.800 0.032 0.000 2.439 236 G HA2 0.638 4.597 3.960 -0.002 0.000 0.186 236 G HA3 0.638 4.597 3.960 -0.002 0.000 0.186 236 G C -1.342 173.652 174.900 0.157 0.000 1.260 236 G CA 0.556 45.559 45.100 -0.163 0.000 1.020 236 G HN 2.193 nan 8.290 nan 0.000 0.470 237 Y N -0.778 119.537 120.300 0.024 0.000 2.562 237 Y HA 0.853 5.402 4.550 -0.002 0.000 0.345 237 Y C 0.111 176.028 175.900 0.028 0.000 1.045 237 Y CA -0.762 57.382 58.100 0.072 0.000 1.028 237 Y CB 1.465 39.968 38.460 0.071 0.000 1.297 237 Y HN 0.861 nan 8.280 nan 0.000 0.463 238 S N 0.596 116.375 115.700 0.131 0.000 2.562 238 S HA 0.172 4.640 4.470 -0.002 0.000 0.281 238 S C 1.030 175.646 174.600 0.027 0.000 1.333 238 S CA -0.060 58.170 58.200 0.050 0.000 1.052 238 S CB 0.655 63.932 63.200 0.128 0.000 0.884 238 S HN 1.196 nan 8.310 nan 0.000 0.506 239 V N 3.584 123.365 119.914 -0.222 0.000 3.306 239 V HA 0.119 4.237 4.120 -0.002 0.000 0.264 239 V C 0.970 176.841 176.094 -0.373 0.000 1.149 239 V CA 0.998 63.101 62.300 -0.329 0.000 1.143 239 V CB -1.426 30.068 31.823 -0.549 0.000 0.767 239 V HN 0.946 nan 8.190 nan 0.000 0.476 240 Y N -0.305 120.018 120.300 0.039 0.000 2.506 240 Y HA 0.413 4.961 4.550 -0.003 0.000 0.287 240 Y C 1.448 177.358 175.900 0.016 0.000 1.147 240 Y CA -0.396 57.709 58.100 0.009 0.000 1.241 240 Y CB 0.164 38.604 38.460 -0.034 0.000 1.279 240 Y HN 0.104 nan 8.280 nan 0.000 0.527 241 E N 1.852 122.166 120.200 0.190 0.000 2.344 241 E HA 0.130 4.479 4.350 -0.002 0.000 0.270 241 E C -0.294 176.335 176.600 0.050 0.000 1.021 241 E CA -0.018 56.455 56.400 0.122 0.000 0.887 241 E CB 1.310 31.096 29.700 0.143 0.000 0.997 241 E HN 0.111 nan 8.360 nan 0.000 0.429 242 S N 2.222 117.926 115.700 0.007 0.000 2.584 242 S HA 0.026 4.494 4.470 -0.002 0.000 0.270 242 S C 0.530 175.061 174.600 -0.114 0.000 1.346 242 S CA -0.335 57.836 58.200 -0.049 0.000 1.018 242 S CB 0.713 63.877 63.200 -0.060 0.000 0.899 242 S HN 0.338 nan 8.310 nan 0.000 0.542 243 K N 2.677 122.981 120.400 -0.160 0.000 2.416 243 K HA 0.114 4.432 4.320 -0.002 0.000 0.283 243 K C -2.410 173.958 176.600 -0.387 0.000 1.037 243 K CA -1.395 54.733 56.287 -0.266 0.000 0.995 243 K CB 0.087 32.430 32.500 -0.262 0.000 0.938 243 K HN 0.224 nan 8.250 nan 0.000 0.475 244 P HA -0.036 nan 4.420 nan 0.000 0.271 244 P C 0.179 176.937 177.300 -0.904 0.000 1.218 244 P CA -0.176 62.336 63.100 -0.980 0.000 0.780 244 P CB 1.382 31.928 31.700 -1.922 0.000 0.901 245 S N 1.847 117.186 115.700 -0.602 0.000 2.419 245 S HA -0.140 4.329 4.470 -0.002 0.000 0.233 245 S C 1.410 175.884 174.600 -0.210 0.000 1.016 245 S CA 1.174 59.200 58.200 -0.289 0.000 0.974 245 S CB -0.873 62.269 63.200 -0.096 0.000 0.786 245 S HN 0.639 nan 8.310 nan 0.000 0.492 246 W N 1.128 122.356 121.300 -0.120 0.000 2.465 246 W HA 0.133 4.791 4.660 -0.003 0.000 0.268 246 W C 1.697 178.084 176.519 -0.221 0.000 1.242 246 W CA 0.634 57.904 57.345 -0.124 0.000 1.248 246 W CB -0.734 28.665 29.460 -0.103 0.000 1.118 246 W HN 0.286 nan 8.180 nan 0.000 0.587 247 Q N 0.829 120.306 119.800 -0.539 0.000 2.482 247 Q HA -0.023 4.315 4.340 -0.002 0.000 0.209 247 Q C 1.932 177.768 176.000 -0.275 0.000 0.961 247 Q CA 0.899 56.389 55.803 -0.521 0.000 0.945 247 Q CB -0.078 28.227 28.738 -0.721 0.000 1.012 247 Q HN 0.294 nan 8.270 nan 0.000 0.515 248 S N 0.236 115.824 115.700 -0.187 0.000 2.442 248 S HA -0.110 4.358 4.470 -0.002 0.000 0.236 248 S C 1.782 176.351 174.600 -0.051 0.000 1.007 248 S CA 0.596 58.723 58.200 -0.123 0.000 0.965 248 S CB -0.047 63.098 63.200 -0.091 0.000 0.773 248 S HN 0.276 nan 8.310 nan 0.000 0.504 249 V N 1.775 121.709 119.914 0.033 0.000 2.913 249 V HA -0.005 4.114 4.120 -0.002 0.000 0.260 249 V C 0.461 176.596 176.094 0.067 0.000 1.098 249 V CA 0.955 63.318 62.300 0.104 0.000 1.121 249 V CB -0.166 31.799 31.823 0.238 0.000 0.714 249 V HN 0.295 nan 8.190 nan 0.000 0.487 250 V N 1.618 121.493 119.914 -0.064 0.000 2.267 250 V HA 0.263 4.382 4.120 -0.002 0.000 0.254 250 V C 0.568 176.556 176.094 -0.176 0.000 1.144 250 V CA 0.187 62.365 62.300 -0.203 0.000 0.992 250 V CB 0.316 31.799 31.823 -0.566 0.000 1.199 250 V HN 0.392 nan 8.190 nan 0.000 0.493 251 S N 3.480 119.129 115.700 -0.084 0.000 2.593 251 S HA 0.504 4.973 4.470 -0.002 0.000 0.269 251 S C 1.277 175.835 174.600 -0.069 0.000 1.334 251 S CA 0.701 58.860 58.200 -0.069 0.000 1.015 251 S CB 0.814 63.997 63.200 -0.029 0.000 0.912 251 S HN 1.726 nan 8.310 nan 0.000 0.541 252 G N 1.769 110.533 108.800 -0.061 0.000 2.137 252 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.237 252 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.237 252 G C 0.070 174.947 174.900 -0.039 0.000 1.002 252 G CA 0.360 45.438 45.100 -0.036 0.000 0.702 252 G HN 1.336 nan 8.290 nan 0.000 0.515 253 T N -1.658 112.843 