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 3hpy_1_C DATA FIRST_RESID 2 DATA SEQUENCE AMTGVLRPGH AQVRVLNLEE GIHFYRNVLG LVETGRDDQG RVYFKCWDER DATA SEQUENCE DHSCYIIREA DTAGIDFFGF KVLDKATLEK LDADLQAYGL TTTRIPAGEM DATA SEQUENCE LETGERVRFE LPSGHLIELY AEKTCVGNGI SEVNPAPWNA QREHGIAPIQ DATA SEQUENCE LDHCLLYGPN IAEVQKIFTE VLGFYLVERV LSPDGDSDMG IWLSCSHKVH DATA SEQUENCE DIAFVEYPEK GKLHHCSFLL ESWEQVLRAG DIMSMNEVNV DIGPTRHGVT DATA SEQUENCE RGCTIYAWDP SGNRFETFMG GYHPYPDYEP LSWTYDNFAQ GLDYPQ 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 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.059 52.037 0.037 0.000 0.836 2 A CB 0.000 19.012 19.000 0.019 0.000 0.831 3 M N 2.623 122.239 119.600 0.027 0.000 2.080 3 M HA 0.460 4.940 4.480 -0.001 0.000 0.350 3 M C 0.291 176.586 176.300 -0.009 0.000 1.173 3 M CA 0.179 55.483 55.300 0.007 0.000 1.052 3 M CB 0.275 32.874 32.600 -0.000 0.000 1.577 3 M HN 1.055 nan 8.290 nan 0.000 0.455 4 T N -0.148 114.395 114.554 -0.018 0.000 2.858 4 T HA 0.893 5.242 4.350 -0.001 0.000 0.285 4 T C 0.648 175.326 174.700 -0.036 0.000 1.052 4 T CA 0.010 62.097 62.100 -0.022 0.000 1.009 4 T CB 1.810 70.669 68.868 -0.014 0.000 1.241 4 T HN 0.880 nan 8.240 nan 0.000 0.542 5 G N 0.323 109.105 108.800 -0.031 0.000 2.591 5 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.298 5 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.298 5 G C -0.088 174.785 174.900 -0.044 0.000 1.195 5 G CA 0.004 45.084 45.100 -0.033 0.000 0.989 5 G HN 1.580 nan 8.290 nan 0.000 0.551 6 V N 2.559 122.440 119.914 -0.055 0.000 2.439 6 V HA 0.340 4.460 4.120 -0.001 0.000 0.271 6 V C 1.747 177.785 176.094 -0.094 0.000 1.040 6 V CA 0.571 62.839 62.300 -0.053 0.000 1.002 6 V CB 0.853 32.658 31.823 -0.029 0.000 1.000 6 V HN 0.590 nan 8.190 nan 0.000 0.477 7 L N 4.848 126.042 121.223 -0.049 0.000 2.130 7 L HA 0.239 4.578 4.340 -0.001 0.000 0.200 7 L C 1.016 177.878 176.870 -0.012 0.000 1.075 7 L CA 0.903 55.713 54.840 -0.050 0.000 0.768 7 L CB -0.087 41.942 42.059 -0.050 0.000 0.933 7 L HN 0.769 nan 8.230 nan 0.000 0.451 8 R N -2.201 118.343 120.500 0.074 0.000 2.728 8 R HA 0.435 4.775 4.340 -0.001 0.000 0.274 8 R C -3.026 173.420 176.300 0.244 0.000 1.030 8 R CA -1.750 54.437 56.100 0.144 0.000 0.876 8 R CB 0.002 30.326 30.300 0.039 0.000 1.259 8 R HN -0.362 nan 8.270 nan 0.000 0.468 9 P HA 0.106 nan 4.420 nan 0.000 0.271 9 P C -0.059 177.090 177.300 -0.252 0.000 1.220 9 P CA 0.216 63.172 63.100 -0.239 0.000 0.768 9 P CB 1.166 32.827 31.700 -0.065 0.000 0.848 10 G N 2.201 110.765 108.800 -0.393 0.000 2.576 10 G HA2 0.065 4.025 3.960 -0.001 0.000 0.210 10 G HA3 0.065 4.025 3.960 -0.001 0.000 0.210 10 G C 0.070 174.909 174.900 -0.101 0.000 1.143 10 G CA 0.372 45.398 45.100 -0.123 0.000 0.819 10 G HN 0.741 nan 8.290 nan 0.000 0.534 11 H N -2.987 115.931 119.070 -0.252 0.000 3.024 11 H HA 0.621 5.177 4.556 -0.001 0.000 0.324 11 H C -1.729 173.388 175.328 -0.352 0.000 1.347 11 H CA -0.835 55.095 56.048 -0.196 0.000 1.182 11 H CB 1.308 31.032 29.762 -0.062 0.000 1.889 11 H HN 0.220 nan 8.280 nan 0.000 0.528 12 A N 2.299 125.097 122.820 -0.037 0.000 2.332 12 A HA 0.310 4.629 4.320 -0.001 0.000 0.300 12 A C -0.600 176.670 177.584 -0.523 0.000 1.153 12 A CA -0.685 51.289 52.037 -0.106 0.000 0.764 12 A CB 1.790 20.865 19.000 0.125 0.000 1.174 12 A HN 0.637 nan 8.150 nan 0.000 0.467 13 Q N 2.270 121.613 119.800 -0.761 0.000 2.377 13 Q HA 0.547 4.887 4.340 -0.001 0.000 0.249 13 Q C -1.242 174.360 176.000 -0.663 0.000 1.005 13 Q CA 0.045 55.269 55.803 -0.965 0.000 0.912 13 Q CB 0.844 28.495 28.738 -1.812 0.000 1.223 13 Q HN 0.503 nan 8.270 nan 0.000 0.459 14 V N 5.045 124.609 119.914 -0.584 0.000 2.628 14 V HA 0.595 4.714 4.120 -0.001 0.000 0.306 14 V C -0.439 175.518 176.094 -0.229 0.000 1.045 14 V CA -0.927 61.162 62.300 -0.352 0.000 0.905 14 V CB 1.912 33.544 31.823 -0.319 0.000 0.997 14 V HN 0.855 nan 8.190 nan 0.000 0.436 15 R N 2.888 123.320 120.500 -0.114 0.000 2.460 15 R HA 0.840 5.179 4.340 -0.001 0.000 0.303 15 R C -0.910 175.395 176.300 0.008 0.000 0.968 15 R CA -0.649 55.418 56.100 -0.055 0.000 0.889 15 R CB 1.590 31.863 30.300 -0.046 0.000 1.123 15 R HN 0.516 nan 8.270 nan 0.000 0.455 16 V N 0.832 120.766 119.914 0.033 0.000 2.815 16 V HA 0.352 4.472 4.120 -0.001 0.000 0.314 16 V C 1.097 177.213 176.094 0.036 0.000 1.064 16 V CA -1.150 61.187 62.300 0.061 0.000 0.952 16 V CB 1.620 33.514 31.823 0.118 0.000 1.020 16 V HN 0.817 nan 8.190 nan 0.000 0.439 17 L N 0.524 121.762 121.223 0.024 0.000 2.093 17 L HA 0.103 4.443 4.340 -0.001 0.000 0.208 17 L C 1.173 178.055 176.870 0.020 0.000 1.085 17 L CA 1.365 56.213 54.840 0.012 0.000 0.755 17 L CB -0.158 41.900 42.059 -0.003 0.000 0.904 17 L HN 0.855 nan 8.230 nan 0.000 0.435 18 N N 0.119 118.837 118.700 0.030 0.000 2.524 18 N HA 0.170 4.909 4.740 -0.001 0.000 0.261 18 N C 0.516 176.069 175.510 0.071 0.000 0.998 18 N CA -0.148 52.926 53.050 0.039 0.000 0.915 18 N CB 2.059 40.563 38.487 0.028 0.000 1.187 18 N HN 0.086 nan 8.380 nan 0.000 0.507 19 L N 2.581 123.849 121.223 0.075 0.000 2.012 19 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 19 L C 1.600 178.551 176.870 0.136 0.000 1.073 19 L CA 1.584 56.488 54.840 0.106 0.000 0.748 19 L CB 0.100 42.208 42.059 0.082 0.000 0.891 19 L HN 0.524 nan 8.230 nan 0.000 0.431 20 E N 0.154 120.418 120.200 0.106 0.000 2.049 20 E HA -0.289 4.060 4.350 -0.001 0.000 0.198 20 E C 1.919 178.609 176.600 0.150 0.000 1.007 20 E CA 1.921 58.391 56.400 0.115 0.000 0.809 20 E CB -0.200 29.543 29.700 0.072 0.000 0.749 20 E HN 0.671 nan 8.360 nan 0.000 0.450 21 E N -0.818 119.455 120.200 0.122 0.000 2.358 21 E HA -0.036 4.314 4.350 -0.001 0.000 0.195 21 E C 1.992 178.714 176.600 0.203 0.000 1.010 21 E CA 0.949 57.438 56.400 0.149 0.000 0.856 21 E CB -0.145 29.601 29.700 0.076 0.000 0.795 21 E HN 0.241 nan 8.360 nan 0.000 0.504 22 G N 1.789 110.709 108.800 0.199 0.000 2.408 22 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.215 22 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.215 22 G C 1.591 176.721 174.900 0.384 0.000 1.156 22 G CA 0.520 45.786 45.100 0.277 0.000 0.793 22 G HN 0.183 nan 8.290 nan 0.000 0.535 23 I N 0.189 120.977 120.570 0.363 0.000 2.142 23 I HA -0.192 3.978 4.170 -0.001 0.000 0.240 23 I C 2.536 178.861 176.117 0.347 0.000 1.078 23 I CA 1.692 63.263 61.300 0.451 0.000 1.343 23 I CB -0.425 37.779 38.000 0.339 0.000 1.046 23 I HN 0.259 nan 8.210 nan 0.000 0.405 24 H N 0.897 120.080 119.070 0.188 0.000 2.319 24 H HA -0.291 4.265 4.556 -0.001 0.000 0.299 24 H C 2.065 177.420 175.328 0.044 0.000 1.092 24 H CA 2.228 58.344 56.048 0.114 0.000 1.302 24 H CB -0.445 29.370 29.762 0.089 0.000 1.373 24 H HN 0.296 nan 8.280 nan 0.000 0.497 25 F N 0.046 119.895 119.950 -0.168 0.000 2.046 25 F HA -0.253 4.273 4.527 -0.001 0.000 0.297 25 F C 1.737 177.220 175.800 -0.528 0.000 1.123 25 F CA 1.646 59.412 58.000 -0.390 0.000 1.199 25 F CB -0.759 38.012 39.000 -0.382 0.000 0.972 25 F HN 0.178 nan 8.300 nan 0.000 0.474 26 Y N 0.059 120.152 120.300 -0.345 0.000 2.497 26 Y HA -0.075 4.475 4.550 -0.001 0.000 0.292 26 Y C 2.578 178.073 175.900 -0.675 0.000 1.137 26 Y CA 1.249 58.919 58.100 -0.718 0.000 1.285 26 Y CB -0.481 37.442 38.460 -0.895 0.000 0.991 26 Y HN 0.096 nan 8.280 nan 0.000 0.556 27 R N -0.291 120.068 120.500 -0.235 0.000 2.142 27 R HA 0.055 4.394 4.340 -0.001 0.000 0.204 27 R C 1.141 177.383 176.300 -0.096 0.000 1.059 27 R CA 0.948 57.053 56.100 0.008 0.000 1.055 27 R CB -0.005 30.473 30.300 0.296 0.000 0.976 27 R HN 0.389 nan 8.270 nan 0.000 0.483 28 N N -0.634 117.869 118.700 -0.328 0.000 2.388 28 N HA -0.008 4.731 4.740 -0.001 0.000 0.176 28 N C 1.343 176.476 175.510 -0.628 0.000 1.062 28 N CA 0.087 52.845 53.050 -0.486 0.000 0.895 28 N CB 0.795 38.998 38.487 -0.473 0.000 1.018 28 N HN -0.064 nan 8.380 nan 0.000 0.456 29 V N 0.446 119.924 119.914 -0.726 0.000 2.602 29 V HA 0.020 4.140 4.120 -0.001 0.000 0.235 29 V C 1.739 177.376 176.094 -0.762 0.000 1.087 29 V CA 0.527 62.376 62.300 -0.752 0.000 1.117 29 V CB -0.320 30.900 31.823 -1.005 0.000 0.820 29 V HN 0.142 nan 8.190 nan 0.000 0.490 30 L N 1.753 122.371 121.223 -1.009 0.000 2.291 30 L HA 0.261 4.601 4.340 -0.001 0.000 0.214 30 L C 1.530 178.094 176.870 -0.511 0.000 1.120 30 L CA 1.762 56.107 54.840 -0.825 0.000 0.799 30 L CB -0.773 40.661 42.059 -1.041 0.000 0.925 30 L HN 0.611 nan 8.230 nan 0.000 0.446 31 G N -0.743 107.804 108.800 -0.421 0.000 2.160 31 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.244 31 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.244 31 G C -0.047 174.853 174.900 -0.000 0.000 1.022 31 G CA 0.326 45.326 45.100 -0.166 0.000 0.741 31 G HN 0.245 nan 8.290 nan 0.000 0.508 32 L N -0.117 121.058 121.223 -0.080 0.000 2.418 32 L HA 0.574 4.914 4.340 -0.001 0.000 0.265 32 L C 0.942 177.972 176.870 0.267 0.000 1.143 32 L CA -0.651 54.225 54.840 0.059 0.000 0.809 32 L CB 1.623 43.626 42.059 -0.093 0.000 1.124 32 L HN 0.012 nan 8.230 nan 0.000 0.456 33 V N 1.935 122.026 119.914 0.296 0.000 2.364 33 V HA 0.200 4.320 4.120 -0.001 0.000 0.272 33 V C 0.386 176.623 176.094 0.239 0.000 1.036 33 V CA -0.806 61.637 62.300 0.239 0.000 0.880 33 V CB 0.916 32.839 31.823 0.167 0.000 0.991 33 V HN 0.740 nan 8.190 nan 0.000 0.460 34 E N 2.980 123.267 120.200 0.146 0.000 2.384 34 E HA 0.106 4.456 4.350 -0.001 0.000 0.266 34 E C 0.616 177.113 176.600 -0.173 0.000 1.012 34 E CA 0.277 56.545 56.400 -0.221 0.000 0.901 34 E CB 0.975 30.539 29.700 -0.226 0.000 0.967 34 E HN 0.751 nan 8.360 nan 0.000 0.435 35 T N 1.800 116.203 114.554 -0.251 0.000 3.087 35 T HA 0.400 4.749 4.350 -0.001 0.000 0.283 35 T C -0.257 174.350 174.700 -0.155 0.000 0.956 35 T CA 0.431 62.378 62.100 -0.256 0.000 0.894 35 T CB 0.290 68.851 68.868 -0.512 0.000 1.160 35 T HN 0.636 nan 8.240 nan 0.000 0.532 36 G N 0.973 109.731 108.800 -0.071 0.000 2.358 36 G HA2 0.469 4.428 3.960 -0.001 0.000 0.301 36 G HA3 0.469 4.428 3.960 -0.001 0.000 0.301 36 G C -2.087 172.893 174.900 0.133 0.000 1.539 36 G CA -1.051 44.064 45.100 0.025 0.000 0.893 36 G HN 0.296 nan 8.290 nan 0.000 0.636 37 R N 0.989 121.554 120.500 0.109 0.000 2.500 37 R HA 0.413 4.752 4.340 -0.001 0.000 0.299 37 R C -0.693 175.687 176.300 0.134 0.000 1.038 37 R CA -0.868 55.323 56.100 0.152 0.000 0.903 37 R CB 1.887 32.223 30.300 0.060 0.000 1.177 37 R HN 0.783 nan 8.270 nan 0.000 0.455 38 D N 0.952 121.484 120.400 0.220 0.000 2.376 38 D HA -0.062 4.577 4.640 -0.001 0.000 0.268 38 D C 0.646 176.994 176.300 0.079 0.000 1.252 38 D CA -0.362 53.719 54.000 0.136 0.000 1.041 38 D CB 0.561 41.475 40.800 0.191 0.000 1.109 38 D HN 0.500 nan 8.370 nan 0.000 0.552 39 D N -1.651 118.782 120.400 0.056 0.000 2.347 39 D HA -0.150 4.489 4.640 -0.001 0.000 0.213 39 D C 1.166 177.487 176.300 0.034 0.000 0.985 39 D CA 0.487 54.509 54.000 0.037 0.000 0.879 39 D CB -0.265 40.550 40.800 0.025 0.000 0.919 39 D HN 0.494 nan 8.370 nan 0.000 0.526 40 Q N -0.023 119.802 119.800 0.042 0.000 2.403 40 Q HA 0.214 4.553 4.340 -0.001 0.000 0.203 40 Q C 0.936 176.949 176.000 0.021 0.000 0.932 40 Q CA 0.458 56.278 55.803 0.029 0.000 0.945 40 Q CB 0.548 29.303 28.738 0.029 0.000 1.045 40 Q HN 0.477 nan 8.270 nan 0.000 0.511 41 G N 1.653 110.470 108.800 0.028 0.000 2.132 41 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.234 41 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.234 41 G C -0.260 174.642 174.900 0.004 0.000 0.989 41 G CA -0.271 44.842 45.100 0.021 0.000 0.676 41 G HN 0.208 nan 8.290 nan 0.000 0.522 42 R N -0.566 119.928 120.500 -0.011 0.000 2.368 42 R HA 0.671 5.011 4.340 -0.001 0.000 0.302 42 R C -0.186 176.059 176.300 -0.092 0.000 1.002 42 R CA -0.526 55.509 56.100 -0.108 0.000 0.929 42 R CB 2.543 32.704 30.300 -0.233 0.000 1.073 42 R HN 0.327 nan 8.270 nan 0.000 0.464 43 V N 4.517 124.350 119.914 -0.135 0.000 2.448 43 V HA 0.431 4.550 4.120 -0.001 0.000 0.295 43 V C -1.358 174.588 176.094 -0.245 0.000 1.025 43 V CA -0.670 61.564 62.300 -0.110 0.000 0.859 43 V CB 0.907 32.661 31.823 -0.114 0.000 0.988 43 V HN 0.587 nan 8.190 nan 0.000 0.431 44 Y N 6.479 126.623 120.300 -0.261 0.000 2.334 44 Y HA 0.715 5.264 4.550 -0.001 0.000 0.328 44 Y C -0.154 175.499 175.900 -0.412 0.000 1.130 44 Y CA -0.744 57.245 58.100 -0.186 0.000 1.163 44 Y CB 1.279 39.727 38.460 -0.021 0.000 1.207 44 Y HN 0.587 nan 8.280 nan 0.000 0.471 45 F N 1.072 121.113 119.950 0.152 0.000 2.620 45 F HA 0.692 5.218 4.527 -0.001 0.000 0.320 45 F C -0.502 175.366 175.800 0.113 0.000 1.069 45 F CA -1.258 56.807 58.000 0.109 0.000 0.953 45 F CB 2.424 41.496 39.000 0.120 0.000 1.322 45 F HN 0.351 nan 8.300 nan 0.000 0.479 46 K N -0.379 120.209 120.400 0.312 0.000 2.555 46 K HA 0.695 5.014 4.320 -0.001 0.000 0.279 46 K C -1.946 174.770 176.600 0.194 0.000 0.986 46 K CA -0.808 55.607 56.287 0.213 0.000 0.880 46 K CB 1.463 34.032 32.500 0.115 0.000 1.474 46 K HN 0.606 nan 8.250 nan 0.000 0.433 47 C N 2.461 121.849 119.300 0.147 0.000 2.601 47 C HA 0.179 4.639 4.460 -0.001 0.000 0.409 47 C C 1.959 176.978 174.990 0.048 0.000 1.293 47 C CA -0.581 58.494 59.018 0.095 0.000 2.101 47 C CB -0.436 27.320 27.740 0.026 0.000 2.639 47 C HN 1.064 nan 8.230 nan 0.000 0.592 48 W N 1.660 123.008 121.300 0.080 0.000 2.331 48 W HA -0.138 4.521 4.660 -0.001 0.000 0.291 48 W C 0.922 177.486 176.519 0.075 0.000 1.214 48 W CA 1.733 59.121 57.345 0.071 0.000 1.228 48 W CB -0.698 28.803 29.460 0.068 0.000 1.135 48 W HN 0.631 nan 8.180 nan 0.000 0.537 49 D N 0.757 120.567 120.400 -0.982 0.000 2.348 49 D HA 0.003 4.643 4.640 -0.001 0.000 0.211 49 D C 0.374 176.460 176.300 -0.356 0.000 0.998 49 D CA 0.379 53.816 54.000 -0.938 0.000 0.873 49 D CB 0.047 40.004 40.800 -1.404 0.000 0.925 49 D HN 0.294 nan 8.370 nan 0.000 0.524 50 E N -0.421 119.655 120.200 -0.207 0.000 2.376 50 E HA 0.249 4.598 4.350 -0.001 0.000 0.254 50 E C 1.138 177.725 176.600 -0.023 0.000 1.213 50 E CA -0.242 56.110 56.400 -0.080 0.000 0.945 50 E CB 1.103 30.793 29.700 -0.018 0.000 1.057 50 E HN 0.018 nan 8.360 nan 0.000 0.479 51 R N 0.255 120.761 120.500 0.010 0.000 2.316 51 R HA 0.099 4.438 4.340 -0.001 0.000 0.201 51 R C -0.330 176.008 176.300 0.063 0.000 0.888 51 R CA -0.066 56.055 56.100 0.035 0.000 1.041 51 R CB 0.391 30.709 30.300 0.031 0.000 1.115 51 R HN 0.444 nan 8.270 nan 0.000 0.559 52 D N 0.486 120.934 120.400 0.079 0.000 2.313 52 D HA -0.007 4.633 4.640 -0.001 0.000 0.247 52 D C 1.001 177.387 176.300 0.143 0.000 1.094 52 D CA 0.021 54.094 54.000 0.123 0.000 0.925 52 D CB 0.646 41.537 40.800 0.151 0.000 1.188 52 D HN 0.059 nan 8.370 nan 0.000 0.430 53 H N 0.998 120.105 119.070 0.062 0.000 2.325 53 H HA -0.193 4.362 4.556 -0.001 0.000 0.293 53 H C 0.005 175.383 175.328 0.084 0.000 1.106 53 H CA 1.693 57.766 56.048 0.041 0.000 1.247 53 H CB 0.445 30.197 29.762 -0.017 0.000 1.359 53 H HN 0.383 nan 8.280 nan 0.000 0.488 54 S N -2.173 113.648 115.700 0.201 0.000 2.570 54 S HA 0.385 4.855 4.470 -0.001 0.000 0.270 54 S C 0.347 175.098 174.600 0.252 0.000 1.149 54 S CA -0.334 57.996 58.200 0.217 0.000 0.837 54 S CB 1.580 65.025 63.200 0.409 0.000 1.124 54 S HN 0.486 nan 8.310 nan 0.000 0.465 55 C N -0.833 118.623 119.300 0.259 0.000 4.259 55 C HA 0.581 5.040 4.460 -0.001 0.000 0.404 55 C C -0.638 174.526 174.990 0.290 0.000 1.673 55 C CA -0.354 58.809 59.018 0.241 0.000 2.002 55 C CB -1.262 26.590 27.740 0.188 0.000 3.094 55 C HN 0.844 nan 8.230 nan 0.000 0.681 56 Y N 1.387 121.772 120.300 0.141 0.000 2.396 56 Y HA 0.761 5.310 4.550 -0.001 0.000 0.332 56 Y C -1.311 174.626 175.900 0.062 0.000 1.034 56 Y CA -0.993 57.148 58.100 0.067 0.000 1.057 56 Y CB 1.257 39.763 38.460 0.077 0.000 1.220 56 Y HN 0.234 nan 8.280 nan 0.000 0.440 57 I N 6.948 127.303 120.570 -0.358 0.000 2.499 57 I HA 0.489 4.658 4.170 -0.001 0.000 0.288 57 I C -0.712 175.150 176.117 -0.426 0.000 1.048 57 I CA -0.663 60.429 61.300 -0.346 0.000 1.062 57 I CB 1.767 39.410 38.000 -0.594 0.000 1.238 57 I HN 0.463 nan 8.210 nan 0.000 0.426 58 I N 2.314 122.774 120.570 -0.184 0.000 2.607 58 I HA 0.794 4.963 4.170 -0.001 0.000 0.305 58 I C -0.375 175.677 176.117 -0.108 0.000 0.995 58 I CA -0.798 60.423 61.300 -0.132 0.000 1.148 58 I CB 1.901 39.945 38.000 0.074 0.000 1.323 58 I HN 0.654 nan 8.210 nan 0.000 0.461 59 R N 3.551 123.997 120.500 -0.091 0.000 2.515 59 R HA 0.234 4.573 4.340 -0.001 0.000 0.291 59 R C -0.977 175.311 176.300 -0.020 0.000 1.046 59 R CA -0.539 55.523 56.100 -0.063 0.000 0.914 59 R CB 1.819 32.061 30.300 -0.096 0.000 1.191 59 R HN 0.884 nan 8.270 nan 0.000 0.435 60 E N 3.642 123.845 120.200 0.005 0.000 2.161 60 E HA 0.192 4.541 4.350 -0.001 0.000 0.263 60 E C -1.114 175.489 176.600 0.005 0.000 1.185 60 E CA 0.075 56.484 56.400 0.016 0.000 0.938 60 E CB 0.576 30.291 29.700 0.025 0.000 1.023 60 E HN 0.581 nan 8.360 nan 0.000 0.433 61 A N 3.860 126.681 122.820 0.002 0.000 2.346 61 A HA 0.192 4.512 4.320 -0.001 0.000 0.313 61 A C 0.609 178.194 177.584 0.002 0.000 1.140 61 A CA -0.644 51.393 52.037 -0.000 0.000 0.826 61 A CB 1.289 20.285 19.000 -0.007 0.000 1.332 61 A HN 0.714 nan 8.150 nan 0.000 0.457 62 D N -0.514 119.888 120.400 0.002 0.000 2.263 62 D HA -0.036 4.604 4.640 -0.001 0.000 0.208 62 D C 0.654 176.954 176.300 -0.001 0.000 0.971 62 D CA 1.991 55.992 54.000 0.001 0.000 0.867 62 D CB 0.289 41.090 40.800 0.002 0.000 0.929 62 D HN 0.538 nan 8.370 nan 0.000 0.492 63 T N -1.684 112.870 114.554 -0.000 0.000 2.838 63 T HA 0.693 5.043 4.350 -0.001 0.000 0.292 63 T C -1.254 173.446 174.700 0.001 0.000 1.113 63 T CA -0.316 61.783 62.100 -0.001 0.000 1.008 63 T CB 1.474 70.343 68.868 0.001 0.000 1.259 63 T HN -0.036 nan 8.240 nan 0.000 0.520 64 A N 0.278 123.099 122.820 0.001 0.000 2.256 64 A HA 0.992 5.311 4.320 -0.001 0.000 0.318 64 A C 0.780 178.371 177.584 0.011 0.000 1.103 64 A CA 0.289 52.331 52.037 0.010 0.000 0.860 64 A CB 0.260 19.268 19.000 0.014 0.000 1.182 64 A HN 1.967 nan 8.150 nan 0.000 0.501 65 G N -1.379 107.432 108.800 0.017 0.000 2.316 65 G HA2 0.287 4.247 3.960 -0.001 0.000 0.349 65 G HA3 0.287 4.247 3.960 -0.001 0.000 0.349 65 G C -1.032 173.862 174.900 -0.011 0.000 1.274 65 G CA -0.211 44.898 45.100 0.015 0.000 1.018 65 G HN 1.507 nan 8.290 nan 0.000 0.486 66 I N 0.548 121.114 120.570 -0.007 0.000 2.441 66 I HA 0.485 4.655 4.170 -0.001 0.000 0.295 66 I C 0.333 176.428 176.117 -0.038 0.000 0.994 66 I CA -1.086 60.183 61.300 -0.052 0.000 1.144 66 I CB 1.549 39.536 38.000 -0.022 0.000 1.314 66 I HN 0.582 nan 8.210 nan 0.000 0.445 67 D N 6.712 127.029 120.400 -0.138 0.000 2.144 67 D HA 0.084 4.723 4.640 -0.001 0.000 0.207 67 D C -0.359 176.024 176.300 0.138 0.000 0.970 67 D CA 1.694 55.676 54.000 -0.031 0.000 0.853 67 D CB 0.197 40.937 40.800 -0.100 0.000 1.007 67 D HN 0.430 nan 8.370 nan 0.000 0.469 68 F N -2.172 117.790 119.950 0.020 0.000 2.741 68 F HA 0.548 5.074 4.527 -0.001 0.000 0.311 68 F C -1.709 174.182 175.800 0.152 0.000 1.149 68 F CA -1.734 56.310 58.000 0.073 0.000 0.930 68 F CB 1.143 40.161 39.000 0.030 0.000 1.312 68 F HN -0.246 nan 8.300 nan 0.000 0.450 69 F N 1.230 121.327 119.950 0.244 0.000 2.536 69 F HA 0.797 5.323 4.527 -0.001 0.000 0.322 69 F C -0.111 175.780 175.800 0.150 0.000 1.144 69 F CA -0.598 57.464 58.000 0.103 0.000 0.924 69 F CB 1.719 40.686 39.000 -0.054 0.000 1.181 69 F HN 0.930 nan 8.300 nan 0.000 0.438 70 G N 4.224 112.872 108.800 -0.254 0.000 2.441 70 G HA2 0.607 4.567 3.960 -0.001 0.000 0.334 70 G HA3 0.607 4.567 3.960 -0.001 0.000 0.334 70 G C -2.027 172.493 174.900 -0.634 0.000 1.161 70 G CA -0.499 44.448 45.100 -0.256 0.000 0.935 70 G HN 0.470 nan 8.290 nan 0.000 0.488 71 F N -0.026 119.862 119.950 -0.103 0.000 2.518 71 F HA 0.443 4.970 4.527 -0.000 0.000 0.323 71 F C 0.467 176.037 175.800 -0.383 0.000 1.129 71 F CA -0.837 57.082 58.000 -0.136 0.000 0.920 71 F CB 2.684 41.727 39.000 0.072 0.000 1.160 71 F HN 0.325 nan 8.300 nan 0.000 0.440 72 K N 3.277 123.437 120.400 -0.400 0.000 2.218 72 K HA 0.619 4.938 4.320 -0.001 0.000 0.276 72 K C -0.633 175.786 176.600 -0.302 0.000 1.022 72 K CA -0.503 55.309 56.287 -0.791 0.000 0.946 72 K CB 0.986 33.096 32.500 -0.651 0.000 1.000 72 K HN 0.569 nan 8.250 nan 0.000 0.468 73 V N 1.960 121.714 119.914 -0.268 0.000 3.177 73 V HA 0.284 4.403 4.120 -0.001 0.000 0.319 73 V C 1.097 177.134 176.094 -0.094 0.000 1.125 73 V CA -0.910 61.321 62.300 -0.115 0.000 1.029 73 V CB 1.260 33.045 31.823 -0.062 0.000 1.119 73 V HN 0.884 nan 8.190 nan 0.000 0.452 74 L N 1.330 122.519 121.223 -0.055 0.000 1.971 74 L HA 0.057 4.396 4.340 -0.001 0.000 0.215 74 L C 0.719 177.571 176.870 -0.029 0.000 1.072 74 L CA 2.849 57.666 54.840 -0.038 0.000 0.758 74 L CB -0.797 41.247 42.059 -0.025 0.000 0.889 74 L HN 1.211 nan 8.230 nan 0.000 0.433 75 D N -5.240 115.147 120.400 -0.021 0.000 2.692 75 D HA 0.187 4.826 4.640 -0.001 