114.554 -0.088 0.000 2.924 253 T HA 0.816 5.165 4.350 -0.002 0.000 0.291 253 T C -2.010 172.597 174.700 -0.154 0.000 1.045 253 T CA -1.256 60.786 62.100 -0.097 0.000 1.015 253 T CB 3.057 71.814 68.868 -0.184 0.000 1.103 253 T HN 0.152 nan 8.240 nan 0.000 0.496 254 P HA 0.273 nan 4.420 nan 0.000 0.273 254 P C 0.730 177.902 177.300 -0.213 0.000 1.250 254 P CA -0.312 62.628 63.100 -0.267 0.000 0.793 254 P CB 0.078 31.491 31.700 -0.479 0.000 1.011 255 G N 1.063 109.762 108.800 -0.169 0.000 3.397 255 G HA2 0.068 4.027 3.960 -0.002 0.000 0.248 255 G HA3 0.068 4.027 3.960 -0.002 0.000 0.248 255 G C 0.378 175.207 174.900 -0.118 0.000 1.284 255 G CA -0.239 44.778 45.100 -0.137 0.000 1.570 255 G HN 0.253 nan 8.290 nan 0.000 0.587 256 R N -0.264 120.164 120.500 -0.120 0.000 2.867 256 R HA 0.412 4.750 4.340 -0.002 0.000 0.268 256 R C -0.503 175.765 176.300 -0.054 0.000 1.014 256 R CA -1.183 54.894 56.100 -0.040 0.000 0.946 256 R CB 1.102 31.438 30.300 0.061 0.000 1.208 256 R HN 0.104 nan 8.270 nan 0.000 0.477 257 R N 2.531 123.027 120.500 -0.008 0.000 2.404 257 R HA 0.134 4.472 4.340 -0.002 0.000 0.315 257 R C -0.559 175.782 176.300 0.070 0.000 1.032 257 R CA 0.156 56.243 56.100 -0.022 0.000 0.992 257 R CB -0.398 29.918 30.300 0.027 0.000 0.959 257 R HN 0.473 nan 8.270 nan 0.000 0.428 258 L N 6.754 127.980 121.223 0.005 0.000 2.350 258 L HA 0.464 4.802 4.340 -0.002 0.000 0.275 258 L C 0.278 177.316 176.870 0.280 0.000 1.099 258 L CA -0.728 54.184 54.840 0.120 0.000 0.808 258 L CB 0.744 42.613 42.059 -0.316 0.000 1.149 258 L HN 0.512 nan 8.230 nan 0.000 0.442 259 L N 1.065 122.541 121.223 0.422 0.000 2.469 259 L HA 0.793 5.131 4.340 -0.002 0.000 0.256 259 L C -2.871 174.130 176.870 0.219 0.000 1.006 259 L CA -1.934 53.097 54.840 0.318 0.000 0.832 259 L CB 2.117 44.278 42.059 0.169 0.000 1.421 259 L HN 0.216 nan 8.230 nan 0.000 0.410 260 P HA 0.202 nan 4.420 nan 0.000 0.277 260 P C -0.810 176.563 177.300 0.122 0.000 1.271 260 P CA -0.101 63.021 63.100 0.038 0.000 0.795 260 P CB 1.138 32.793 31.700 -0.075 0.000 1.101 261 D N -0.536 119.931 120.400 0.112 0.000 2.149 261 D HA 0.076 4.715 4.640 -0.002 0.000 0.206 261 D C 1.042 177.281 176.300 -0.101 0.000 0.967 261 D CA 1.374 55.486 54.000 0.187 0.000 0.848 261 D CB 0.243 41.157 40.800 0.190 0.000 0.998 261 D HN 0.464 nan 8.370 nan 0.000 0.474 262 I N -3.075 117.328 120.570 -0.278 0.000 3.191 262 I HA 0.562 4.731 4.170 -0.002 0.000 0.313 262 I C -1.114 174.766 176.117 -0.396 0.000 1.193 262 I CA -0.811 60.232 61.300 -0.427 0.000 0.968 262 I CB 2.576 40.178 38.000 -0.662 0.000 1.262 262 I HN -0.361 nan 8.210 nan 0.000 0.456 263 S N 0.877 116.255 115.700 -0.536 0.000 2.579 263 S HA 0.835 5.303 4.470 -0.002 0.000 0.272 263 S C -1.224 172.928 174.600 -0.747 0.000 1.141 263 S CA -0.413 57.548 58.200 -0.398 0.000 0.843 263 S CB 1.937 64.990 63.200 -0.244 0.000 1.122 263 S HN 0.558 nan 8.310 nan 0.000 0.468 264 F N 0.282 120.142 119.950 -0.150 0.000 2.824 264 F HA 0.407 4.933 4.527 -0.003 0.000 0.330 264 F C -0.040 175.718 175.800 -0.070 0.000 1.175 264 F CA -0.990 56.900 58.000 -0.184 0.000 0.974 264 F CB 0.511 39.272 39.000 -0.399 0.000 1.430 264 F HN 0.464 nan 8.300 nan 0.000 0.507 265 D N 0.354 120.881 120.400 0.210 0.000 2.583 265 D HA 0.336 4.974 4.640 -0.002 0.000 0.232 265 D C 0.169 176.425 176.300 -0.073 0.000 1.128 265 D CA 1.032 55.086 54.000 0.089 0.000 0.859 265 D CB 1.168 42.053 40.800 0.142 0.000 1.169 265 D HN 0.667 nan 8.370 nan 0.000 0.481 266 A N 3.039 125.742 122.820 -0.194 0.000 2.334 266 A HA 0.492 4.810 4.320 -0.002 0.000 0.184 266 A C 0.733 177.751 177.584 -0.944 0.000 1.594 266 A CA 0.490 52.205 52.037 -0.538 0.000 1.162 266 A CB -0.215 18.440 19.000 -0.576 0.000 1.426 266 A HN 0.685 nan 8.150 nan 0.000 0.494 267 A N 0.645 123.076 122.820 -0.648 0.000 2.511 267 A HA 0.339 4.658 4.320 -0.002 0.000 0.242 267 A C 1.210 178.612 177.584 -0.303 0.000 1.069 267 A CA 0.393 52.118 52.037 -0.519 0.000 0.763 267 A CB 0.280 19.253 19.000 -0.045 0.000 1.001 267 A HN 0.372 nan 8.150 nan 0.000 0.498 268 Q N 2.659 122.339 119.800 -0.199 0.000 2.096 268 Q HA -0.171 4.168 4.340 -0.002 0.000 0.204 268 Q C 1.809 177.758 176.000 -0.084 0.000 0.982 268 Q CA 2.380 58.103 55.803 -0.133 0.000 0.850 268 Q CB -0.541 28.129 28.738 -0.113 0.000 0.901 268 Q HN 0.961 nan 8.270 nan 0.000 0.422 269 G N -0.159 108.614 108.800 -0.045 0.000 2.559 269 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.216 269 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.216 269 G C 1.074 175.928 174.900 -0.075 0.000 1.126 269 G CA 1.365 46.437 45.100 -0.047 0.000 0.778 269 G HN 0.527 nan 8.290 nan 0.000 0.543 270 T N -2.807 111.703 114.554 -0.073 0.000 3.288 270 T HA 0.542 4.890 4.350 -0.002 0.000 0.293 270 T C 0.995 175.751 174.700 0.093 0.000 1.008 270 T CA 0.285 62.370 62.100 -0.024 0.000 0.929 270 T CB 0.895 69.708 68.868 -0.091 0.000 1.152 270 T HN 0.223 nan 8.240 nan 0.000 0.517 271 G N 1.175 109.989 108.800 0.024 0.000 2.509 271 G HA2 0.658 4.617 3.960 -0.002 0.000 0.269 271 G HA3 0.658 4.617 3.960 -0.002 0.000 0.269 271 G C -0.188 174.794 174.900 0.137 0.000 1.416 271 G CA -0.560 44.574 45.100 0.056 0.000 1.052 271 G HN 0.700 nan 8.290 nan 0.000 0.542 272 A N -0.839 122.061 122.820 0.134 0.000 2.306 272 A HA 0.622 4.941 4.320 -0.002 0.000 0.314 272 A C -0.319 177.273 177.584 0.012 0.000 1.164 272 A CA -0.536 51.589 52.037 0.147 0.000 0.822 272 A CB 0.802 19.947 19.000 0.242 0.000 1.130 272 A HN 0.427 nan 8.150 nan 0.000 0.496 273 L N 3.786 124.988 121.223 -0.035 0.000 2.283 273 L HA 0.320 4.659 4.340 -0.002 0.000 0.287 273 L C -0.614 176.174 176.870 -0.136 0.000 1.073 273 L CA 0.201 54.976 54.840 -0.109 0.000 0.822 273 L CB 0.343 42.316 42.059 -0.144 0.000 1.186 273 L HN 0.469 nan 8.230 nan 0.000 0.436 274 I N 4.333 124.810 120.570 -0.154 0.000 2.498 274 I HA 0.243 4.412 4.170 -0.002 0.000 0.290 274 I C -0.321 175.706 176.117 -0.150 0.000 1.032 274 I CA -0.813 60.417 61.300 -0.118 0.000 1.073 274 I CB 1.746 39.720 38.000 -0.044 0.000 1.251 274 I HN 0.319 nan 8.210 nan 0.000 0.426 275 Y N 4.240 124.576 120.300 0.060 0.000 2.436 275 Y HA 0.214 4.763 4.550 -0.003 0.000 0.336 275 Y C 0.661 176.582 175.900 0.036 0.000 1.049 275 Y CA 0.047 58.184 58.100 0.062 0.000 1.294 275 Y CB 0.385 38.901 38.460 0.093 0.000 1.179 275 Y HN 0.531 nan 8.280 nan 0.000 0.520 276 N N 2.137 120.948 118.700 0.185 0.000 2.519 276 N HA 0.202 4.940 4.740 -0.002 0.000 0.286 276 N C -1.492 174.156 175.510 0.230 0.000 1.079 276 N CA -0.740 52.396 53.050 0.144 0.000 0.878 276 N CB 0.226 38.783 38.487 0.116 0.000 1.375 276 N HN 0.524 nan 8.380 nan 0.000 0.514 277 Y N 2.717 123.055 120.300 0.064 0.000 3.491 277 Y HA -0.243 4.306 4.550 -0.002 0.000 0.215 277 Y C 1.597 177.536 175.900 0.065 0.000 1.219 277 Y CA 1.628 59.758 58.100 0.051 0.000 1.485 277 Y CB -1.393 37.086 38.460 0.032 0.000 1.450 277 Y HN 0.991 nan 8.280 nan 0.000 0.603 278 G N -1.633 107.264 108.800 0.162 0.000 2.225 278 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.254 278 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.254 278 G C 0.057 175.089 174.900 0.221 0.000 0.988 278 G CA 0.334 45.527 45.100 0.155 0.000 0.625 278 G HN 0.363 nan 8.290 nan 0.000 0.527 279 Q N -0.309 119.617 119.800 0.209 0.000 2.309 279 Q HA 0.657 4.996 4.340 -0.002 0.000 0.264 279 Q C -0.368 175.698 176.000 0.110 0.000 1.008 279 Q CA -0.914 54.981 55.803 0.154 0.000 0.853 279 Q CB 2.126 30.924 28.738 0.100 0.000 1.314 279 Q HN 0.279 nan 8.270 nan 0.000 0.448 280 L N 3.086 124.323 121.223 0.024 0.000 2.367 280 L HA 0.159 4.498 4.340 -0.002 0.000 0.275 280 L C -0.473 176.349 176.870 -0.081 0.000 1.129 280 L CA 0.635 55.393 54.840 -0.136 0.000 0.839 280 L CB 0.534 42.444 42.059 -0.248 0.000 1.133 280 L HN 0.417 nan 8.230 nan 0.000 0.453 281 Q N 3.755 123.499 119.800 -0.093 0.000 2.397 281 Q HA 0.314 4.653 4.340 -0.002 0.000 0.275 281 Q C -1.327 174.622 176.000 -0.085 0.000 1.090 281 Q CA -0.617 55.145 55.803 -0.069 0.000 0.809 281 Q CB 2.102 30.814 28.738 -0.044 0.000 1.362 281 Q HN 0.588 nan 8.270 nan 0.000 0.431 282 Q N 2.315 122.068 119.800 -0.080 0.000 2.360 282 Q HA 0.542 4.881 4.340 -0.002 0.000 0.254 282 Q C -1.098 174.854 176.000 -0.080 0.000 0.975 282 Q CA -0.075 55.681 55.803 -0.079 0.000 0.912 282 Q CB 0.511 29.199 28.738 -0.084 0.000 1.212 282 Q HN 0.545 nan 8.270 nan 0.000 0.452 283 I N 2.916 123.443 120.570 -0.070 0.000 2.545 283 I HA 0.619 4.787 4.170 -0.002 0.000 0.292 283 I C 0.339 176.397 176.117 -0.097 0.000 1.040 283 I CA -0.841 60.408 61.300 -0.085 0.000 1.068 283 I CB 2.219 40.180 38.000 -0.064 0.000 1.251 283 I HN 0.731 nan 8.210 nan 0.000 0.424 284 G N 2.567 111.271 108.800 -0.159 0.000 3.257 284 G HA2 0.857 4.816 3.960 -0.002 0.000 0.205 284 G HA3 0.857 4.816 3.960 -0.002 0.000 0.205 284 G C -0.356 174.374 174.900 -0.283 0.000 1.234 284 G CA -0.603 44.343 45.100 -0.256 0.000 0.918 284 G HN 1.085 nan 8.290 nan 0.000 0.602 285 G N -2.414 106.034 108.800 -0.586 0.000 2.555 285 G HA2 0.298 4.257 3.960 -0.002 0.000 0.686 285 G HA3 0.298 4.257 3.960 -0.002 0.000 0.686 285 G C 0.818 175.510 174.900 -0.347 0.000 1.275 285 G CA 0.616 45.410 45.100 -0.510 0.000 0.871 285 G HN 1.772 nan 8.290 nan 0.000 0.603 286 T N -1.865 112.675 114.554 -0.024 0.000 3.051 286 T HA 0.019 4.367 4.350 -0.002 0.000 0.269 286 T C 2.563 177.306 174.700 0.072 0.000 1.127 286 T CA 2.165 64.312 62.100 0.079 0.000 1.107 286 T CB -0.416 68.577 68.868 0.207 0.000 0.898 286 T HN 1.805 nan 8.240 nan 0.000 0.517 287 S N 