0.000 0.303 75 D C 0.391 176.691 176.300 0.001 0.000 1.278 75 D CA -0.628 53.368 54.000 -0.007 0.000 0.852 75 D CB 0.465 41.265 40.800 -0.001 0.000 1.375 75 D HN -0.188 nan 8.370 nan 0.000 0.453 76 K N -0.298 120.109 120.400 0.011 0.000 2.103 76 K HA -0.090 4.230 4.320 -0.001 0.000 0.207 76 K C 1.962 178.569 176.600 0.013 0.000 1.048 76 K CA 1.695 57.993 56.287 0.018 0.000 0.930 76 K CB -0.392 32.120 32.500 0.021 0.000 0.716 76 K HN 0.447 nan 8.250 nan 0.000 0.444 77 A N 0.969 123.793 122.820 0.008 0.000 1.902 77 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 77 A C 2.203 179.788 177.584 0.002 0.000 1.181 77 A CA 2.101 54.141 52.037 0.005 0.000 0.623 77 A CB -0.948 18.054 19.000 0.003 0.000 0.818 77 A HN 0.283 nan 8.150 nan 0.000 0.443 78 T N 0.011 114.565 114.554 -0.001 0.000 2.777 78 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 78 T C 1.822 176.522 174.700 -0.001 0.000 1.040 78 T CA 1.340 63.437 62.100 -0.005 0.000 1.141 78 T CB -0.381 68.480 68.868 -0.012 0.000 0.868 78 T HN 0.278 nan 8.240 nan 0.000 0.444 79 L N 1.756 122.983 121.223 0.006 0.000 1.971 79 L HA -0.133 4.206 4.340 -0.001 0.000 0.215 79 L C 2.444 179.326 176.870 0.020 0.000 1.072 79 L CA 1.878 56.730 54.840 0.020 0.000 0.758 79 L CB -0.664 41.415 42.059 0.033 0.000 0.889 79 L HN 0.092 nan 8.230 nan 0.000 0.433 80 E N -0.194 120.016 120.200 0.017 0.000 2.058 80 E HA -0.262 4.087 4.350 -0.001 0.000 0.194 80 E C 2.197 178.800 176.600 0.004 0.000 0.997 80 E CA 1.089 57.497 56.400 0.013 0.000 0.801 80 E CB -0.491 29.216 29.700 0.011 0.000 0.746 80 E HN 0.422 nan 8.360 nan 0.000 0.450 81 K N 1.002 121.402 120.400 -0.000 0.000 2.044 81 K HA -0.138 4.181 4.320 -0.001 0.000 0.210 81 K C 2.344 178.933 176.600 -0.017 0.000 1.049 81 K CA 1.036 57.319 56.287 -0.007 0.000 0.927 81 K CB -0.410 32.085 32.500 -0.007 0.000 0.713 81 K HN 0.149 nan 8.250 nan 0.000 0.443 82 L N 0.678 121.890 121.223 -0.018 0.000 2.093 82 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 82 L C 2.426 179.266 176.870 -0.051 0.000 1.085 82 L CA 1.310 56.127 54.840 -0.039 0.000 0.755 82 L CB -0.529 41.515 42.059 -0.026 0.000 0.904 82 L HN 0.212 nan 8.230 nan 0.000 0.435 83 D N 0.457 120.846 120.400 -0.017 0.000 2.116 83 D HA -0.220 4.420 4.640 -0.001 0.000 0.193 83 D C 2.152 178.434 176.300 -0.031 0.000 0.998 83 D CA 1.663 55.656 54.000 -0.013 0.000 0.836 83 D CB 0.124 40.935 40.800 0.018 0.000 0.951 83 D HN 0.244 nan 8.370 nan 0.000 0.449 84 A N 0.506 123.314 122.820 -0.020 0.000 1.902 84 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 84 A C 1.931 179.500 177.584 -0.025 0.000 1.181 84 A CA 1.968 53.995 52.037 -0.017 0.000 0.623 84 A CB -0.552 18.443 19.000 -0.009 0.000 0.818 84 A HN 0.239 nan 8.150 nan 0.000 0.443 85 D N -0.091 120.285 120.400 -0.040 0.000 2.219 85 D HA -0.067 4.573 4.640 -0.001 0.000 0.205 85 D C 1.893 178.156 176.300 -0.061 0.000 0.970 85 D CA 0.805 54.780 54.000 -0.042 0.000 0.851 85 D CB -0.234 40.529 40.800 -0.062 0.000 0.943 85 D HN 0.468 nan 8.370 nan 0.000 0.488 86 L N 0.512 121.660 121.223 -0.125 0.000 2.109 86 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 86 L C 2.519 179.346 176.870 -0.070 0.000 1.086 86 L CA 0.986 55.707 54.840 -0.198 0.000 0.760 86 L CB -0.234 41.612 42.059 -0.355 0.000 0.910 86 L HN -0.041 nan 8.230 nan 0.000 0.437 87 Q N -0.332 119.443 119.800 -0.043 0.000 2.083 87 Q HA -0.109 4.230 4.340 -0.001 0.000 0.198 87 Q C 2.442 178.445 176.000 0.005 0.000 0.969 87 Q CA 1.306 57.101 55.803 -0.013 0.000 0.838 87 Q CB -0.236 28.497 28.738 -0.009 0.000 0.900 87 Q HN 0.521 nan 8.270 nan 0.000 0.436 88 A N 0.381 123.209 122.820 0.012 0.000 1.972 88 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 88 A C 1.833 179.435 177.584 0.031 0.000 1.169 88 A CA 1.167 53.213 52.037 0.016 0.000 0.635 88 A CB -0.706 18.306 19.000 0.020 0.000 0.810 88 A HN 0.467 nan 8.150 nan 0.000 0.446 89 Y N -0.321 119.933 120.300 -0.077 0.000 2.373 89 Y HA 0.189 4.738 4.550 -0.001 0.000 0.293 89 Y C 1.738 177.596 175.900 -0.070 0.000 1.129 89 Y CA 1.287 59.338 58.100 -0.081 0.000 1.226 89 Y CB 0.051 38.439 38.460 -0.119 0.000 1.000 89 Y HN 0.469 nan 8.280 nan 0.000 0.549 90 G N -0.572 108.224 108.800 -0.008 0.000 2.205 90 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.180 90 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.180 90 G C -0.186 174.716 174.900 0.003 0.000 1.004 90 G CA -0.027 45.042 45.100 -0.051 0.000 0.670 90 G HN 0.202 nan 8.290 nan 0.000 0.496 91 L N 2.037 123.283 121.223 0.037 0.000 2.350 91 L HA 0.524 4.864 4.340 -0.001 0.000 0.275 91 L C 0.603 177.483 176.870 0.016 0.000 1.099 91 L CA -0.448 54.405 54.840 0.022 0.000 0.808 91 L CB 1.321 43.342 42.059 -0.065 0.000 1.149 91 L HN 0.083 nan 8.230 nan 0.000 0.442 92 T N 0.808 115.393 114.554 0.051 0.000 2.817 92 T HA 0.375 4.724 4.350 -0.001 0.000 0.293 92 T C 0.235 174.992 174.700 0.095 0.000 0.964 92 T CA -0.580 61.554 62.100 0.056 0.000 1.085 92 T CB 0.976 69.878 68.868 0.056 0.000 0.921 92 T HN 0.723 nan 8.240 nan 0.000 0.502 93 T N 0.055 114.656 114.554 0.077 0.000 2.912 93 T HA 0.678 5.027 4.350 -0.001 0.000 0.288 93 T C -0.433 174.317 174.700 0.084 0.000 1.030 93 T CA -0.829 61.339 62.100 0.113 0.000 1.020 93 T CB 1.512 70.433 68.868 0.089 0.000 1.056 93 T HN 0.387 nan 8.240 nan 0.000 0.480 94 T N 2.047 116.654 114.554 0.089 0.000 2.812 94 T HA 0.539 4.889 4.350 -0.001 0.000 0.282 94 T C -0.359 174.365 174.700 0.040 0.000 0.990 94 T CA -0.782 61.347 62.100 0.049 0.000 0.960 94 T CB 1.350 70.236 68.868 0.030 0.000 0.948 94 T HN 0.680 nan 8.240 nan 0.000 0.438 95 R N 3.251 123.768 120.500 0.028 0.000 2.287 95 R HA 0.435 4.775 4.340 -0.001 0.000 0.327 95 R C -0.924 175.380 176.300 0.006 0.000 1.109 95 R CA -0.654 55.461 56.100 0.025 0.000 1.013 95 R CB -0.883 29.433 30.300 0.027 0.000 1.126 95 R HN 0.466 nan 8.270 nan 0.000 0.503 96 I N 7.660 128.224 120.570 -0.009 0.000 2.533 96 I HA 0.185 4.354 4.170 -0.001 0.000 0.284 96 I C -1.636 174.473 176.117 -0.013 0.000 1.109 96 I CA -1.956 59.326 61.300 -0.031 0.000 1.412 96 I CB 0.643 38.597 38.000 -0.078 0.000 1.396 96 I HN 0.569 nan 8.210 nan 0.000 0.543 97 P HA 0.091 nan 4.420 nan 0.000 0.269 97 P C -0.723 176.572 177.300 -0.008 0.000 1.215 97 P CA -0.459 62.638 63.100 -0.005 0.000 0.780 97 P CB 0.592 32.289 31.700 -0.006 0.000 0.898 98 A N 1.669 124.487 122.820 -0.002 0.000 2.477 98 A HA 0.454 4.773 4.320 -0.001 0.000 0.246 98 A C 1.455 179.028 177.584 -0.019 0.000 1.078 98 A CA 0.775 52.808 52.037 -0.007 0.000 0.770 98 A CB -1.254 17.746 19.000 -0.000 0.000 1.011 98 A HN 0.868 nan 8.150 nan 0.000 0.494 99 G N 0.810 109.591 108.800 -0.032 0.000 2.254 99 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.225 99 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.225 99 G C 1.085 175.968 174.900 -0.028 0.000 1.003 99 G CA 0.693 45.769 45.100 -0.041 0.000 0.622 99 G HN 0.747 nan 8.290 nan 0.000 0.507 100 E N 0.262 120.452 120.200 -0.017 0.000 2.130 100 E HA -0.043 4.306 4.350 -0.001 0.000 0.196 100 E C 1.192 177.808 176.600 0.027 0.000 0.998 100 E CA 0.954 57.353 56.400 -0.003 0.000 0.806 100 E CB -0.085 29.604 29.700 -0.018 0.000 0.738 100 E HN 0.602 nan 8.360 nan 0.000 0.459 101 M N 0.777 120.391 119.600 0.024 0.000 2.336 101 M HA 0.229 4.709 4.480 -0.001 0.000 0.342 101 M C -0.299 175.978 176.300 -0.037 0.000 1.128 101 M CA -0.691 54.670 55.300 0.102 0.000 1.016 101 M CB 1.912 34.575 32.600 0.105 0.000 1.665 101 M HN -0.067 nan 8.290 nan 0.000 0.445 102 L N 4.203 125.327 121.223 -0.166 0.000 2.559 102 L HA -0.086 4.253 4.340 -0.001 0.000 0.282 102 L C 0.699 177.205 176.870 -0.607 0.000 1.232 102 L CA 0.415 54.951 54.840 -0.508 0.000 0.885 102 L CB 0.275 41.757 42.059 -0.961 0.000 1.131 102 L HN 0.780 nan 8.230 nan 0.000 0.498 103 E N 0.419 120.319 120.200 -0.500 0.000 2.885 103 E HA -0.216 4.133 4.350 -0.001 0.000 0.267 103 E C -0.090 176.356 176.600 -0.257 0.000 1.100 103 E CA 1.224 57.363 56.400 -0.434 0.000 0.779 103 E CB -1.887 27.357 29.700 -0.760 0.000 1.383 103 E HN 0.707 nan 8.360 nan 0.000 0.443 104 T N -0.342 114.098 114.554 -0.191 0.000 2.888 104 T HA 0.616 4.965 4.350 -0.001 0.000 0.284 104 T C 0.717 175.385 174.700 -0.054 0.000 1.017 104 T CA -0.180 61.855 62.100 -0.109 0.000 1.022 104 T CB 2.171 70.971 68.868 -0.114 0.000 1.013 104 T HN 0.209 nan 8.240 nan 0.000 0.465 105 G N 0.773 109.572 108.800 -0.001 0.000 2.557 105 G HA2 0.509 4.469 3.960 -0.001 0.000 0.292 105 G HA3 0.509 4.469 3.960 -0.001 0.000 0.292 105 G C -0.229 174.694 174.900 0.038 0.000 1.237 105 G CA -0.865 44.254 45.100 0.033 0.000 0.978 105 G HN 0.861 nan 8.290 nan 0.000 0.498 106 E N -0.970 119.257 120.200 0.044 0.000 2.398 106 E HA 0.398 4.748 4.350 -0.001 0.000 0.263 106 E C -0.484 176.166 176.600 0.084 0.000 1.046 106 E CA -0.048 56.377 56.400 0.042 0.000 0.908 106 E CB 0.549 30.270 29.700 0.034 0.000 0.963 106 E HN 0.469 nan 8.360 nan 0.000 0.431 107 R N 1.151 121.693 120.500 0.070 0.000 2.795 107 R HA 0.509 4.848 4.340 -0.001 0.000 0.275 107 R C -1.315 175.035 176.300 0.083 0.000 0.981 107 R CA -1.071 55.098 56.100 0.116 0.000 0.917 107 R CB 1.703 32.077 30.300 0.122 0.000 1.202 107 R HN 0.331 nan 8.270 nan 0.000 0.469 108 V N 1.874 121.861 119.914 0.121 0.000 2.383 108 V HA 0.447 4.567 4.120 -0.001 0.000 0.275 108 V C 0.122 176.309 176.094 0.155 0.000 1.036 108 V CA -0.531 61.846 62.300 0.129 0.000 0.889 108 V CB 0.966 32.879 31.823 0.150 0.000 0.985 108 V HN 0.595 nan 8.190 nan 0.000 0.459 109 R N 4.665 125.231 120.500 0.110 0.000 2.562 109 R HA 0.754 5.094 4.340 -0.001 0.000 0.298 109 R C -1.397 174.997 176.300 0.157 0.000 0.961 109 R CA -0.460 55.667 56.100 0.045 0.000 0.881 109 R CB 1.771 32.025 30.300 -0.077 0.000 1.159 109 R HN 0.689 nan 8.270 nan 0.000 0.450 110 F N -0.477 119.506 119.950 0.056 0.000 2.685 110 F HA 0.527 5.054 4.527 -0.001 0.000 0.315 110 F C -1.225 174.626 175.800 0.085 0.000 1.126 110 F CA -1.153 56.878 58.000 0.053 0.000 0.950 110 F CB 1.378 40.398 39.000 0.033 0.000 1.360 110 F HN 0.416 nan 8.300 nan 0.000 0.469 111 E N 1.869 122.237 120.200 0.279 0.000 2.183 111 E HA 0.547 4.896 4.350 -0.001 0.000 0.271 111 E C -1.435 175.346 176.600 0.302 0.000 0.919 111 E CA -0.756 55.754 56.400 0.184 0.000 0.781 111 E CB 1.740 31.517 29.700 0.130 0.000 1.140 111 E HN 0.757 nan 8.360 nan 0.000 0.402 112 L N 4.868 126.245 121.223 0.257 0.000 2.431 112 L HA 0.292 4.632 