1.428 117.175 115.700 0.079 0.000 2.442 287 S HA -0.025 4.443 4.470 -0.002 0.000 0.236 287 S C 1.779 176.397 174.600 0.032 0.000 1.007 287 S CA 0.841 59.090 58.200 0.083 0.000 0.965 287 S CB -0.593 62.663 63.200 0.094 0.000 0.773 287 S HN 0.441 nan 8.310 nan 0.000 0.504 288 L N 1.769 122.971 121.223 -0.036 0.000 2.102 288 L HA 0.428 4.767 4.340 -0.002 0.000 0.202 288 L C 2.528 179.337 176.870 -0.102 0.000 1.076 288 L CA 1.419 56.215 54.840 -0.074 0.000 0.761 288 L CB -1.269 40.724 42.059 -0.111 0.000 0.921 288 L HN 0.227 nan 8.230 nan 0.000 0.444 289 A N -1.043 121.736 122.820 -0.069 0.000 1.908 289 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 289 A C 2.513 180.106 177.584 0.015 0.000 1.181 289 A CA 2.032 54.060 52.037 -0.015 0.000 0.627 289 A CB -1.229 17.807 19.000 0.059 0.000 0.818 289 A HN 0.561 nan 8.150 nan 0.000 0.445 290 S N -0.125 115.609 115.700 0.057 0.000 2.353 290 S HA -0.091 4.378 4.470 -0.002 0.000 0.222 290 S C -0.119 174.517 174.600 0.060 0.000 1.035 290 S CA 1.611 59.878 58.200 0.112 0.000 1.025 290 S CB -0.846 62.435 63.200 0.135 0.000 0.902 290 S HN 0.467 nan 8.310 nan 0.000 0.440 291 P HA -0.015 nan 4.420 nan 0.000 0.220 291 P C 1.470 178.685 177.300 -0.142 0.000 1.148 291 P CA 0.933 64.011 63.100 -0.036 0.000 0.803 291 P CB -0.245 31.452 31.700 -0.004 0.000 0.782 292 I N -1.141 119.272 120.570 -0.261 0.000 2.127 292 I HA -0.271 3.898 4.170 -0.002 0.000 0.241 292 I C 2.463 178.247 176.117 -0.556 0.000 1.075 292 I CA 1.512 62.528 61.300 -0.472 0.000 1.334 292 I CB -0.846 36.711 38.000 -0.738 0.000 1.040 292 I HN -0.144 nan 8.210 nan 0.000 0.405 293 F N 1.524 121.025 119.950 -0.749 0.000 2.091 293 F HA -0.224 4.301 4.527 -0.003 0.000 0.299 293 F C 2.352 178.040 175.800 -0.188 0.000 1.103 293 F CA 1.602 59.238 58.000 -0.607 0.000 1.228 293 F CB -0.717 38.126 39.000 -0.263 0.000 0.984 293 F HN -0.205 nan 8.300 nan 0.000 0.477 294 V N 0.518 120.226 119.914 -0.343 0.000 2.287 294 V HA -0.267 3.852 4.120 -0.002 0.000 0.248 294 V C 2.783 178.732 176.094 -0.242 0.000 1.053 294 V CA 2.067 64.182 62.300 -0.308 0.000 1.027 294 V CB -1.695 30.070 31.823 -0.097 0.000 0.646 294 V HN 0.550 nan 8.190 nan 0.000 0.447 295 G N -0.491 108.197 108.800 -0.186 0.000 2.418 295 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.217 295 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.217 295 G C 1.575 176.401 174.900 -0.122 0.000 1.158 295 G CA 0.884 45.912 45.100 -0.119 0.000 0.771 295 G HN 0.467 nan 8.290 nan 0.000 0.545 296 L N -1.004 120.119 121.223 -0.166 0.000 2.056 296 L HA -0.035 4.304 4.340 -0.002 0.000 0.207 296 L C 2.650 179.493 176.870 -0.044 0.000 1.078 296 L CA 1.080 55.867 54.840 -0.089 0.000 0.749 296 L CB -0.448 41.548 42.059 -0.105 0.000 0.901 296 L HN 0.452 nan 8.230 nan 0.000 0.433 297 W N 1.114 122.168 121.300 -0.410 0.000 2.363 297 W HA -0.217 4.442 4.660 -0.002 0.000 0.296 297 W C 2.383 178.758 176.519 -0.240 0.000 1.212 297 W CA 1.163 58.281 57.345 -0.379 0.000 1.260 297 W CB 0.112 29.076 29.460 -0.826 0.000 1.131 297 W HN 0.180 nan 8.180 nan 0.000 0.530 298 A N 1.169 123.841 122.820 -0.246 0.000 1.972 298 A HA -0.210 4.109 4.320 -0.002 0.000 0.219 298 A C 1.954 179.391 177.584 -0.245 0.000 1.169 298 A CA 1.621 53.495 52.037 -0.272 0.000 0.635 298 A CB -0.771 18.132 19.000 -0.163 0.000 0.810 298 A HN 0.377 nan 8.150 nan 0.000 0.446 299 R N -0.480 119.916 120.500 -0.175 0.000 2.073 299 R HA -0.057 4.282 4.340 -0.002 0.000 0.234 299 R C 1.989 178.176 176.300 -0.187 0.000 1.134 299 R CA 1.535 57.555 56.100 -0.134 0.000 0.952 299 R CB -0.563 29.696 30.300 -0.068 0.000 0.850 299 R HN 0.500 nan 8.270 nan 0.000 0.433 300 L N 0.724 121.796 121.223 -0.252 0.000 2.093 300 L HA -0.187 4.151 4.340 -0.002 0.000 0.208 300 L C 2.654 179.253 176.870 -0.451 0.000 1.085 300 L CA 1.018 55.664 54.840 -0.323 0.000 0.755 300 L CB -0.457 41.411 42.059 -0.319 0.000 0.904 300 L HN 0.224 nan 8.230 nan 0.000 0.435 301 Q N -0.328 119.111 119.800 -0.603 0.000 2.050 301 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 301 Q C 2.466 178.298 176.000 -0.279 0.000 0.980 301 Q CA 1.707 57.215 55.803 -0.492 0.000 0.840 301 Q CB -0.391 28.039 28.738 -0.513 0.000 0.898 301 Q HN 0.395 nan 8.270 nan 0.000 0.424 302 S N 0.801 116.367 115.700 -0.224 0.000 2.382 302 S HA -0.103 4.366 4.470 -0.002 0.000 0.228 302 S C 1.879 176.403 174.600 -0.126 0.000 1.027 302 S CA 0.971 59.084 58.200 -0.145 0.000 0.991 302 S CB -0.145 62.986 63.200 -0.114 0.000 0.823 302 S HN 0.501 nan 8.310 nan 0.000 0.469 303 A N 1.331 124.068 122.820 -0.138 0.000 2.121 303 A HA 0.039 4.357 4.320 -0.002 0.000 0.218 303 A C 1.327 178.848 177.584 -0.105 0.000 1.154 303 A CA 0.871 52.843 52.037 -0.107 0.000 0.679 303 A CB -0.110 18.827 19.000 -0.105 0.000 