4.340 -0.001 0.000 0.260 112 L C -1.655 175.316 176.870 0.169 0.000 1.098 112 L CA -1.959 53.041 54.840 0.265 0.000 0.800 112 L CB 0.810 43.044 42.059 0.293 0.000 1.210 112 L HN 0.530 nan 8.230 nan 0.000 0.465 113 P HA -0.137 nan 4.420 nan 0.000 0.219 113 P C 1.209 178.554 177.300 0.075 0.000 1.146 113 P CA 0.976 64.123 63.100 0.078 0.000 0.808 113 P CB 0.174 31.905 31.700 0.052 0.000 0.779 114 S N -2.237 113.533 115.700 0.117 0.000 2.607 114 S HA 0.202 4.671 4.470 -0.001 0.000 0.224 114 S C 1.752 176.366 174.600 0.023 0.000 0.969 114 S CA 0.616 58.919 58.200 0.172 0.000 0.927 114 S CB -1.148 62.287 63.200 0.392 0.000 0.772 114 S HN 0.290 nan 8.310 nan 0.000 0.533 115 G N 0.658 109.465 108.800 0.012 0.000 2.217 115 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.246 115 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.246 115 G C -0.149 174.669 174.900 -0.136 0.000 0.990 115 G CA 0.152 45.196 45.100 -0.093 0.000 0.627 115 G HN 0.728 nan 8.290 nan 0.000 0.522 116 H N 0.318 119.482 119.070 0.155 0.000 2.610 116 H HA 0.617 5.172 4.556 -0.001 0.000 0.336 116 H C 0.854 176.256 175.328 0.123 0.000 1.087 116 H CA -0.303 55.840 56.048 0.158 0.000 1.405 116 H CB 0.837 30.731 29.762 0.220 0.000 1.460 116 H HN 0.264 nan 8.280 nan 0.000 0.538 117 L N 4.171 125.520 121.223 0.210 0.000 2.290 117 L HA 0.267 4.606 4.340 -0.001 0.000 0.284 117 L C -0.289 176.632 176.870 0.085 0.000 1.078 117 L CA -0.414 54.485 54.840 0.098 0.000 0.815 117 L CB 0.480 42.615 42.059 0.128 0.000 1.162 117 L HN 0.450 nan 8.230 nan 0.000 0.435 118 I N 2.471 122.902 120.570 -0.233 0.000 2.562 118 I HA 0.456 4.625 4.170 -0.001 0.000 0.301 118 I C -0.057 175.910 176.117 -0.250 0.000 1.003 118 I CA -0.485 60.683 61.300 -0.220 0.000 1.127 118 I CB 1.989 39.673 38.000 -0.526 0.000 1.304 118 I HN 0.676 nan 8.210 nan 0.000 0.446 119 E N 3.606 123.845 120.200 0.065 0.000 2.288 119 E HA 0.647 4.996 4.350 -0.001 0.000 0.268 119 E C -1.632 175.121 176.600 0.254 0.000 0.885 119 E CA -0.848 55.626 56.400 0.124 0.000 0.767 119 E CB 2.965 32.770 29.700 0.175 0.000 1.220 119 E HN 0.178 nan 8.360 nan 0.000 0.427 120 L N 3.099 124.476 121.223 0.256 0.000 2.409 120 L HA 0.443 4.782 4.340 -0.001 0.000 0.272 120 L C -1.356 175.661 176.870 0.246 0.000 0.980 120 L CA -0.725 54.259 54.840 0.240 0.000 0.826 120 L CB 1.029 43.218 42.059 0.216 0.000 1.268 120 L HN 0.473 nan 8.230 nan 0.000 0.407 121 Y N 1.251 121.579 120.300 0.047 0.000 2.588 121 Y HA 0.832 5.382 4.550 -0.000 0.000 0.343 121 Y C -0.085 175.831 175.900 0.027 0.000 1.065 121 Y CA -0.906 57.213 58.100 0.032 0.000 1.038 121 Y CB 1.615 40.089 38.460 0.023 0.000 1.297 121 Y HN 0.420 nan 8.280 nan 0.000 0.467 122 A N 0.440 123.316 122.820 0.093 0.000 2.358 122 A HA 0.375 4.695 4.320 -0.001 0.000 0.223 122 A C -0.112 177.533 177.584 0.101 0.000 1.218 122 A CA -0.033 52.003 52.037 -0.001 0.000 0.942 122 A CB 0.010 19.019 19.000 0.016 0.000 1.005 122 A HN 0.759 nan 8.150 nan 0.000 0.514 123 E N -0.134 120.221 120.200 0.259 0.000 2.238 123 E HA 0.599 4.949 4.350 -0.001 0.000 0.267 123 E C -1.039 175.725 176.600 0.272 0.000 0.887 123 E CA -0.642 55.885 56.400 0.211 0.000 0.769 123 E CB 2.032 31.801 29.700 0.115 0.000 1.187 123 E HN 0.234 nan 8.360 nan 0.000 0.416 124 K N 1.768 122.280 120.400 0.186 0.000 2.578 124 K HA 0.116 4.435 4.320 -0.001 0.000 0.263 124 K C -1.364 175.296 176.600 0.101 0.000 0.973 124 K CA -0.334 56.033 56.287 0.135 0.000 0.909 124 K CB 1.399 34.045 32.500 0.243 0.000 1.326 124 K HN 0.487 nan 8.250 nan 0.000 0.440 125 T N 2.515 117.093 114.554 0.040 0.000 2.891 125 T HA -0.095 4.254 4.350 -0.001 0.000 0.296 125 T C 0.180 174.934 174.700 0.091 0.000 1.025 125 T CA 0.224 62.350 62.100 0.043 0.000 1.149 125 T CB -0.027 68.837 68.868 -0.007 0.000 1.007 125 T HN 0.577 nan 8.240 nan 0.000 0.528 126 C N 5.418 124.761 119.300 0.072 0.000 2.281 126 C HA 0.454 4.913 4.460 -0.001 0.000 0.336 126 C C 1.437 176.469 174.990 0.069 0.000 1.217 126 C CA -0.611 58.451 59.018 0.073 0.000 1.730 126 C CB -1.491 26.282 27.740 0.055 0.000 2.338 126 C HN 0.803 nan 8.230 nan 0.000 0.521 127 V N 6.161 126.123 119.914 0.079 0.000 3.565 127 V HA 0.405 4.524 4.120 -0.001 0.000 0.260 127 V C 1.481 177.610 176.094 0.058 0.000 1.231 127 V CA 1.101 63.443 62.300 0.069 0.000 1.100 127 V CB -1.199 30.668 31.823 0.074 0.000 0.807 127 V HN 1.487 nan 8.190 nan 0.000 0.454 128 G N 2.177 111.012 108.800 0.058 0.000 2.710 128 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.668 128 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.668 128 G C -0.010 174.932 174.900 0.071 0.000 1.320 128 G CA -0.003 45.131 45.100 0.058 0.000 0.860 128 G HN 0.688 nan 8.290 nan 0.000 0.538 129 N N -0.037 118.715 118.700 0.086 0.000 2.279 129 N HA 0.405 5.145 4.740 -0.001 0.000 0.226 129 N C 1.535 177.175 175.510 0.216 0.000 1.126 129 N CA 0.466 53.597 53.050 0.135 0.000 0.846 129 N CB 0.722 39.270 38.487 0.101 0.000 1.050 129 N HN 2.268 nan 8.380 nan 0.000 0.502 130 G N 0.705 109.593 108.800 0.146 0.000 2.212 130 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.266 130 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.266 130 G C 0.002 174.969 174.900 0.112 0.000 0.978 130 G CA 0.375 45.552 45.100 0.128 0.000 0.632 130 G HN 0.416 nan 8.290 nan 0.000 0.537 131 I N 1.128 121.776 120.570 0.130 0.000 2.460 131 I HA 0.471 4.640 4.170 -0.001 0.000 0.298 131 I C 1.120 177.276 176.117 0.064 0.000 0.989 131 I CA -0.688 60.671 61.300 0.098 0.000 1.173 131 I CB 1.797 39.882 38.000 0.143 0.000 1.338 131 I HN 0.144 nan 8.210 nan 0.000 0.456 132 S N 2.952 118.674 115.700 0.037 0.000 2.559 132 S HA -0.036 4.433 4.470 -0.001 0.000 0.282 132 S C 0.951 175.569 174.600 0.030 0.000 1.336 132 S CA 0.229 58.444 58.200 0.026 0.000 1.037 132 S CB 0.415 63.621 63.200 0.010 0.000 0.853 132 S HN 0.671 nan 8.310 nan 0.000 0.523 133 E N 0.911 121.126 120.200 0.025 0.000 2.479 133 E HA 0.145 4.495 4.350 -0.001 0.000 0.193 133 E C -0.263 176.348 176.600 0.019 0.000 1.049 133 E CA 0.017 56.432 56.400 0.025 0.000 0.870 133 E CB 0.693 30.407 29.700 0.023 0.000 0.944 133 E HN 0.305 nan 8.360 nan 0.000 0.492 134 V N 1.779 121.701 119.914 0.014 0.000 2.531 134 V HA 0.186 4.305 4.120 -0.001 0.000 0.301 134 V C -1.132 174.965 176.094 0.005 0.000 1.034 134 V CA -0.732 61.573 62.300 0.009 0.000 0.865 134 V CB 1.294 33.121 31.823 0.006 0.000 0.995 134 V HN 0.250 nan 8.190 nan 0.000 0.424 135 N N 4.225 122.928 118.700 0.004 0.000 2.725 135 N HA -0.109 4.630 4.740 -0.001 0.000 0.251 135 N C -2.161 173.346 175.510 -0.005 0.000 1.031 135 N CA 1.050 54.099 53.050 -0.002 0.000 0.720 135 N CB -1.179 37.303 38.487 -0.008 0.000 0.930 135 N HN 0.763 nan 8.380 nan 0.000 0.543 136 P HA 0.276 nan 4.420 nan 0.000 0.269 136 P C -0.060 177.236 177.300 -0.007 0.000 1.209 136 P CA -0.114 62.992 63.100 0.010 0.000 0.776 136 P CB 0.829 32.550 31.700 0.035 0.000 0.876 137 A N 4.755 127.555 122.820 -0.033 0.000 2.272 137 A HA 0.425 4.744 4.320 -0.001 0.000 0.275 137 A C -0.876 176.683 177.584 -0.042 0.000 1.096 137 A CA -1.170 50.807 52.037 -0.099 0.000 0.822 137 A CB -0.628 18.246 19.000 -0.211 0.000 1.088 137 A HN 0.484 nan 8.150 nan 0.000 0.495 138 P HA -0.010 nan 4.420 nan 0.000 0.221 138 P C -0.022 177.477 177.300 0.332 0.000 1.150 138 P CA 1.318 64.491 63.100 0.122 0.000 0.800 138 P CB 0.037 31.836 31.700 0.165 0.000 0.787 139 W N -0.398 120.962 121.300 0.101 0.000 2.791 139 W HA 0.353 5.012 4.660 -0.001 0.000 0.419 139 W C -1.460 174.996 176.519 -0.106 0.000 1.082 139 W CA -0.587 56.773 57.345 0.026 0.000 1.154 139 W CB -0.276 29.152 29.460 -0.054 0.000 1.472 139 W HN -0.096 nan 8.180 nan 0.000 0.584 140 N N -0.791 117.975 118.700 0.109 0.000 3.344 140 N HA 0.432 5.171 4.740 -0.001 0.000 0.296 140 N C 0.493 176.063 175.510 0.099 0.000 1.571 140 N CA 0.020 53.069 53.050 -0.002 0.000 0.844 140 N CB 0.684 39.127 38.487 -0.073 0.000 1.718 140 N HN 0.554 nan 8.380 nan 0.000 0.589 141 A N 0.024 122.856 122.820 0.020 0.000 2.032 141 A HA -0.223 4.097 4.320 -0.001 0.000 0.221 141 A C 1.901 179.411 177.584 -0.124 0.000 1.165 141 A CA 1.874 53.910 52.037 -0.002 0.000 0.645 141 A CB -1.003 17.987 19.000 -0.016 0.000 0.807 141 A HN 0.714 nan 8.150 nan 0.000 0.453 142 Q N -1.071 118.592 119.800 -0.229 0.000 2.152 142 Q HA -0.220 4.120 4.340 -0.001 0.000 0.206 142 Q C 2.269 177.921 176.000 -0.579 0.000 0.985 142 Q CA 1.629 57.240 55.803 -0.319 0.000 0.863 142 Q CB -0.236 28.348 28.738 -0.258 0.000 0.904 142 Q HN 0.716 nan 8.270 nan 0.000 0.422 143 R N 0.936 120.894 120.500 -0.902 0.000 2.241 143 R HA -0.139 4.201 4.340 -0.001 0.000 0.224 143 R C 0.727 176.798 176.300 -0.380 0.000 1.101 143 R CA 1.077 56.675 56.100 -0.835 0.000 0.995 143 R CB 0.229 30.078 30.300 -0.752 0.000 0.870 143 R HN 0.328 nan 8.270 nan 0.000 0.463 144 E N -1.392 118.650 120.200 -0.263 0.000 2.498 144 E HA -0.029 4.321 4.350 -0.001 0.000 0.203 144 E C -0.639 175.909 176.600 -0.087 0.000 1.013 144 E CA -0.166 56.132 56.400 -0.171 0.000 0.927 144 E CB 0.446 30.063 29.700 -0.138 0.000 1.012 144 E HN 0.258 nan 8.360 nan 0.000 0.482 145 H N 1.086 120.055 119.070 -0.169 0.000 2.911 145 H HA 0.315 4.871 4.556 -0.001 0.000 0.273 145 H C 0.748 175.991 175.328 -0.141 0.000 1.157 145 H CA 0.814 56.784 56.048 -0.130 0.000 1.402 145 H CB -0.271 29.429 29.762 -0.105 0.000 1.463 145 H HN 0.270 nan 8.280 nan 0.000 0.475 146 G N 3.960 112.512 108.800 -0.414 0.000 2.641 146 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.254 146 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.254 146 G C 1.214 175.964 174.900 -0.250 0.000 1.315 146 G CA 0.054 44.916 45.100 -0.396 0.000 0.907 146 G HN 0.644 nan 8.290 nan 0.000 0.572 147 I N 1.282 121.701 120.570 -0.251 0.000 2.208 147 I HA 0.080 4.249 4.170 -0.001 0.000 0.245 147 I C 2.257 178.320 176.117 -0.090 0.000 1.097 147 I CA 1.736 62.936 61.300 -0.166 0.000 1.363 147 I CB -0.797 37.096 38.000 -0.179 0.000 1.051 147 I HN 2.130 nan 8.210 nan 0.000 0.413 148 A N 0.832 123.604 122.820 -0.080 0.000 2.303 148 A HA -0.129 4.190 4.320 -0.001 0.000 0.286 148 A C -1.938 175.786 177.584 0.234 0.000 1.429 148 A CA -0.141 51.958 52.037 0.102 0.000 0.738 148 A CB -2.030 17.021 19.000 0.085 0.000 1.149 148 A HN 0.312 nan 8.150 nan 0.000 0.364 149 P HA 0.359 nan 4.420 nan 0.000 0.273 149 P C 0.753 178.117 177.300 0.106 0.000 1.250 149 P CA -0.261 62.926 63.100 0.145 0.000 