0.795 303 A HN 0.463 nan 8.150 nan 0.000 0.458 304 N N -0.415 118.206 118.700 -0.132 0.000 2.351 304 N HA 0.124 4.862 4.740 -0.002 0.000 0.254 304 N C -0.384 175.066 175.510 -0.099 0.000 1.241 304 N CA 0.468 53.451 53.050 -0.113 0.000 0.883 304 N CB 0.770 39.176 38.487 -0.134 0.000 1.202 304 N HN 0.165 nan 8.380 nan 0.000 0.512 305 S N 1.648 117.293 115.700 -0.092 0.000 3.533 305 S HA -0.192 4.276 4.470 -0.002 0.000 0.347 305 S C 0.248 174.801 174.600 -0.078 0.000 1.101 305 S CA 0.466 58.623 58.200 -0.073 0.000 1.009 305 S CB -1.217 61.953 63.200 -0.051 0.000 0.916 305 S HN 0.551 nan 8.310 nan 0.000 0.496 306 N N -1.494 117.137 118.700 -0.114 0.000 2.725 306 N HA -0.205 4.533 4.740 -0.002 0.000 0.249 306 N C 0.756 176.219 175.510 -0.079 0.000 1.103 306 N CA 1.255 54.235 53.050 -0.116 0.000 0.707 306 N CB -1.728 36.707 38.487 -0.087 0.000 1.043 306 N HN 0.988 nan 8.380 nan 0.000 0.553 307 S N -1.534 114.121 115.700 -0.074 0.000 2.540 307 S HA 0.246 4.714 4.470 -0.002 0.000 0.218 307 S C 0.572 175.168 174.600 -0.006 0.000 0.977 307 S CA -0.505 57.677 58.200 -0.031 0.000 0.918 307 S CB 0.392 63.578 63.200 -0.025 0.000 0.806 307 S HN 0.306 nan 8.310 nan 0.000 0.496 308 L N 2.622 123.827 121.223 -0.031 0.000 2.290 308 L HA 0.565 4.904 4.340 -0.002 0.000 0.284 308 L C 1.245 178.201 176.870 0.145 0.000 1.078 308 L CA -0.609 54.266 54.840 0.059 0.000 0.815 308 L CB 0.547 42.605 42.059 -0.002 0.000 1.162 308 L HN 0.306 nan 8.230 nan 0.000 0.435 309 G N 1.939 110.833 108.800 0.157 0.000 2.553 309 G HA2 0.120 4.079 3.960 -0.002 0.000 0.278 309 G HA3 0.120 4.079 3.960 -0.002 0.000 0.278 309 G C -0.584 174.462 174.900 0.244 0.000 1.349 309 G CA -0.551 44.655 45.100 0.176 0.000 1.037 309 G HN 0.444 nan 8.290 nan 0.000 0.508 310 F N 1.825 121.820 119.950 0.075 0.000 2.590 310 F HA 0.252 4.778 4.527 -0.002 0.000 0.389 310 F C -0.898 174.836 175.800 -0.110 0.000 1.049 310 F CA -2.039 55.983 58.000 0.036 0.000 1.199 310 F CB 1.097 40.105 39.000 0.014 0.000 1.058 310 F HN 0.122 nan 8.300 nan 0.000 0.556 311 P HA 0.155 nan 4.420 nan 0.000 0.262 311 P C 0.749 177.426 177.300 -1.039 0.000 1.304 311 P CA 0.672 63.265 63.100 -0.845 0.000 0.859 311 P CB 0.265 31.322 31.700 -1.072 0.000 1.310 312 A N 1.579 123.702 122.820 -1.160 0.000 1.865 312 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 312 A C 2.434 179.481 177.584 -0.895 0.000 1.191 312 A CA 2.178 53.743 52.037 -0.786 0.000 0.623 312 A CB -1.466 17.079 19.000 -0.757 0.000 0.826 312 A HN 0.234 nan 8.150 nan 0.000 0.444 313 A N -0.719 121.294 122.820 -1.345 0.000 1.908 313 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 313 A C 2.461 179.780 177.584 -0.443 0.000 1.181 313 A CA 2.234 53.765 52.037 -0.844 0.000 0.627 313 A CB -0.956 17.718 19.000 -0.542 0.000 0.818 313 A HN 0.465 nan 8.150 nan 0.000 0.445 314 S N -0.826 114.471 115.700 -0.672 0.000 2.368 314 S HA -0.095 4.374 4.470 -0.002 0.000 0.225 314 S C 1.607 175.779 174.600 -0.715 0.000 1.030 314 S CA 1.370 59.014 58.200 -0.926 0.000 0.999 314 S CB -0.509 61.589 63.200 -1.837 0.000 0.844 314 S HN 0.507 nan 8.310 nan 0.000 0.459 315 F N 0.679 120.352 119.950 -0.462 0.000 2.095 315 F HA -0.083 4.442 4.527 -0.002 0.000 0.298 315 F C 2.089 177.671 175.800 -0.362 0.000 1.104 315 F CA 0.675 58.519 58.000 -0.260 0.000 1.232 315 F CB -1.140 37.742 39.000 -0.196 0.000 0.987 315 F HN 0.216 nan 8.300 nan 0.000 0.475 316 Y N -0.845 119.466 120.300 0.018 0.000 2.200 316 Y HA -0.196 4.353 4.550 -0.003 0.000 0.290 316 Y C 2.854 178.717 175.900 -0.062 0.000 1.137 316 Y CA 1.646 59.820 58.100 0.123 0.000 1.163 316 Y CB -1.089 37.605 38.460 0.390 0.000 0.988 316 Y HN 0.034 nan 8.280 nan 0.000 0.518 317 S N -0.378 115.347 115.700 0.042 0.000 2.368 317 S HA -0.155 4.313 4.470 -0.002 0.000 0.224 317 S C 2.282 176.819 174.600 -0.106 0.000 1.029 317 S CA 1.047 59.239 58.200 -0.013 0.000 0.988 317 S CB -0.539 62.650 63.200 -0.018 0.000 0.838 317 S HN 0.412 nan 8.310 nan 0.000 0.462 318 A N 1.361 124.067 122.820 -0.190 0.000 1.873 318 A HA 0.088 4.407 4.320 -0.002 0.000 0.215 318 A C 2.132 179.463 177.584 -0.420 0.000 1.186 318 A CA 1.438 53.294 52.037 -0.302 0.000 0.616 318 A CB -0.762 17.982 19.000 -0.427 0.000 0.823 318 A HN 0.613 nan 8.150 nan 0.000 0.442 319 I N 0.710 120.939 120.570 -0.568 0.000 2.286 319 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 319 I C 2.858 178.505 176.117 -0.784 0.000 1.104 319 I CA 1.429 62.254 61.300 -0.793 0.000 1.397 319 I CB -0.280 36.957 38.000 -1.271 0.000 1.072 319 I HN 0.490 nan 8.210 nan 0.000 0.417 320 S N 0.517 115.746 115.700 -0.786 0.000 2.383 320 S HA -0.189 4.279 4.470 -0.002 0.000 0.229 320 S C 2.033 176.547 174.600 -0.143 0.000 1.030 320 S CA 1.447 59.442 58.200 -0.342 0.000 1.002 320 S CB -0.745 