0.793 149 P CB 0.592 32.394 31.700 0.171 0.000 1.011 150 I N -0.960 119.621 120.570 0.018 0.000 2.867 150 I HA 0.023 4.193 4.170 -0.001 0.000 0.265 150 I C 1.195 177.220 176.117 -0.153 0.000 1.162 150 I CA 1.333 62.513 61.300 -0.199 0.000 1.471 150 I CB -0.357 37.554 38.000 -0.148 0.000 1.123 150 I HN 0.502 nan 8.210 nan 0.000 0.440 151 Q N -0.386 119.413 119.800 -0.002 0.000 2.647 151 Q HA 0.388 4.728 4.340 -0.001 0.000 0.283 151 Q C -1.151 174.874 176.000 0.042 0.000 0.943 151 Q CA -0.974 54.837 55.803 0.014 0.000 0.813 151 Q CB 1.562 30.287 28.738 -0.021 0.000 1.477 151 Q HN -0.036 nan 8.270 nan 0.000 0.393 152 L N 2.140 123.351 121.223 -0.020 0.000 2.407 152 L HA 0.221 4.561 4.340 -0.001 0.000 0.282 152 L C 0.165 176.991 176.870 -0.073 0.000 1.110 152 L CA 0.768 55.491 54.840 -0.195 0.000 0.863 152 L CB 0.466 42.455 42.059 -0.116 0.000 1.207 152 L HN 0.902 nan 8.230 nan 0.000 0.454 153 D N 2.596 122.965 120.400 -0.051 0.000 2.137 153 D HA -0.027 4.612 4.640 -0.001 0.000 0.202 153 D C 0.389 176.812 176.300 0.204 0.000 0.970 153 D CA 1.806 55.901 54.000 0.158 0.000 0.837 153 D CB 0.276 41.358 40.800 0.471 0.000 0.981 153 D HN 0.831 nan 8.370 nan 0.000 0.475 154 H N -3.014 116.032 119.070 -0.041 0.000 2.848 154 H HA 0.280 4.836 4.556 -0.001 0.000 0.257 154 H C -1.188 173.994 175.328 -0.243 0.000 1.477 154 H CA -0.544 55.441 56.048 -0.105 0.000 1.143 154 H CB 0.008 29.558 29.762 -0.354 0.000 1.820 154 H HN 0.225 nan 8.280 nan 0.000 0.594 155 C N 0.559 119.613 119.300 -0.409 0.000 3.285 155 C HA 0.781 5.241 4.460 -0.001 0.000 0.325 155 C C -1.189 173.406 174.990 -0.658 0.000 1.304 155 C CA -0.935 57.674 59.018 -0.683 0.000 1.319 155 C CB 1.261 28.381 27.740 -1.034 0.000 1.640 155 C HN 0.900 nan 8.230 nan 0.000 0.477 156 L N 2.606 123.358 121.223 -0.786 0.000 2.343 156 L HA 0.713 5.053 4.340 -0.001 0.000 0.278 156 L C -1.387 175.157 176.870 -0.543 0.000 0.996 156 L CA -0.536 53.892 54.840 -0.685 0.000 0.831 156 L CB 1.294 42.989 42.059 -0.606 0.000 1.232 156 L HN 0.691 nan 8.230 nan 0.000 0.413 157 L N 4.658 125.453 121.223 -0.714 0.000 2.344 157 L HA 0.458 4.798 4.340 -0.001 0.000 0.272 157 L C -0.884 175.918 176.870 -0.112 0.000 1.035 157 L CA -0.462 54.055 54.840 -0.539 0.000 0.807 157 L CB 1.153 42.510 42.059 -1.169 0.000 1.237 157 L HN 0.451 nan 8.230 nan 0.000 0.442 158 Y N 0.367 120.655 120.300 -0.021 0.000 2.328 158 Y HA 0.718 5.268 4.550 -0.001 0.000 0.336 158 Y C 0.588 176.761 175.900 0.455 0.000 0.960 158 Y CA -0.535 57.646 58.100 0.136 0.000 1.134 158 Y CB 2.124 40.524 38.460 -0.100 0.000 1.166 158 Y HN 0.692 nan 8.280 nan 0.000 0.464 159 G N 4.306 113.411 108.800 0.508 0.000 2.523 159 G HA2 0.447 4.407 3.960 -0.001 0.000 0.291 159 G HA3 0.447 4.407 3.960 -0.001 0.000 0.291 159 G C -3.427 171.620 174.900 0.246 0.000 1.450 159 G CA -1.400 43.965 45.100 0.442 0.000 0.790 159 G HN 0.194 nan 8.290 nan 0.000 0.496 160 P HA 0.183 nan 4.420 nan 0.000 0.274 160 P C -0.513 176.810 177.300 0.039 0.000 1.246 160 P CA -0.168 62.973 63.100 0.068 0.000 0.795 160 P CB 0.567 32.288 31.700 0.035 0.000 1.006 161 N N 0.367 119.073 118.700 0.009 0.000 2.641 161 N HA -0.131 4.609 4.740 -0.001 0.000 0.267 161 N C 0.842 176.326 175.510 -0.044 0.000 1.087 161 N CA 0.251 53.296 53.050 -0.010 0.000 0.731 161 N CB -1.155 37.334 38.487 0.002 0.000 0.886 161 N HN 0.373 nan 8.380 nan 0.000 0.547 162 I N -0.136 120.397 120.570 -0.061 0.000 2.353 162 I HA -0.154 4.016 4.170 -0.001 0.000 0.248 162 I C 2.563 178.612 176.117 -0.114 0.000 1.119 162 I CA 1.438 62.663 61.300 -0.125 0.000 1.417 162 I CB -1.273 36.665 38.000 -0.104 0.000 1.078 162 I HN 0.466 nan 8.210 nan 0.000 0.421 163 A N 0.951 123.737 122.820 -0.056 0.000 1.865 163 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 163 A C 2.273 179.846 177.584 -0.018 0.000 1.191 163 A CA 1.801 53.822 52.037 -0.027 0.000 0.623 163 A CB -0.718 18.278 19.000 -0.007 0.000 0.826 163 A HN 0.469 nan 8.150 nan 0.000 0.444 164 E N -0.499 119.694 120.200 -0.011 0.000 2.077 164 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 164 E C 2.011 178.610 176.600 -0.002 0.000 0.989 164 E CA 1.285 57.697 56.400 0.020 0.000 0.800 164 E CB -0.312 29.406 29.700 0.031 0.000 0.746 164 E HN 0.407 nan 8.360 nan 0.000 0.452 165 V N 1.425 121.289 119.914 -0.085 0.000 2.343 165 V HA -0.321 3.799 4.120 -0.001 0.000 0.247 165 V C 2.548 178.611 176.094 -0.052 0.000 1.051 165 V CA 2.193 64.401 62.300 -0.153 0.000 1.036 165 V CB -0.574 30.905 31.823 -0.574 0.000 0.654 165 V HN 0.316 nan 8.190 nan 0.000 0.451 166 Q N 0.265 120.007 119.800 -0.096 0.000 2.030 166 Q HA -0.276 4.064 4.340 -0.001 0.000 0.204 166 Q C 2.307 178.339 176.000 0.053 0.000 0.986 166 Q CA 2.102 57.897 55.803 -0.014 0.000 0.843 166 Q CB -0.152 28.576 28.738 -0.016 0.000 0.904 166 Q HN 0.608 nan 8.270 nan 0.000 0.420 167 K N 0.136 120.556 120.400 0.033 0.000 2.044 167 K HA -0.186 4.133 4.320 -0.001 0.000 0.210 167 K C 2.130 178.677 176.600 -0.089 0.000 1.049 167 K CA 1.888 58.196 56.287 0.034 0.000 0.927 167 K CB -0.316 32.250 32.500 0.109 0.000 0.713 167 K HN 0.344 nan 8.250 nan 0.000 0.443 168 I N -0.002 120.465 120.570 -0.173 0.000 2.226 168 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 168 I C 2.111 177.991 176.117 -0.394 0.000 1.100 168 I CA 1.338 62.361 61.300 -0.462 0.000 1.374 168 I CB -0.311 37.448 38.000 -0.401 0.000 1.057 168 I HN 0.021 nan 8.210 nan 0.000 0.413 169 F N 1.052 120.852 119.950 -0.250 0.000 2.113 169 F HA -0.219 4.308 4.527 -0.001 0.000 0.297 169 F C 2.960 178.744 175.800 -0.028 0.000 1.103 169 F CA 2.025 59.864 58.000 -0.267 0.000 1.248 169 F CB -0.788 37.972 39.000 -0.400 0.000 0.999 169 F HN 0.152 nan 8.300 nan 0.000 0.475 170 T N -3.160 111.503 114.554 0.181 0.000 3.014 170 T HA -0.006 4.344 4.350 -0.001 0.000 0.263 170 T C 1.450 176.208 174.700 0.096 0.000 1.078 170 T CA 0.977 63.193 62.100 0.194 0.000 1.135 170 T CB -0.205 68.775 68.868 0.186 0.000 0.895 170 T HN 0.312 nan 8.240 nan 0.000 0.480 171 E N 0.254 120.453 120.200 -0.001 0.000 2.431 171 E HA 0.183 4.532 4.350 -0.001 0.000 0.200 171 E C 1.561 178.094 176.600 -0.111 0.000 0.995 171 E CA 0.172 56.555 56.400 -0.029 0.000 0.915 171 E CB 0.704 30.402 29.700 -0.003 0.000 0.930 171 E HN 0.403 nan 8.360 nan 0.000 0.496 172 V N 0.227 120.013 119.914 -0.213 0.000 2.996 172 V HA -0.011 4.108 4.120 -0.001 0.000 0.235 172 V C 1.352 177.347 176.094 -0.166 0.000 1.205 172 V CA 0.245 62.387 62.300 -0.263 0.000 1.225 172 V CB 0.333 31.843 31.823 -0.521 0.000 0.995 172 V HN 0.179 nan 8.190 nan 0.000 0.484 173 L N 1.371 122.506 121.223 -0.146 0.000 2.591 173 L HA 0.364 4.703 4.340 -0.001 0.000 0.228 173 L C 1.731 178.753 176.870 0.254 0.000 1.133 173 L CA 1.487 56.335 54.840 0.013 0.000 0.880 173 L CB -1.252 40.719 42.059 -0.146 0.000 1.033 173 L HN 0.651 nan 8.230 nan 0.000 0.450 174 G N -0.278 108.631 108.800 0.182 0.000 2.176 174 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.252 174 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.252 174 G C 0.135 175.158 174.900 0.204 0.000 1.024 174 G CA 0.033 45.220 45.100 0.145 0.000 0.755 174 G HN 0.202 nan 8.290 nan 0.000 0.507 175 F N -0.364 119.663 119.950 0.128 0.000 2.375 175 F HA 0.788 5.314 4.527 -0.001 0.000 0.317 175 F C 0.665 176.639 175.800 0.289 0.000 1.124 175 F CA -0.748 57.374 58.000 0.204 0.000 1.050 175 F CB 0.929 40.063 39.000 0.223 0.000 1.314 175 F HN 0.342 nan 8.300 nan 0.000 0.511 176 Y N -1.215 119.252 120.300 0.279 0.000 2.552 176 Y HA 0.550 5.100 4.550 0.001 0.000 0.337 176 Y C -1.679 174.346 175.900 0.209 0.000 1.094 176 Y CA -1.538 56.681 58.100 0.199 0.000 1.028 176 Y CB 0.665 39.208 38.460 0.138 0.000 1.321 176 Y HN 0.469 nan 8.280 nan 0.000 0.456 177 L N 3.996 125.361 121.223 0.237 0.000 2.418 177 L HA 0.157 4.497 4.340 -0.001 0.000 0.274 177 L C 0.225 177.193 176.870 0.163 0.000 1.135 177 L CA -0.135 54.800 54.840 0.159 0.000 0.870 177 L CB 1.231 43.404 42.059 0.190 0.000 1.154 177 L HN 0.945 nan 8.230 nan 0.000 0.462 178 V N 3.483 123.451 119.914 0.090 0.000 2.581 178 V HA 0.160 4.279 4.120 -0.001 0.000 0.240 178 V C 0.586 176.818 176.094 0.231 0.000 1.054 178 V CA 0.743 63.139 62.300 0.160 0.000 1.076 178 V CB 0.101 31.959 31.823 0.058 0.000 0.748 178 V HN 0.739 nan 8.190 nan 0.000 0.474 179 E N -0.232 120.108 120.200 0.233 0.000 2.390 179 E HA 0.617 4.967 4.350 -0.001 0.000 0.277 179 E C -1.169 175.656 176.600 0.376 0.000 0.939 179 E CA -0.790 55.744 56.400 0.223 0.000 0.769 179 E CB 2.969 32.675 29.700 0.011 0.000 1.251 179 E HN 0.387 nan 8.360 nan 0.000 0.450 180 R N -0.528 120.172 120.500 0.334 0.000 2.707 180 R HA 0.604 4.943 4.340 -0.001 0.000 0.272 180 R C -1.547 174.977 176.300 0.373 0.000 1.011 180 R CA -0.812 55.535 56.100 0.410 0.000 0.893 180 R CB 1.219 31.679 30.300 0.268 0.000 1.233 180 R HN 0.180 nan 8.270 nan 0.000 0.464 181 V N 3.423 123.576 119.914 0.399 0.000 2.328 181 V HA 0.238 4.358 4.120 -0.001 0.000 0.278 181 V C -0.257 175.950 176.094 0.188 0.000 1.021 181 V CA -0.859 61.616 62.300 0.292 0.000 0.838 181 V CB 1.086 33.022 31.823 0.187 0.000 0.999 181 V HN 0.517 nan 8.190 nan 0.000 0.447 182 L N 5.510 126.852 121.223 0.200 0.000 2.410 182 L HA 0.263 4.602 4.340 -0.001 0.000 0.273 182 L C 1.024 177.983 176.870 0.148 0.000 1.144 182 L CA 0.898 55.824 54.840 0.144 0.000 0.863 182 L CB 1.056 43.195 42.059 0.134 0.000 1.140 182 L HN 0.855 nan 8.230 nan 0.000 0.463 183 S N 3.945 119.680 115.700 0.059 0.000 2.624 183 S HA 0.525 4.994 4.470 -0.001 0.000 0.263 183 S C -2.370 172.168 174.600 -0.104 0.000 1.287 183 S CA -1.286 56.884 58.200 -0.050 0.000 0.990 183 S CB 0.116 63.248 63.200 -0.113 0.000 0.950 183 S HN 0.427 nan 8.310 nan 0.000 0.561 184 P HA -0.079 nan 4.420 nan 0.000 0.269 184 P C 0.012 177.262 177.300 -0.083 0.000 1.185 184 P CA 0.366 63.328 63.100 -0.230 0.000 0.769 184 P CB 0.180 31.657 31.700 -0.370 0.000 0.809 185 D N 1.756 122.143 120.400 -0.021 0.000 2.749 185 D HA -0.059 4.580 4.640 -0.001 0.000 0.222 185 D C 0.860 177.147 176.300 -0.021 0.000 1.131 185 D CA 2.298 56.295 54.000 -0.004 0.000 0.845 185 D CB -0.023 40.781 40.800 0.007 0.000 1.196 185 D HN 0.703 nan 8.370 nan 0.000 0.503 186 G N 3.268 112.062 108.800 -0.010 0.000 2.580 186 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.204 186 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.204 186 G C -0.264 174.628 174.900 -0.014 0.000 1.107 186 G CA -0.103 44.990 45.100 -0.013 0.000 0.881 186 G HN 0.637 nan 8.290 nan 0.000 0.497 187 D N 0.726 121.126 120.400 -0.000 0.000 2.601 187 D HA 0.370 5.009 4.640 -0.001 0.000 0.229 187 D C 0.875 177.178 176.300 0.006 0.000 1.140 187 D CA 1.906 55.911 54.000 0.008 0.000 0.862 187 D CB 0.995 41.809 40.800 0.023 0.000 1.192 187 D HN 1.282 nan 8.370 nan 0.000 0.480 188 S N 0.329 116.034 115.700 0.008 0.000 2.586 188 S HA 0.197 4.667 4.470 -0.001 0.000 0.277 188 S C -1.571 173.038 174.600 0.014 0.000 1.131 188 S CA -1.202 57.002 58.200 0.007 0.000 0.848 188 S CB 1.662 64.856 63.200 -0.010 0.000 1.091 188 S HN 0.170 nan 8.310 nan 0.000 0.453 189 D N 1.908 122.320 120.400 0.020 0.000 2.317 189 D HA 0.190 4.830 4.640 -0.001 0.000 0.252 189 D C 0.786 177.083 176.300 -0.006 0.000 1.174 189 D CA -0.282 53.736 54.000 0.031 0.000 0.866 189 D CB 1.386 42.214 40.800 0.047 0.000 1.127 189 D HN 0.676 nan 8.370 nan 0.000 0.467 190 M N 1.438 121.034 119.600 -0.006 0.000 2.388 190 M HA 0.115 4.594 4.480 -0.001 0.000 0.265 190 M C 0.436 176.668 176.300 -0.112 0.000 1.088 190 M CA 0.849 56.114 55.300 -0.058 0.000 1.134 190 M CB 0.593 33.159 32.600 -0.057 0.000 1.384 190 M HN 0.364 nan 8.290 nan 0.000 0.447 191 G N 0.735 109.503 108.800 -0.052 0.000 2.682 191 G HA2 0.637 4.596 3.960 -0.001 0.000 0.300 191 G HA3 0.637 4.596 3.960 -0.001 0.000 0.300 191 G C -1.718 173.136 174.900 -0.077 0.000 1.391 191 G CA -0.561 44.442 45.100 -0.162 0.000 0.990 191 G HN 0.224 nan 8.290 nan 0.000 0.501 192 I N 0.980 121.274 120.570 -0.459 0.000 2.607 192 I HA 0.378 4.548 4.170 -0.001 0.000 0.290 192 I C -1.031 174.811 176.117 -0.459 0.000 1.129 192 I CA -0.731 60.463 61.300 -0.177 0.000 1.042 192 I CB 2.461 40.407 38.000 -0.091 0.000 1.242 192 I HN 0.411 nan 8.210 nan 0.000 0.421 193 W N 7.985 129.245 121.300 -0.066 0.000 2.296 193 W HA 0.505 5.164 4.660 -0.001 0.000 0.316 193 W C -1.056 175.425 176.519 -0.063 0.000 1.022 193 W CA -0.531 56.749 57.345 -0.108 0.000 1.324 193 W CB 1.511 30.826 29.460 -0.242 0.000 1.227 193 W HN 0.138 nan 8.180 nan 0.000 0.409 194 L N 2.728 123.987 121.223 0.060 0.000 2.322 194 L HA 0.534 4.873 4.340 -0.001 0.000 0.279 194 L C 0.457 177.399 176.870 0.121 0.000 1.036 194 L CA -0.455 54.438 54.840 0.087 0.000 0.807 194 L CB 1.661 43.781 42.059 0.103 0.000 1.226 194 L HN 0.154 nan 8.230 nan 0.000 0.433 195 S N 0.320 115.942 115.700 -0.131 0.000 2.542 195 S HA 0.501 4.971 4.470 -0.001 0.000 0.293 195 S C -0.022 174.354 174.600 -0.373 0.000 1.089 195 S CA -0.737 57.308 58.200 -0.258 0.000 0.961 195 S CB 1.449 64.369 63.200 -0.468 0.000 1.062 195 S HN 0.797 nan 8.310 nan 0.000 0.483 196 C N 2.107 121.103 119.300 -0.507 0.000 2.969 196 C HA 0.767 5.226 4.460 -0.001 0.000 0.260 196 C C 0.580 175.413 174.990 -0.262 0.000 1.618 196 C CA 0.032 58.633 59.018 -0.694 0.000 1.774 196 C CB -2.187 24.668 27.740 -1.475 0.000 3.063 196 C HN 0.798 nan 8.230 nan 0.000 0.506 197 S N -0.485 115.162 115.700 -0.089 0.000 3.407 197 S HA 0.388 4.858 4.470 -0.001 0.000 0.315 197 S C -0.010 174.568 174.600 -0.036 0.000 1.211 197 S CA 0.122 58.264 58.200 -0.096 0.000 1.148 197 S CB -0.101 62.974 63.200 -0.210 0.000 1.511 197 S HN 0.670 nan 8.310 nan 0.000 0.604 198 H N 0.304 119.297 119.070 -0.128 0.000 2.486 198 H HA 0.526 5.082 4.556 -0.001 0.000 0.284 198 H C -0.437 174.810 175.328 -0.135 0.000 1.103 198 H CA -0.613 55.254 56.048 -0.302 0.000 1.089 198 H CB -0.167 29.102 29.762 -0.821 0.000 1.603 198 H HN 0.297 nan 8.280 nan 0.000 0.557 199 K N 1.102 121.424 120.400 -0.130 0.000 2.098 199 K HA 0.151 4.471 4.320 -0.001 0.000 0.257 199 K C 1.585 178.162 176.600 -0.039 0.000 0.999 199 K CA -0.057 56.203 56.287 -0.045 0.000 0.924 199 K CB 2.464 34.938 32.500 -0.043 0.000 1.028 199 K HN -0.006 nan 8.250 nan 0.000 0.466 200 V N -0.777 119.100 119.914 -0.062 0.000 2.469 200 V HA -0.172 3.947 4.120 -0.001 0.000 0.251 200 V C 0.605 176.726 176.094 0.046 0.000 1.064 200 V CA 1.162 63.360 62.300 -0.169 0.000 1.066 200 V CB -1.449 30.175 31.823 -0.332 0.000 0.667 200 V HN 0.955 nan 8.190 nan 0.000 0.461 201 H N -2.696 116.295 119.070 -0.132 0.000 3.093 201 H HA 0.365 4.920 4.556 -0.001 0.000 0.312 201 H C -0.880 174.422 175.328 -0.043 0.000 1.213 201 H CA -0.711 55.275 56.048 -0.102 0.000 1.366 201 H CB 0.338 30.050 29.762 -0.083 0.000 1.998 201 H HN 0.088 nan 8.280 nan 0.000 0.522 202 D N 1.616 122.031 120.400 0.025 0.000 2.392 202 D HA 0.253 4.893 4.640 -0.001 0.000 0.206 202 D C 0.451 176.883 176.300 0.221 0.000 1.046 202 D CA 0.581 54.675 54.000 0.157 0.000 0.865 202 D CB 1.670 42.682 40.800 0.354 0.000 0.969 202 D HN 0.442 nan 8.370 nan 0.000 0.509 203 I N -0.137 120.478 120.570 0.075 0.000 2.842 203 I HA 0.443 4.612 4.170 -0.001 0.000 0.296 203 I C -2.147 173.785 176.117 -0.308 0.000 1.538 203 I CA -0.592 60.635 61.300 -0.122 0.000 0.994 203 I CB 2.068 40.069 38.000 0.002 0.000 1.372 203 I HN -0.168 nan 8.210 nan 0.000 0.478 204 A N 4.959 127.415 122.820 -0.606 0.000 2.556 204 A HA 0.911 5.230 4.320 -0.001 0.000 0.294 204 A C -2.028 174.938 177.584 -1.030 0.000 1.091 204 A CA -0.342 51.219 52.037 -0.792 0.000 0.704 204 A CB 1.404 19.766 19.000 -1.064 0.000 1.300 204 A HN 0.495 nan 8.150 nan 0.000 0.406 205 F N 0.010 119.530 119.950 -0.717 0.000 2.578 205 F HA 0.628 5.154 4.527 -0.001 0.000 0.311 205 F C -0.259 175.165 175.800 -0.626 0.000 1.094 205 F CA -0.657 57.000 58.000 -0.572 0.000 0.923 205 F CB 2.677 41.418 39.000 -0.431 0.000 1.230 205 F HN 0.347 nan 8.300 nan 0.000 0.450 206 V N 1.353 120.984 119.914 -0.472 0.000 2.588 206 V HA 0.339 4.458 4.120 -0.001 0.000 0.304 206 V C -0.476 175.330 176.094 -0.480 0.000 1.042 206 V CA -1.033 60.885 62.300 -0.637 0.000 0.877 206 V CB 1.761 32.907 31.823 -1.128 0.000 0.996 206 V HN 0.667 nan 8.190 nan 0.000 0.425 207 E N 3.271 123.323 120.200 -0.247 0.000 2.480 207 E HA 0.129 4.478 4.350 -0.001 0.000 0.258 207 E C -1.480 175.151 176.600 0.053 0.000 0.984 207 E CA 0.744 57.099 56.400 -0.075 0.000 0.930 207 E CB 0.151 29.822 29.700 -0.049 0.000 0.936 207 E HN 0.515 nan 8.360 nan 0.000 0.466 208 Y N 4.904 125.186 120.300 -0.029 0.000 2.482 208 Y HA 0.292 4.841 4.550 -0.001 0.000 0.334 208 Y C -2.292 173.664 175.900 0.095 0.000 1.091 208 Y CA -2.296 55.860 58.100 0.093 0.000 1.027 208 Y CB 2.120 40.740 38.460 0.268 0.000 1.306 208 Y HN 0.460 nan 8.280 nan 0.000 0.446 209 P HA -0.126 nan 4.420 nan 0.000 0.216 209 P C -0.400 176.773 177.300 -0.211 0.000 1.150 209 P CA 1.402 64.338 63.100 -0.273 0.000 0.837 209 P CB 0.383 31.887 31.700 -0.328 0.000 0.786 210 E N 0.027 120.028 120.200 -0.333 0.000 2.343 210 E HA 0.183 4.532 4.350 -0.001 0.000 0.269 210 E C 0.103 176.807 176.600 0.173 0.000 1.047 210 E CA -0.445 55.948 56.400 -0.012 0.000 0.874 210 E CB 0.362 30.138 29.700 0.127 0.000 1.033 210 E HN 0.070 nan 8.360 nan 0.000 0.409 211 K N 1.081 121.533 120.400 0.087 0.000 2.208 211 K HA 0.681 5.000 4.320 -0.001 0.000 0.247 211 K C 0.468 177.016 176.600 -0.087 0.000 0.953 211 K CA -0.507 55.786 56.287 0.010 0.000 0.837 211 K CB 1.555 34.035 32.500 -0.033 0.000 1.131 211 K HN 0.541 nan 8.250 nan 0.000 0.431 212 G N 0.768 109.301 108.800 -0.444 0.000 2.148 212 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.254 212 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.254 212 G C -0.359 174.546 174.900 0.008 0.000 0.981 212 G CA -0.038 44.821 45.100 -0.401 0.000 0.670 212 G HN 0.476 nan 8.290 nan 0.000 0.528 213 K N 0.362 120.889 120.400 0.211 0.000 2.298 213 K HA 0.400 4.719 4.320 -0.001 0.000 0.280 213 K C 0.210 176.972 176.600 0.269 0.000 1.032 213 K CA -0.548 55.889 56.287 0.249 0.000 0.958 213 K CB 1.437 34.090 32.500 0.255 0.000 0.978 213 K HN 0.292 nan 8.250 nan 0.000 0.472 214 L N 4.436 125.715 121.223 0.092 0.000 2.276 214 L HA 0.167 4.506 4.340 -0.001 0.000 0.286 214 L C 0.868 177.697 176.870 -0.068 0.000 1.024 214 L CA -0.135 54.712 54.840 0.011 0.000 0.826 214 L CB 0.875 42.937 42.059 0.005 0.000 1.211 214 L HN 0.764 nan 8.230 nan 0.000 0.422 215 H N 5.436 124.397 119.070 -0.183 0.000 2.317 215 H HA 0.103 4.658 4.556 -0.001 0.000 0.304 215 H C -0.064 175.200 175.328 -0.107 0.000 1.067 215 H CA 1.745 57.656 56.048 -0.229 0.000 1.352 215 H CB 0.341 29.995 29.762 -0.179 0.000 1.398 215 H HN 0.763 nan 8.280 nan 0.000 0.510 216 H N -3.204 115.827 119.070 -0.065 0.000 2.984 216 H HA 0.198 4.753 4.556 -0.001 0.000 0.298 216 H C -1.576 173.701 175.328 -0.085 0.000 1.378 216 H CA -0.835 55.159 56.048 -0.091 0.000 1.241 216 H CB -0.102 29.541 29.762 -0.198 0.000 1.894 216 H HN 0.188 nan 8.280 nan 0.000 0.511 217 C N 1.383 120.753 119.300 0.116 0.000 2.376 217 C HA 0.652 5.111 4.460 -0.001 0.000 0.335 217 C C 0.610 175.640 174.990 0.066 0.000 1.229 217 C CA -0.167 58.841 59.018 -0.017 0.000 1.867 217 C CB 1.262 29.109 27.740 0.179 0.000 2.319 217 C HN 0.671 nan 8.230 nan 0.000 0.515 218 S N 1.482 117.010 115.700 -0.287 0.000 2.503 218 S HA 0.836 5.306 4.470 -0.001 0.000 0.301 218 S C -1.302 173.098 174.600 -0.334 0.000 1.087 218 S CA -0.379 57.711 58.200 -0.182 0.000 1.042 218 S CB 0.430 63.298 63.200 -0.553 0.000 1.043 218 S HN 0.474 nan 8.310 nan 0.000 0.489 219 F N 2.975 123.051 119.950 0.211 0.000 2.495 219 F HA 0.542 5.068 4.527 -0.001 0.000 0.327 219 F C -0.124 175.784 175.800 0.180 0.000 1.103 219 F CA -0.954 57.143 58.000 0.162 0.000 0.949 219 F CB 1.448 40.507 39.000 0.099 0.000 1.142 219 F HN 0.401 nan 8.300 nan 0.000 0.457 220 L N 3.795 125.139 121.223 0.203 0.000 2.349 220 L HA 0.528 4.868 4.340 -0.001 0.000 0.275 220 L C -1.097 175.774 176.870 0.002 0.000 1.115 220 L CA -0.114 54.710 54.840 -0.026 0.000 0.820 220 L CB 0.479 42.494 42.059 -0.073 0.000 1.135 220 L HN 0.499 nan 8.230 nan 0.000 0.445 221 L N 3.320 124.495 121.223 -0.079 0.000 2.303 221 L HA 0.463 4.802 4.340 -0.001 0.000 0.266 221 L C 1.194 178.049 176.870 -0.026 0.000 1.011 221 L CA -0.038 54.797 54.840 -0.008 0.000 0.818 221 L CB 1.638 43.708 42.059 0.019 0.000 1.326 221 L HN 0.633 nan 8.230 nan 0.000 0.435 222 E N -0.110 120.101 120.200 0.019 0.000 2.076 222 E HA 0.031 4.381 4.350 -0.001 0.000 0.190 222 E C 0.053 176.675 176.600 0.037 0.000 0.979 222 E CA 0.820 57.238 56.400 0.029 0.000 0.807 222 E CB 0.363 30.091 29.700 0.048 0.000 0.761 222 E HN 0.639 nan 8.360 nan 0.000 0.454 223 S N -2.215 113.514 115.700 0.049 0.000 2.656 223 S HA 0.143 4.613 4.470 -0.001 0.000 0.273 223 S C 0.183 174.885 