62.447 63.200 -0.013 0.000 0.829 320 S HN 0.553 nan 8.310 nan 0.000 0.467 321 S N 0.172 115.792 115.700 -0.134 0.000 2.528 321 S HA 0.158 4.627 4.470 -0.002 0.000 0.219 321 S C 0.473 175.045 174.600 -0.047 0.000 0.985 321 S CA 0.224 58.397 58.200 -0.046 0.000 0.914 321 S CB -0.226 62.977 63.200 0.006 0.000 0.776 321 S HN 0.463 nan 8.310 nan 0.000 0.526 322 T N 3.272 117.752 114.554 -0.124 0.000 3.428 322 T HA 0.354 4.703 4.350 -0.002 0.000 0.301 322 T C -2.539 172.068 174.700 -0.155 0.000 1.323 322 T CA -0.989 61.049 62.100 -0.103 0.000 1.647 322 T CB 1.632 70.439 68.868 -0.102 0.000 0.871 322 T HN 0.071 nan 8.240 nan 0.000 0.627 323 P HA -0.113 nan 4.420 nan 0.000 0.222 323 P C 1.718 178.953 177.300 -0.108 0.000 1.147 323 P CA 0.836 63.875 63.100 -0.103 0.000 0.790 323 P CB 0.003 31.681 31.700 -0.037 0.000 0.780 324 S N -0.561 115.084 115.700 -0.092 0.000 2.507 324 S HA -0.055 4.414 4.470 -0.002 0.000 0.235 324 S C 1.840 176.352 174.600 -0.147 0.000 0.988 324 S CA 0.569 58.710 58.200 -0.097 0.000 0.944 324 S CB -1.491 61.677 63.200 -0.053 0.000 0.762 324 S HN 0.136 nan 8.310 nan 0.000 0.526 325 L N 1.379 122.497 121.223 -0.175 0.000 2.395 325 L HA 0.187 4.525 4.340 -0.002 0.000 0.218 325 L C 0.797 177.523 176.870 -0.239 0.000 1.130 325 L CA 0.071 54.791 54.840 -0.199 0.000 0.826 325 L CB -0.439 41.472 42.059 -0.247 0.000 0.941 325 L HN 0.417 nan 8.230 nan 0.000 0.451 326 V N -5.319 114.441 119.914 -0.257 0.000 3.074 326 V HA 0.432 4.551 4.120 -0.002 0.000 0.314 326 V C -0.451 175.457 176.094 -0.310 0.000 1.117 326 V CA -0.946 61.193 62.300 -0.268 0.000 1.014 326 V CB 1.856 33.570 31.823 -0.181 0.000 1.057 326 V HN -0.022 nan 8.190 nan 0.000 0.438 327 H N 1.743 120.746 119.070 -0.112 0.000 2.761 327 H HA 0.381 4.936 4.556 -0.002 0.000 0.284 327 H C -0.927 174.387 175.328 -0.024 0.000 1.105 327 H CA -0.148 55.861 56.048 -0.065 0.000 1.352 327 H CB 1.168 30.890 29.762 -0.067 0.000 1.423 327 H HN 0.880 nan 8.280 nan 0.000 0.464 328 D N 3.978 124.437 120.400 0.099 0.000 2.352 328 D HA 0.049 4.688 4.640 -0.002 0.000 0.245 328 D C -0.169 176.166 176.300 0.059 0.000 1.224 328 D CA -0.299 53.737 54.000 0.059 0.000 0.879 328 D CB 0.582 41.417 40.800 0.058 0.000 1.057 328 D HN 0.128 nan 8.370 nan 0.000 0.491 329 V N 5.529 125.454 119.914 0.019 0.000 2.572 329 V HA 0.101 4.219 4.120 -0.002 0.000 0.291 329 V C 1.418 177.507 176.094 -0.009 0.000 1.039 329 V CA 0.343 62.652 62.300 0.016 0.000 1.055 329 V CB 1.209 33.023 31.823 -0.014 0.000 0.969 329 V HN 0.580 nan 8.190 nan 0.000 0.482 330 K N 1.678 122.084 120.400 0.010 0.000 2.474 330 K HA 0.240 4.558 4.320 -0.002 0.000 0.204 330 K C 0.221 176.822 176.600 0.001 0.000 1.220 330 K CA 0.047 56.336 56.287 0.002 0.000 0.966 330 K CB 0.919 33.427 32.500 0.014 0.000 1.049 330 K HN 0.584 nan 8.250 nan 0.000 0.554 331 S N 0.559 116.265 115.700 0.010 0.000 2.473 331 S HA 0.716 5.184 4.470 -0.002 0.000 0.307 331 S C -0.124 174.488 174.600 0.019 0.000 1.094 331 S CA -0.409 57.797 58.200 0.011 0.000 1.070 331 S CB 1.905 65.110 63.200 0.008 0.000 1.019 331 S HN 0.502 nan 8.310 nan 0.000 0.480 332 G N 2.559 111.367 108.800 0.012 0.000 2.408 332 G HA2 0.078 4.037 3.960 -0.002 0.000 0.682 332 G HA3 0.078 4.037 3.960 -0.002 0.000 0.682 332 G C -1.627 173.273 174.900 -0.001 0.000 1.303 332 G CA -0.809 44.300 45.100 0.014 0.000 0.966 332 G HN 0.779 nan 8.290 nan 0.000 0.560 333 N N -0.596 118.098 118.700 -0.010 0.000 2.416 333 N HA 0.413 5.152 4.740 -0.002 0.000 0.276 333 N C -0.326 175.150 175.510 -0.056 0.000 1.261 333 N CA -0.175 52.859 53.050 -0.028 0.000 0.790 333 N CB 1.823 40.291 38.487 -0.031 0.000 1.554 333 N HN 0.910 nan 8.380 nan 0.000 0.481 334 N N 0.371 119.018 118.700 -0.089 0.000 2.401 334 N HA 0.263 5.001 4.740 -0.002 0.000 0.264 334 N C 0.095 175.472 175.510 -0.222 0.000 1.238 334 N CA -0.392 52.570 53.050 -0.148 0.000 0.889 334 N CB 0.485 38.892 38.487 -0.133 0.000 1.196 334 N HN 0.582 nan 8.380 nan 0.000 0.511 335 G N -0.626 108.084 108.800 -0.151 0.000 3.264 335 G HA2 0.517 4.476 3.960 -0.002 0.000 0.168 335 G HA3 0.517 4.476 3.960 -0.002 0.000 0.168 335 G C -1.948 173.076 174.900 0.206 0.000 1.145 335 G CA -0.508 44.544 45.100 -0.080 0.000 0.855 335 G HN 0.199 nan 8.290 nan 0.000 0.629 336 Y N -1.599 118.836 120.300 0.225 0.000 2.558 336 Y HA 0.455 5.005 4.550 -0.001 0.000 0.333 336 Y C 0.517 176.564 175.900 0.245 0.000 1.125 336 Y CA 0.155 58.374 58.100 0.199 0.000 1.039 336 Y CB 1.760 40.344 38.460 0.207 0.000 1.331 336 Y HN 1.633 nan 8.280 nan 0.000 0.456 337 G N 2.031 110.464 108.800 -0.612 0.000 2.179 337 G HA2 0.083 4.041 3.960 -0.002 0.000 0.257 337 G HA3 0.083 4.041 3.960 -0.002 0.000 0.257 337 G C 1.051 175.844 174.900 -0.180 0.000 1.010 337 G CA 1.192 46.088 45.100 -0.340 