174.600 0.171 0.000 1.168 223 S CA -0.876 57.383 58.200 0.099 0.000 0.817 223 S CB 0.320 63.568 63.200 0.081 0.000 1.146 223 S HN 0.364 nan 8.310 nan 0.000 0.475 224 W N 1.252 122.542 121.300 -0.018 0.000 2.338 224 W HA -0.116 4.543 4.660 -0.001 0.000 0.304 224 W C 1.396 177.901 176.519 -0.024 0.000 1.212 224 W CA 1.900 59.235 57.345 -0.017 0.000 1.264 224 W CB -0.084 29.370 29.460 -0.010 0.000 1.142 224 W HN 0.873 nan 8.180 nan 0.000 0.512 225 E N -0.134 120.062 120.200 -0.006 0.000 2.204 225 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 225 E C 2.046 178.544 176.600 -0.170 0.000 0.989 225 E CA 0.833 57.132 56.400 -0.169 0.000 0.824 225 E CB -0.312 29.342 29.700 -0.077 0.000 0.756 225 E HN 0.350 nan 8.360 nan 0.000 0.477 226 Q N 0.289 120.035 119.800 -0.090 0.000 2.297 226 Q HA -0.061 4.278 4.340 -0.001 0.000 0.204 226 Q C 2.319 178.253 176.000 -0.109 0.000 0.962 226 Q CA 0.568 56.318 55.803 -0.088 0.000 0.879 226 Q CB -0.030 28.685 28.738 -0.039 0.000 0.947 226 Q HN 0.197 nan 8.270 nan 0.000 0.462 227 V N 0.971 120.804 119.914 -0.136 0.000 2.453 227 V HA -0.215 3.904 4.120 -0.001 0.000 0.247 227 V C 2.254 178.178 176.094 -0.283 0.000 1.048 227 V CA 1.224 63.426 62.300 -0.163 0.000 1.049 227 V CB -0.614 31.136 31.823 -0.122 0.000 0.672 227 V HN 0.241 nan 8.190 nan 0.000 0.457 228 L N 0.994 121.961 121.223 -0.427 0.000 1.994 228 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 228 L C 2.597 179.329 176.870 -0.229 0.000 1.071 228 L CA 2.396 57.007 54.840 -0.382 0.000 0.745 228 L CB -0.863 40.942 42.059 -0.422 0.000 0.892 228 L HN 0.288 nan 8.230 nan 0.000 0.431 229 R N -0.334 120.049 120.500 -0.195 0.000 2.105 229 R HA -0.176 4.163 4.340 -0.001 0.000 0.239 229 R C 2.094 178.319 176.300 -0.125 0.000 1.135 229 R CA 1.524 57.536 56.100 -0.146 0.000 0.967 229 R CB -0.481 29.736 30.300 -0.138 0.000 0.861 229 R HN 0.525 nan 8.270 nan 0.000 0.442 230 A N 0.403 123.154 122.820 -0.115 0.000 1.877 230 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 230 A C 2.420 179.959 177.584 -0.074 0.000 1.186 230 A CA 1.680 53.669 52.037 -0.079 0.000 0.620 230 A CB -1.349 17.628 19.000 -0.039 0.000 0.822 230 A HN 0.598 nan 8.150 nan 0.000 0.443 231 G N -0.056 108.683 108.800 -0.102 0.000 2.446 231 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.217 231 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.217 231 G C 1.156 176.009 174.900 -0.079 0.000 1.168 231 G CA 1.246 46.289 45.100 -0.094 0.000 0.771 231 G HN 0.482 nan 8.290 nan 0.000 0.551 232 D N 0.775 121.118 120.400 -0.095 0.000 2.097 232 D HA -0.094 4.545 4.640 -0.001 0.000 0.195 232 D C 2.570 178.829 176.300 -0.069 0.000 0.989 232 D CA 0.662 54.614 54.000 -0.080 0.000 0.827 232 D CB -0.253 40.494 40.800 -0.089 0.000 0.966 232 D HN 0.387 nan 8.370 nan 0.000 0.456 233 I N 0.580 121.101 120.570 -0.081 0.000 2.286 233 I HA -0.261 3.909 4.170 -0.001 0.000 0.248 233 I C 2.554 178.636 176.117 -0.058 0.000 1.115 233 I CA 0.829 62.076 61.300 -0.088 0.000 1.392 233 I CB -0.226 37.698 38.000 -0.126 0.000 1.065 233 I HN -0.046 nan 8.210 nan 0.000 0.418 234 M N -0.284 119.298 119.600 -0.029 0.000 2.108 234 M HA -0.225 4.254 4.480 -0.001 0.000 0.261 234 M C 2.584 178.899 176.300 0.025 0.000 1.066 234 M CA 1.862 57.178 55.300 0.027 0.000 1.107 234 M CB -0.429 32.196 32.600 0.042 0.000 1.356 234 M HN 0.209 nan 8.290 nan 0.000 0.406 235 S N 0.350 116.049 115.700 -0.003 0.000 2.368 235 S HA -0.101 4.369 4.470 -0.001 0.000 0.224 235 S C 1.868 176.467 174.600 -0.001 0.000 1.029 235 S CA 1.179 59.378 58.200 -0.002 0.000 0.988 235 S CB -0.117 63.073 63.200 -0.018 0.000 0.838 235 S HN 0.385 nan 8.310 nan 0.000 0.462 236 M N 0.936 120.526 119.600 -0.016 0.000 2.202 236 M HA -0.081 4.398 4.480 -0.001 0.000 0.262 236 M C 0.763 177.063 176.300 -0.000 0.000 1.063 236 M CA 1.378 56.668 55.300 -0.017 0.000 1.097 236 M CB -0.489 32.089 32.600 -0.036 0.000 1.382 236 M HN 0.281 nan 8.290 nan 0.000 0.413 237 N N 0.128 118.834 118.700 0.011 0.000 2.251 237 N HA 0.085 4.825 4.740 -0.001 0.000 0.217 237 N C -0.768 174.784 175.510 0.070 0.000 1.124 237 N CA -0.050 53.026 53.050 0.044 0.000 0.843 237 N CB 0.241 38.753 38.487 0.041 0.000 1.024 237 N HN 0.175 nan 8.380 nan 0.000 0.501 238 E N -0.472 119.758 120.200 0.049 0.000 2.403 238 E HA -0.192 4.158 4.350 -0.001 0.000 0.241 238 E C -0.824 175.822 176.600 0.076 0.000 1.201 238 E CA 0.142 56.572 56.400 0.050 0.000 0.721 238 E CB -1.383 28.339 29.700 0.037 0.000 1.245 238 E HN 0.118 nan 8.360 nan 0.000 0.392 239 V N 1.320 121.298 119.914 0.107 0.000 2.508 239 V HA 0.033 4.152 4.120 -0.001 0.000 0.281 239 V C 0.863 177.037 176.094 0.133 0.000 1.041 239 V CA -0.031 62.363 62.300 0.157 0.000 1.016 239 V CB 1.054 33.030 31.823 0.256 0.000 0.984 239 V HN 0.233 nan 8.190 nan 0.000 0.478 240 N N 3.227 122.023 118.700 0.159 0.000 2.452 240 N HA 0.250 4.990 4.740 -0.001 0.000 0.266 240 N C -0.704 174.947 175.510 0.234 0.000 1.209 240 N CA -0.376 52.803 53.050 0.216 0.000 0.929 240 N CB 1.057 39.708 38.487 0.274 0.000 1.063 240 N HN 0.447 nan 8.380 nan 0.000 0.472 241 V N 2.229 122.222 119.914 0.132 0.000 2.427 241 V HA 0.038 4.158 4.120 -0.001 0.000 0.286 241 V C 0.881 176.958 176.094 -0.029 0.000 1.034 241 V CA -0.464 61.818 62.300 -0.030 0.000 0.893 241 V CB 1.635 33.431 31.823 -0.046 0.000 0.982 241 V HN 0.690 nan 8.190 nan 0.000 0.452 242 D N 3.173 123.365 120.400 -0.347 0.000 2.107 242 D HA 0.006 4.646 4.640 -0.001 0.000 0.204 242 D C 0.328 176.572 176.300 -0.093 0.000 0.978 242 D CA 1.106 54.909 54.000 -0.329 0.000 0.852 242 D CB 0.331 40.627 40.800 -0.840 0.000 1.008 242 D HN 0.393 nan 8.370 nan 0.000 0.458 243 I N 0.908 121.399 120.570 -0.131 0.000 2.447 243 I HA 0.495 4.665 4.170 -0.001 0.000 0.287 243 I C 0.582 176.602 176.117 -0.162 0.000 1.023 243 I CA -0.725 60.500 61.300 -0.125 0.000 1.083 243 I CB 1.151 39.047 38.000 -0.172 0.000 1.245 243 I HN 0.079 nan 8.210 nan 0.000 0.434 244 G N 7.720 116.454 108.800 -0.110 0.000 2.661 244 G HA2 0.183 4.143 3.960 -0.001 0.000 0.272 244 G HA3 0.183 4.143 3.960 -0.001 0.000 0.272 244 G C -2.428 172.407 174.900 -0.109 0.000 1.296 244 G CA -0.725 44.315 45.100 -0.100 0.000 0.998 244 G HN 0.565 nan 8.290 nan 0.000 0.553 245 P HA 0.175 nan 4.420 nan 0.000 0.266 245 P C -0.155 177.210 177.300 0.107 0.000 1.215 245 P CA 0.583 63.662 63.100 -0.035 0.000 0.763 245 P CB 1.158 32.759 31.700 -0.164 0.000 0.806 246 T N 1.790 116.428 114.554 0.140 0.000 2.653 246 T HA 0.471 4.821 4.350 -0.001 0.000 0.306 246 T C -1.532 173.146 174.700 -0.037 0.000 1.426 246 T CA -0.776 61.377 62.100 0.087 0.000 1.008 246 T CB 1.308 70.139 68.868 -0.061 0.000 1.692 246 T HN 0.479 nan 8.240 nan 0.000 0.483 247 R N 0.544 120.978 120.500 -0.110 0.000 2.637 247 R HA 0.662 5.001 4.340 -0.001 0.000 0.291 247 R C -1.080 175.134 176.300 -0.144 0.000 0.963 247 R CA -0.375 55.636 56.100 -0.147 0.000 0.901 247 R CB 0.792 31.021 30.300 -0.118 0.000 1.160 247 R HN 0.790 nan 8.270 nan 0.000 0.457 248 H N 1.252 120.233 119.070 -0.149 0.000 2.505 248 H HA 0.247 4.802 4.556 -0.001 0.000 0.351 248 H C 1.007 176.170 175.328 -0.276 0.000 1.151 248 H CA 0.256 56.157 56.048 -0.245 0.000 1.339 248 H CB 2.098 31.675 29.762 -0.309 0.000 1.483 248 H HN 0.927 nan 8.280 nan 0.000 0.558 249 G N 1.451 110.087 108.800 -0.273 0.000 2.395 249 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.214 249 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.214 249 G C 0.161 174.853 174.900 -0.347 0.000 1.177 249 G CA -0.021 44.885 45.100 -0.324 0.000 0.794 249 G HN 0.434 nan 8.290 nan 0.000 0.532 250 V N 2.582 121.991 119.914 -0.841 0.000 2.539 250 V HA 0.162 4.282 4.120 -0.001 0.000 0.300 250 V C 1.776 177.552 176.094 -0.529 0.000 1.019 250 V CA 1.779 63.562 62.300 -0.862 0.000 1.160 250 V CB -0.197 30.866 31.823 -1.268 0.000 0.901 250 V HN 1.053 nan 8.190 nan 0.000 0.481 251 T N 2.255 116.620 114.554 -0.315 0.000 8.985 251 T HA -0.414 3.935 4.350 -0.001 0.000 0.339 251 T C 0.879 175.532 174.700 -0.078 0.000 1.929 251 T CA 1.587 63.530 62.100 -0.262 0.000 2.929 251 T CB -1.518 67.066 68.868 -0.472 0.000 2.454 251 T HN 1.136 nan 8.240 nan 0.000 1.140 252 R N 0.186 120.657 120.500 -0.048 0.000 4.016 252 R HA -0.130 4.210 4.340 -0.001 0.000 0.385 252 R C 0.807 177.104 176.300 -0.004 0.000 1.158 252 R CA 0.992 57.066 56.100 -0.043 0.000 1.117 252 R CB -2.392 27.921 30.300 0.022 0.000 1.635 252 R HN 1.245 nan 8.270 nan 0.000 0.560 253 G N 0.703 109.548 108.800 0.075 0.000 2.358 253 G HA2 0.354 4.313 3.960 -0.001 0.000 0.273 253 G HA3 0.354 4.313 3.960 -0.001 0.000 0.273 253 G C 0.434 175.469 174.900 0.226 0.000 1.215 253 G CA -0.352 44.913 45.100 0.275 0.000 0.910 253 G HN 0.255 nan 8.290 nan 0.000 0.467 254 C N 1.584 120.990 119.300 0.175 0.000 2.652 254 C HA 0.744 5.203 4.460 -0.001 0.000 0.412 254 C C 1.077 176.206 174.990 0.231 0.000 1.294 254 C CA -0.104 58.983 59.018 0.114 0.000 2.127 254 C CB 0.466 28.277 27.740 0.119 0.000 2.691 254 C HN 0.906 nan 8.230 nan 0.000 0.615 255 T N 1.672 116.269 114.554 0.072 0.000 2.693 255 T HA 0.662 5.011 4.350 -0.001 0.000 0.304 255 T C -1.904 172.712 174.700 -0.139 0.000 1.471 255 T CA -0.416 61.690 62.100 0.009 0.000 0.993 255 T CB 0.742 69.513 68.868 -0.162 0.000 1.554 255 T HN 0.579 nan 8.240 nan 0.000 0.496 256 I N 2.017 122.489 120.570 -0.164 0.000 2.644 256 I HA 0.407 4.577 4.170 -0.001 0.000 0.291 256 I C -1.594 174.393 176.117 -0.216 0.000 1.180 256 I CA -0.891 60.279 61.300 -0.217 0.000 1.040 256 I CB 2.163 40.086 38.000 -0.129 0.000 1.255 256 I HN 0.555 nan 8.210 nan 0.000 0.422 257 Y N 4.159 124.239 120.300 -0.368 0.000 2.331 257 Y HA 0.792 5.341 4.550 -0.001 0.000 0.338 257 Y C 0.362 175.823 175.900 -0.732 0.000 0.992 257 Y CA -1.159 56.599 58.100 -0.570 0.000 1.121 257 Y CB 1.829 39.965 38.460 -0.538 0.000 1.184 257 Y HN 0.610 nan 8.280 nan 0.000 0.469 258 A N 3.176 125.478 122.820 -0.862 0.000 2.530 258 A HA 0.817 5.137 4.320 -0.001 0.000 0.288 258 A C -1.766 175.286 177.584 -0.885 0.000 1.172 258 A CA -0.737 50.805 52.037 -0.824 0.000 0.733 258 A CB 1.610 20.206 19.000 -0.673 0.000 1.320 258 A HN 0.679 nan 8.150 nan 0.000 0.419 259 W N 1.141 122.350 121.300 -0.151 0.000 2.666 259 W HA 0.399 5.058 4.660 -0.001 0.000 0.334 259 W C -0.800 175.712 176.519 -0.012 0.000 1.051 259 W CA -0.370 56.943 57.345 -0.052 0.000 1.224 259 W CB 1.885 31.289 29.460 -0.092 0.000 1.405 259 W HN 0.941 nan 8.180 nan 0.000 0.513 260 D N 1.464 121.955 120.400 0.151 0.000 2.348 260 D HA 0.234 4.873 4.640 -0.001 0.000 0.249 260 D C -1.847 174.220 176.300 -0.388 0.000 1.110 260 D CA -1.785 51.898 54.000 -0.529 0.000 0.967 260 D CB 1.114 41.574 40.800 -0.566 0.000 1.139 260 D HN -0.058 nan 8.370 nan 0.000 0.466 261 P HA -0.132 nan 4.420 nan 0.000 0.219 261 P C 0.721 177.938 177.300 -0.140 0.000 1.145 261 P CA 1.427 64.359 63.100 -0.280 0.000 0.813 261 P CB 0.155 31.706 31.700 -0.249 0.000 0.771 262 S N -2.914 112.724 115.700 -0.103 0.000 2.540 262 S HA 0.364 4.833 4.470 -0.001 0.000 0.218 262 S C 1.497 176.075 174.600 -0.036 0.000 0.977 262 S CA 0.425 58.599 58.200 -0.043 0.000 0.918 262 S CB 0.150 63.353 63.200 0.005 0.000 0.806 262 S HN 0.338 nan 8.310 nan 0.000 0.496 263 G N 2.089 110.875 108.800 -0.023 0.000 2.176 263 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.232 263 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.232 263 G C -0.335 174.678 174.900 0.188 0.000 0.986 263 G CA -0.610 44.479 45.100 -0.018 0.000 0.643 263 G HN 0.526 nan 8.290 nan 0.000 0.522 264 N N 0.837 119.660 118.700 0.206 0.000 2.420 264 N HA 0.388 5.127 4.740 -0.001 0.000 0.262 264 N C 0.459 176.174 175.510 0.343 0.000 1.144 264 N CA -0.401 52.802 53.050 0.254 0.000 0.952 264 N CB 0.619 39.266 38.487 0.266 0.000 1.081 264 N HN 0.407 nan 8.380 nan 0.000 0.480 265 R N 3.194 123.834 120.500 0.233 0.000 2.491 265 R HA 0.210 4.550 4.340 -0.001 0.000 0.283 265 R C -0.876 175.485 176.300 0.103 0.000 1.072 265 R CA -0.093 55.948 56.100 -0.099 0.000 1.048 265 R CB 0.298 30.340 30.300 -0.429 0.000 0.983 265 R HN 0.545 nan 8.270 nan 0.000 0.450 266 F N 0.169 120.098 119.950 -0.034 0.000 2.640 266 F HA 0.598 5.124 4.527 -0.001 0.000 0.324 266 F C -1.098 174.759 175.800 0.095 0.000 1.077 266 F CA -1.147 56.948 58.000 0.159 0.000 0.965 266 F CB 1.387 40.565 39.000 0.296 0.000 1.351 266 F HN 0.503 nan 8.300 nan 0.000 0.487 267 E N 0.370 120.800 120.200 0.384 0.000 2.314 267 E HA 0.503 4.852 4.350 -0.001 0.000 0.272 267 E C -1.832 175.071 176.600 0.505 0.000 0.884 267 E CA -0.991 55.573 56.400 0.274 0.000 0.753 267 E CB 2.406 32.253 29.700 0.245 0.000 1.213 267 E HN 0.875 nan 8.360 nan 0.000 0.432 268 T N 1.600 116.376 114.554 0.370 0.000 2.833 268 T HA 0.610 4.960 4.350 -0.001 0.000 0.297 268 T C -0.578 174.345 174.700 0.371 0.000 1.015 268 T CA -0.710 61.616 62.100 0.377 0.000 0.963 268 T CB -0.014 69.000 68.868 0.244 0.000 0.955 268 T HN 0.388 nan 8.240 nan 0.000 0.449 269 F N 2.453 122.518 119.950 0.191 0.000 2.675 269 F HA 0.959 5.485 4.527 -0.001 0.000 0.324 269 F C -1.514 174.389 175.800 0.172 0.000 1.106 269 F CA -2.001 56.102 58.000 0.172 0.000 0.970 269 F CB 1.865 40.990 39.000 0.208 0.000 1.385 269 F HN 0.763 nan 8.300 nan 0.000 0.489 270 M N 1.070 120.448 119.600 -0.370 0.000 2.603 270 M HA 0.890 5.370 4.480 -0.001 0.000 0.275 270 M C -0.473 175.748 176.300 -0.132 0.000 1.226 270 M CA -0.026 55.002 55.300 -0.453 0.000 0.870 270 M CB 1.516 34.032 32.600 -0.140 0.000 1.716 270 M HN 2.238 nan 8.290 nan 0.000 0.482 271 G N -0.373 108.364 108.800 -0.106 0.000 2.610 271 G HA2 0.564 4.523 3.960 -0.001 0.000 0.304 271 G HA3 0.564 4.523 3.960 -0.001 0.000 0.304 271 G C 0.108 175.034 174.900 0.043 0.000 1.309 271 G CA 0.035 45.139 45.100 0.006 0.000 0.906 271 G HN 3.126 nan 8.290 nan 0.000 0.521 272 G N -2.604 106.191 108.800 -0.008 0.000 2.497 272 G HA2 0.577 4.537 3.960 -0.001 0.000 0.686 272 G HA3 0.577 4.537 3.960 -0.001 0.000 0.686 272 G C -0.133 174.622 174.900 -0.241 0.000 1.288 272 G CA 0.295 45.331 45.100 -0.107 0.000 0.899 272 G HN 2.310 nan 8.290 nan 0.000 0.608 273 Y N -1.010 119.177 120.300 -0.188 0.000 2.421 273 Y HA 0.816 5.365 4.550 -0.001 0.000 0.366 273 Y C 0.850 176.457 175.900 -0.488 0.000 1.360 273 Y CA -0.720 57.201 58.100 -0.298 0.000 1.663 273 Y CB 0.708 39.141 38.460 -0.045 0.000 1.677 273 Y HN 0.571 nan 8.280 nan 0.000 0.584 274 H N 0.975 120.294 119.070 0.415 0.000 2.541 274 H HA 0.315 4.870 4.556 -0.001 0.000 0.246 274 H C -2.761 172.727 175.328 0.267 0.000 1.341 274 H CA -1.967 54.230 56.048 0.247 0.000 1.469 274 H CB 0.439 30.329 29.762 0.214 0.000 1.472 274 H HN 0.476 nan 8.280 nan 0.000 0.503 275 P HA 0.169 nan 4.420 nan 0.000 0.277 275 P C -0.672 176.514 177.300 -0.189 0.000 1.240 275 P CA -0.146 63.128 63.100 0.289 0.000 0.798 275 P CB 1.481 33.509 31.700 0.546 0.000 0.979 276 Y N 0.497 120.509 120.300 -0.479 0.000 2.598 276 Y HA 0.309 4.859 4.550 -0.000 0.000 0.340 276 Y C -1.286 174.303 175.900 -0.519 0.000 1.038 276 Y CA -2.145 55.717 58.100 -0.398 0.000 1.100 276 Y CB 1.266 39.388 38.460 -0.564 0.000 1.281 276 Y HN 0.228 nan 8.280 nan 0.000 0.488 277 P HA -0.166 nan 4.420 nan 0.000 0.222 277 P C 0.499 177.577 177.300 -0.371 0.000 1.142 277 P CA 1.819 64.373 63.100 -0.909 0.000 0.788 277 P CB 0.204 31.607 31.700 -0.494 0.000 0.767 278 D N -2.917 117.409 120.400 -0.124 0.000 2.340 278 D HA -0.099 4.540 4.640 -0.001 0.000 0.220 278 D C 0.322 176.785 176.300 0.271 0.000 1.039 278 D CA -0.097 53.937 54.000 0.057 0.000 0.866 278 D CB -0.544 40.302 40.800 0.076 0.000 0.913 278 D HN 0.239 nan 8.370 nan 0.000 0.523 279 Y N 0.951 121.291 120.300 0.066 0.000 2.301 279 Y HA 0.174 4.723 4.550 -0.002 0.000 0.325 279 Y C 1.202 177.188 175.900 0.144 0.000 1.203 279 Y CA -0.919 57.260 58.100 0.132 0.000 1.255 279 Y CB 1.085 39.681 38.460 0.228 0.000 1.232 279 Y HN -0.250 nan 8.280 nan 0.000 0.501 280 E N 4.470 124.799 120.200 0.215 0.000 2.283 280 E HA 0.178 4.527 4.350 -0.001 0.000 0.278 280 E C -2.216 174.488 176.600 0.173 0.000 1.027 280 E CA -1.752 54.740 56.400 0.154 0.000 0.843 280 E CB 0.993 30.730 29.700 0.062 0.000 1.062 280 E HN 0.373 nan 8.360 nan 0.000 0.401 281 P HA 0.104 nan 4.420 nan 0.000 0.269 281 P C -0.317 177.053 177.300 0.117 0.000 1.215 281 P CA 0.007 63.221 63.100 0.189 0.000 0.780 281 P CB 0.778 32.594 31.700 0.193 0.000 0.898 282 L N 1.230 122.526 121.223 0.122 0.000 2.360 282 L HA 0.412 4.751 4.340 -0.001 0.000 0.271 282 L C 0.729 177.652 176.870 0.088 0.000 1.057 282 L CA -0.425 54.444 54.840 0.047 0.000 0.803 282 L CB 1.192 43.273 42.059 0.037 0.000 1.207 282 L HN 0.381 nan 8.230 nan 0.000 0.445 283 S N 0.001 115.694 115.700 -0.011 0.000 2.542 283 S HA 0.603 5.073 4.470 -0.001 0.000 0.293 283 S C -1.591 172.961 174.600 -0.081 0.000 1.089 283 S CA -0.606 57.629 58.200 0.058 0.000 0.961 283 S CB 1.519 64.746 63.200 0.045 0.000 1.062 283 S HN 0.361 nan 8.310 nan 0.000 0.483 284 W N 1.635 122.961 121.300 0.044 0.000 2.702 284 W HA 0.455 5.114 4.660 -0.001 0.000 0.331 284 W C 0.431 177.012 176.519 0.103 0.000 1.049 284 W CA -0.644 56.740 57.345 0.065 0.000 1.230 284 W CB 1.128 30.634 29.460 0.077 0.000 1.408 284 W HN 0.677 nan 8.180 nan 0.000 0.492 285 T N -0.819 113.896 114.554 0.268 0.000 2.898 285 T HA 0.002 4.352 4.350 -0.001 0.000 0.301 285 T C 0.601 175.487 174.700 0.310 0.000 1.049 285 T CA -0.200 62.039 62.100 0.232 0.000 1.095 285 T CB 0.896 69.858 68.868 0.157 0.000 0.976 285 T HN 0.476 nan 8.240 nan 0.000 0.539 286 Y N 2.298 122.690 120.300 0.154 0.000 2.128 286 Y HA -0.184 4.365 4.550 -0.001 0.000 0.284 286 Y C 2.186 178.210 175.900 0.206 0.000 1.154 286 Y CA 2.474 60.660 58.100 0.142 0.000 1.149 286 Y CB -0.634 37.865 38.460 0.065 0.000 0.976 286 Y HN 0.937 nan 8.280 nan 0.000 0.505 287 D N -1.123 119.403 120.400 0.211 0.000 2.178 287 D HA -0.242 4.397 4.640 -0.001 0.000 0.201 287 D C 1.524 177.875 176.300 0.085 0.000 0.980 287 D CA 1.641 55.708 54.000 0.113 0.000 0.842 287 D CB -0.718 40.172 40.800 0.151 0.000 0.948 287 D HN 0.353 nan 8.370 nan 0.000 0.472 288 N N -1.152 117.643 118.700 0.158 0.000 2.276 288 N HA -0.034 4.705 4.740 -0.001 0.000 0.212 288 N C 0.372 176.035 175.510 0.255 0.000 1.127 288 N CA -0.290 52.876 53.050 0.193 0.000 0.834 288 N CB -0.169 38.456 38.487 0.230 0.000 1.014 288 N HN 0.171 nan 8.380 nan 0.000 0.491 289 F N 1.702 121.655 119.950 0.005 0.000 2.365 289 F HA 0.051 4.577 4.527 -0.001 0.000 0.300 289 F C 2.053 177.809 175.800 -0.073 0.000 1.090 289 F CA 0.684 58.658 58.000 -0.042 0.000 1.408 289 F CB -0.120 38.798 39.000 -0.137 0.000 1.060 289 F HN 0.072 nan 8.300 nan 0.000 0.534 290 A N -0.132 122.562 122.820 -0.210 0.000 1.933 290 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 290 A C 2.275 179.721 177.584 -0.230 0.000 1.175 290 A CA 1.764 53.653 52.037 -0.247 0.000 0.628 290 A CB -0.868 18.066 19.000 -0.109 0.000 0.814 290 A HN 0.561 nan 8.150 nan 0.000 0.444 291 Q N -0.905 118.829 119.800 -0.110 0.000 2.172 291 Q HA -0.072 4.267 4.340 -0.001 0.000 0.200 291 Q C 1.996 177.924 176.000 -0.120 0.000 0.964 291 Q CA 1.147 56.936 55.803 -0.024 0.000 0.855 291 Q CB -0.344 28.500 28.738 0.178 0.000 0.918 291 Q HN 0.621 nan 8.270 nan 0.000 0.444 292 G N 0.992 109.533 108.800 -0.431 0.000 2.448 292 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.218 292 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.218 292 G C 1.272 175.727 174.900 -0.742 0.000 1.135 292 G CA 0.127 44.567 45.100 -1.099 0.000 0.784 292 G HN 0.267 nan 8.290 nan 0.000 0.543 293 L N 0.101 120.945 121.223 -0.631 0.000 2.056 293 L HA 0.224 4.563 4.340 -0.001 0.000 0.202 293 L C -0.097 176.656 176.870 -0.195 0.000 1.086 293 L CA 1.339 55.926 54.840 -0.422 0.000 0.758 293 L CB -0.472 41.230 42.059 -0.595 0.000 0.912 293 L HN 0.054 nan 8.230 nan 0.000 0.446 294 D N -1.756 118.518 120.400 -0.209 0.000 2.256 294 D HA 0.054 4.694 4.640 -0.001 0.000 0.240 294 D C 0.119 176.373 176.300 -0.078 0.000 1.062 294 D CA -0.329 53.584 54.000 -0.145 0.000 0.832 294 D CB 1.995 42.712 40.800 -0.138 0.000 1.135 294 D HN 0.123 nan 8.370 nan 0.000 0.484 295 Y N 6.031 126.239 120.300 -0.154 0.000 2.205 295 Y HA 0.115 4.664 4.550 -0.001 0.000 0.292 295 Y C -0.996 174.865 175.900 -0.066 0.000 1.119 295 Y CA 1.076 59.118 58.100 -0.095 0.000 1.117 295 Y CB -0.743 37.671 38.460 -0.076 0.000 1.037 295 Y HN 0.338 nan 8.280 nan 0.000 0.510 296 P HA -0.217 nan 4.420 nan 0.000 0.215 296 P C 0.031 177.214 177.300 -0.196 0.000 1.163 296 P CA 1.623 64.627 63.100 -0.161 0.000 0.894 296 P CB -0.070 31.604 31.700 -0.044 0.000 0.791 297 Q N 0.000 119.719 119.800 -0.135 0.000 2.315 297 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 297 Q CA 0.000 55.733 55.803 -0.117 0.000 1.022 297 Q CB 0.000 28.687 28.738 -0.085 0.000 1.108 297 Q HN 0.000 nan 8.270 nan 0.000 0.481