0.000 0.736 337 G HN 2.226 nan 8.290 nan 0.000 0.513 338 G N -2.716 105.967 108.800 -0.196 0.000 2.195 338 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.246 338 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.246 338 G C 0.378 175.101 174.900 -0.294 0.000 0.984 338 G CA 0.728 45.669 45.100 -0.265 0.000 0.633 338 G HN 1.239 nan 8.290 nan 0.000 0.525 339 Y N 0.292 120.615 120.300 0.039 0.000 2.480 339 Y HA 0.573 5.122 4.550 -0.002 0.000 0.323 339 Y C 1.177 177.053 175.900 -0.039 0.000 1.267 339 Y CA 0.402 58.564 58.100 0.103 0.000 1.336 339 Y CB 1.477 40.108 38.460 0.284 0.000 1.361 339 Y HN 1.181 nan 8.280 nan 0.000 0.518 340 G N -0.517 108.241 108.800 -0.070 0.000 2.592 340 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.684 340 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.684 340 G C -1.945 172.618 174.900 -0.562 0.000 1.291 340 G CA -1.345 43.384 45.100 -0.618 0.000 0.891 340 G HN 0.447 nan 8.290 nan 0.000 0.544 341 Y N 0.807 120.895 120.300 -0.352 0.000 2.307 341 Y HA 0.539 5.087 4.550 -0.003 0.000 0.324 341 Y C 1.092 176.939 175.900 -0.089 0.000 1.238 341 Y CA -0.603 57.401 58.100 -0.161 0.000 1.280 341 Y CB 1.100 39.499 38.460 -0.102 0.000 1.248 341 Y HN 0.508 nan 8.280 nan 0.000 0.508 342 N N 0.819 119.606 118.700 0.145 0.000 2.405 342 N HA 0.553 5.291 4.740 -0.002 0.000 0.299 342 N C -0.561 174.973 175.510 0.040 0.000 1.075 342 N CA -0.591 52.495 53.050 0.060 0.000 0.884 342 N CB 1.890 40.404 38.487 0.045 0.000 1.194 342 N HN 0.752 nan 8.380 nan 0.000 0.491 343 A N 0.630 123.446 122.820 -0.006 0.000 2.386 343 A HA 0.687 5.006 4.320 -0.002 0.000 0.246 343 A C 0.727 178.296 177.584 -0.026 0.000 1.089 343 A CA 0.369 52.379 52.037 -0.046 0.000 0.790 343 A CB 0.079 19.050 19.000 -0.049 0.000 1.042 343 A HN 0.730 nan 8.150 nan 0.000 0.497 344 G N -1.232 107.541 108.800 -0.045 0.000 2.554 344 G HA2 0.498 4.457 3.960 -0.002 0.000 0.306 344 G HA3 0.498 4.457 3.960 -0.002 0.000 0.306 344 G C -0.673 174.217 174.900 -0.018 0.000 1.320 344 G CA -0.145 44.945 45.100 -0.017 0.000 0.800 344 G HN 0.787 nan 8.290 nan 0.000 0.481 345 T N 1.041 115.599 114.554 0.008 0.000 2.902 345 T HA 0.467 4.815 4.350 -0.002 0.000 0.301 345 T C 1.138 175.859 174.700 0.035 0.000 1.012 345 T CA 1.797 63.912 62.100 0.026 0.000 1.151 345 T CB 0.265 69.155 68.868 0.037 0.000 0.946 345 T HN 2.172 nan 8.240 nan 0.000 0.542 346 G N 2.739 111.581 108.800 0.069 0.000 2.562 346 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.250 346 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.250 346 G C -0.298 174.590 174.900 -0.021 0.000 1.269 346 G CA -0.178 45.006 45.100 0.139 0.000 0.919 346 G HN 0.919 nan 8.290 nan 0.000 0.574 347 W N 2.717 123.762 121.300 -0.425 0.000 2.223 347 W HA 0.457 5.116 4.660 -0.003 0.000 0.334 347 W C 0.547 176.759 176.519 -0.511 0.000 1.334 347 W CA 1.001 57.866 57.345 -0.799 0.000 1.246 347 W CB 0.333 28.946 29.460 -1.412 0.000 1.184 347 W HN 0.924 nan 8.180 nan 0.000 0.563 348 D N 2.363 122.148 120.400 -1.025 0.000 2.570 348 D HA 0.173 4.812 4.640 -0.002 0.000 0.244 348 D C -0.161 175.317 176.300 -1.370 0.000 1.178 348 D CA -0.673 52.847 54.000 -0.800 0.000 0.881 348 D CB 0.523 41.100 40.800 -0.372 0.000 1.453 348 D HN 0.338 nan 8.370 nan 0.000 0.447 349 Y N -0.615 119.289 120.300 -0.660 0.000 2.314 349 Y HA 0.107 4.656 4.550 -0.002 0.000 0.293 349 Y C -0.983 174.623 175.900 -0.489 0.000 1.129 349 Y CA 0.676 58.390 58.100 -0.642 0.000 1.201 349 Y CB -1.405 36.553 38.460 -0.837 0.000 0.999 349 Y HN 0.399 nan 8.280 nan 0.000 0.541 350 P HA -0.076 nan 4.420 nan 0.000 0.217 350 P C 1.148 178.315 177.300 -0.223 0.000 1.151 350 P CA 2.400 65.409 63.100 -0.152 0.000 0.828 350 P CB 0.097 31.744 31.700 -0.089 0.000 0.788 351 T N -6.823 107.500 114.554 -0.385 0.000 3.087 351 T HA 0.507 4.856 4.350 -0.002 0.000 0.283 351 T C 1.142 175.495 174.700 -0.579 0.000 0.956 351 T CA 0.300 62.179 62.100 -0.368 0.000 0.894 351 T CB -0.226 68.493 68.868 -0.249 0.000 1.160 351 T HN 0.230 nan 8.240 nan 0.000 0.532 352 G N 1.471 109.638 108.800 -1.054 0.000 2.583 352 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.292 352 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.292 352 G C 0.419 174.595 174.900 -1.207 0.000 1.203 352 G CA 0.287 44.452 45.100 -1.558 0.000 0.987 352 G HN 0.475 nan 8.290 nan 0.000 0.554 353 W N 2.256 123.219 121.300 -0.561 0.000 2.937 353 W HA 0.386 5.045 4.660 -0.002 0.000 0.245 353 W C 1.824 178.135 176.519 -0.346 0.000 1.306 353 W CA 1.326 58.452 57.345 -0.364 0.000 1.470 353 W CB -0.150 29.109 29.460 -0.336 0.000 1.132 353 W HN 1.702 nan 8.180 nan 0.000 0.675 354 G N 0.308 108.981 108.800 -0.213 0.000 2.545 354 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.216 354 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.216 354 G C -0.145 174.531 174.900 -0.373 0.000 1.314 354 G CA -0.453 44.518 45.100 -0.214 0.000 0.906 354 G HN 0.320 nan 8.290 nan 0.000 0.563 355 S N -0.589 114.910 115.700 -0.334 0.000 2.617 355 S HA 0.760 5.228 4.470 -0.002 0.000 0.283 355 S C 0.293 174.685 174.600 -0.348 0.000 1.189 355 S CA -0.727 57.081 58.200 -0.653 0.000 1.036 355 S CB 1.570 64.546 63.200 -0.374 0.000 1.014 355 S HN 0.934 nan 8.310 nan 0.000 0.522 356 L N 1.921 122.953 121.223 -0.318 0.000 2.371 356 L HA 0.356 4.695 4.340 -0.002 0.000 0.272 356 L C 0.328 177.252 176.870 0.089 0.000 1.124 356 L CA -0.508 54.310 54.840 -0.036 0.000 0.816 356 L CB 0.528 42.683 42.059 0.160 0.000 1.129 356 L HN 0.730 nan 8.230 nan 0.000 0.448 357 D N 3.358 123.717 120.400 -0.069 0.000 2.428 357 D HA 0.120 4.759 4.640 -0.002 0.000 0.221 357 D C 0.981 177.299 176.300 0.031 0.000 1.123 357 D CA -0.363 53.604 54.000 -0.054 0.000 0.869 357 D CB 1.028 41.675 40.800 -0.255 0.000 1.032 357 D HN 0.300 nan 8.370 nan 0.000 0.506 358 I N 3.046 123.687 120.570 0.118 0.000 2.202 358 I HA -0.211 3.957 4.170 -0.002 0.000 0.242 358 I C 2.297 178.450 176.117 0.059 0.000 1.091 358 I CA 0.822 62.189 61.300 0.111 0.000 1.368 358 I CB -1.250 36.836 38.000 0.144 0.000 1.058 358 I HN 0.428 nan 8.210 nan 0.000 0.410 359 A N 0.736 123.585 122.820 0.050 0.000 1.969 359 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 359 A C 2.339 179.935 177.584 0.019 0.000 1.169 359 A CA 1.337 53.391 52.037 0.029 0.000 0.635 359 A CB -0.408 18.609 19.000 0.029 0.000 0.810 359 A HN 0.363 nan 8.150 nan 0.000 0.445 360 K N -0.890 119.514 120.400 0.007 0.000 2.057 360 K HA -0.060 4.258 4.320 -0.002 0.000 0.206 360 K C 1.886 178.500 176.600 0.024 0.000 1.050 360 K CA 1.231 57.521 56.287 0.005 0.000 0.935 360 K CB -0.332 32.148 32.500 -0.033 0.000 0.715 360 K HN 0.383 nan 8.250 nan 0.000 0.439 361 L N 1.060 122.282 121.223 -0.001 0.000 2.046 361 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 361 L C 2.326 179.195 176.870 -0.002 0.000 1.077 361 L CA 1.690 56.519 54.840 -0.019 0.000 0.747 361 L CB -0.718 41.326 42.059 -0.025 0.000 0.896 361 L HN 0.039 nan 8.230 nan 0.000 0.432 362 S N -0.885 114.815 115.700 0.000 0.000 2.368 362 S HA -0.171 4.298 4.470 -0.002 0.000 0.225 362 S C 2.158 176.763 174.600 0.007 0.000 1.030 362 S CA 1.214 59.405 58.200 -0.015 0.000 0.999 362 S CB -0.448 62.743 63.200 -0.015 0.000 0.844 362 S HN 0.667 nan 8.310 nan 0.000 0.459 363 A N 0.063 122.900 122.820 0.028 0.000 1.902 363 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 363 A C 2.009 179.623 177.584 0.050 0.000 1.181 363 A CA 1.771 53.825 52.037 0.029 0.000 0.623 363 A CB -1.227 17.791 19.000 0.030 0.000 0.818 363 A HN 0.745 nan 8.150 nan 0.000 0.443 364 Y N 0.541 120.822 120.300 -0.031 0.000 2.128 364 Y HA -0.217 4.331 4.550 -0.002 0.000 0.284 364 Y C 2.015 177.918 175.900 0.005 0.000 1.154 364 Y CA 1.924 60.020 58.100 -0.008 0.000 1.149 364 Y CB -0.251 38.209 38.460 -0.000 0.000 0.976 364 Y HN 0.286 nan 8.280 nan 0.000 0.505 365 I N -0.245 120.415 120.570 0.150 0.000 2.226 365 I HA -0.307 3.862 4.170 -0.002 0.000 0.245 365 I C 2.681 178.798 176.117 -0.000 0.000 1.100 365 I CA 1.528 62.875 61.300 0.078 0.000 1.374 365 I CB -0.462 37.515 38.000 -0.039 0.000 1.057 365 I HN 0.137 nan 8.210 nan 0.000 0.413 366 R N 0.333 120.820 120.500 -0.022 0.000 2.105 366 R HA -0.204 4.135 4.340 -0.002 0.000 0.239 366 R C 2.496 178.761 176.300 -0.058 0.000 1.135 366 R CA 1.928 58.007 56.100 -0.036 0.000 0.967 366 R CB -0.167 30.114 30.300 -0.030 0.000 0.861 366 R HN 0.224 nan 8.270 nan 0.000 0.442 367 S N -0.407 115.234 115.700 -0.099 0.000 2.395 367 S HA 0.028 4.497 4.470 -0.002 0.000 0.225 367 S C 1.213 175.715 174.600 -0.165 0.000 1.027 367 S CA 0.868 58.987 58.200 -0.135 0.000 0.965 367 S CB 0.093 63.189 63.200 -0.173 0.000 0.812 367 S HN 0.445 nan 8.310 nan 0.000 0.482 368 N N 0.099 118.664 118.700 -0.225 0.000 2.210 368 N HA 0.253 4.992 4.740 -0.002 0.000 0.203 368 N C 0.837 176.316 175.510 -0.053 0.000 1.175 368 N CA 0.703 53.618 53.050 -0.224 0.000 0.894 368 N CB 1.042 39.203 38.487 -0.544 0.000 1.041 368 N HN 0.487 nan 8.380 nan 0.000 0.506 369 G N 1.241 110.052 108.800 0.018 0.000 2.855 369 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.352 369 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.352 369 G C -1.061 174.021 174.900 0.305 0.000 1.415 369 G CA -0.460 44.705 45.100 0.108 0.000 0.871 369 G HN 0.170 nan 8.290 nan 0.000 0.543 370 F N 0.000 119.969 119.950 0.032 0.000 2.286 370 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 370 F CA 0.000 58.023 58.000 0.039 0.000 1.383 370 F CB 0.000 39.047 39.000 0.078 0.000 1.145 370 F HN 0.000 nan 8.300 nan 0.000 0.574