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 3hq0_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 0.000 177.608 177.584 0.040 0.000 1.274 2 A CA 0.000 52.056 52.037 0.032 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 M N 2.676 122.300 119.600 0.041 0.000 2.084 3 M HA 0.457 4.936 4.480 -0.001 0.000 0.351 3 M C 0.375 176.679 176.300 0.006 0.000 1.240 3 M CA 0.304 55.621 55.300 0.029 0.000 1.083 3 M CB 0.270 32.889 32.600 0.032 0.000 1.593 3 M HN 1.061 nan 8.290 nan 0.000 0.463 4 T N -0.197 114.352 114.554 -0.007 0.000 2.831 4 T HA 0.877 5.226 4.350 -0.001 0.000 0.287 4 T C 0.657 175.338 174.700 -0.030 0.000 1.070 4 T CA -0.049 62.043 62.100 -0.014 0.000 1.010 4 T CB 1.636 70.499 68.868 -0.008 0.000 1.264 4 T HN 0.861 nan 8.240 nan 0.000 0.532 5 G N 0.327 109.111 108.800 -0.026 0.000 2.629 5 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.313 5 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.313 5 G C -0.071 174.803 174.900 -0.045 0.000 1.217 5 G CA 0.106 45.187 45.100 -0.032 0.000 0.994 5 G HN 1.562 nan 8.290 nan 0.000 0.549 6 V N 2.689 122.562 119.914 -0.069 0.000 2.427 6 V HA 0.362 4.481 4.120 -0.001 0.000 0.268 6 V C 1.737 177.764 176.094 -0.111 0.000 1.046 6 V CA 0.415 62.668 62.300 -0.077 0.000 0.970 6 V CB 0.933 32.702 31.823 -0.091 0.000 1.001 6 V HN 0.583 nan 8.190 nan 0.000 0.476 7 L N 4.681 125.872 121.223 -0.054 0.000 2.084 7 L HA 0.244 4.583 4.340 -0.001 0.000 0.202 7 L C 1.171 178.038 176.870 -0.004 0.000 1.074 7 L CA 0.942 55.757 54.840 -0.042 0.000 0.757 7 L CB -0.142 41.895 42.059 -0.037 0.000 0.918 7 L HN 0.782 nan 8.230 nan 0.000 0.444 8 R N -0.916 119.635 120.500 0.085 0.000 2.780 8 R HA 0.320 4.659 4.340 -0.001 0.000 0.280 8 R C -3.221 173.258 176.300 0.298 0.000 1.016 8 R CA -1.550 54.659 56.100 0.181 0.000 0.854 8 R CB 0.237 30.579 30.300 0.071 0.000 1.293 8 R HN -0.305 nan 8.270 nan 0.000 0.483 9 P HA 0.123 nan 4.420 nan 0.000 0.263 9 P C 0.215 177.406 177.300 -0.182 0.000 1.195 9 P CA 0.807 63.850 63.100 -0.095 0.000 0.762 9 P CB 0.673 32.391 31.700 0.029 0.000 0.799 10 G N 2.375 110.970 108.800 -0.341 0.000 2.641 10 G HA2 0.074 4.034 3.960 -0.001 0.000 0.207 10 G HA3 0.074 4.034 3.960 -0.001 0.000 0.207 10 G C 0.058 174.910 174.900 -0.080 0.000 1.137 10 G CA 0.362 45.392 45.100 -0.118 0.000 0.824 10 G HN 0.734 nan 8.290 nan 0.000 0.547 11 H N -2.818 116.112 119.070 -0.233 0.000 3.024 11 H HA 0.647 5.203 4.556 -0.001 0.000 0.324 11 H C -1.739 173.344 175.328 -0.408 0.000 1.347 11 H CA -0.827 55.099 56.048 -0.204 0.000 1.182 11 H CB 1.400 31.130 29.762 -0.054 0.000 1.889 11 H HN 0.289 nan 8.280 nan 0.000 0.528 12 A N 2.094 124.861 122.820 -0.088 0.000 2.375 12 A HA 0.316 4.635 4.320 -0.001 0.000 0.295 12 A C -0.896 176.387 177.584 -0.501 0.000 1.066 12 A CA -0.710 51.232 52.037 -0.158 0.000 0.722 12 A CB 2.127 21.194 19.000 0.113 0.000 1.206 12 A HN 0.684 nan 8.150 nan 0.000 0.435 13 Q N 2.449 121.821 119.800 -0.713 0.000 2.340 13 Q HA 0.617 4.956 4.340 -0.001 0.000 0.259 13 Q C -1.456 174.153 176.000 -0.652 0.000 0.964 13 Q CA -0.365 54.922 55.803 -0.860 0.000 0.900 13 Q CB 1.290 29.259 28.738 -1.281 0.000 1.228 13 Q HN 0.553 nan 8.270 nan 0.000 0.449 14 V N 4.126 123.687 119.914 -0.588 0.000 2.769 14 V HA 0.525 4.644 4.120 -0.001 0.000 0.312 14 V C -0.228 175.724 176.094 -0.236 0.000 1.058 14 V CA -0.877 61.209 62.300 -0.356 0.000 0.952 14 V CB 1.970 33.609 31.823 -0.306 0.000 1.019 14 V HN 0.792 nan 8.190 nan 0.000 0.445 15 R N 1.908 122.332 120.500 -0.127 0.000 2.312 15 R HA 0.663 5.003 4.340 -0.001 0.000 0.311 15 R C -0.775 175.516 176.300 -0.015 0.000 1.004 15 R CA -0.407 55.649 56.100 -0.073 0.000 0.902 15 R CB 1.665 31.933 30.300 -0.053 0.000 1.073 15 R HN 0.654 nan 8.270 nan 0.000 0.457 16 V N 0.652 120.569 119.914 0.004 0.000 2.815 16 V HA 0.313 4.432 4.120 -0.001 0.000 0.314 16 V C 0.600 176.707 176.094 0.022 0.000 1.064 16 V CA -0.961 61.362 62.300 0.038 0.000 0.952 16 V CB 1.623 33.499 31.823 0.089 0.000 1.020 16 V HN 0.515 nan 8.190 nan 0.000 0.439 17 L N 1.859 123.092 121.223 0.016 0.000 2.068 17 L HA 0.226 4.565 4.340 -0.001 0.000 0.204 17 L C 1.303 178.182 176.870 0.015 0.000 1.076 17 L CA 1.429 56.273 54.840 0.007 0.000 0.753 17 L CB -0.919 41.136 42.059 -0.006 0.000 0.910 17 L HN 0.990 nan 8.230 nan 0.000 0.439 18 N N 0.374 119.089 118.700 0.024 0.000 2.524 18 N HA 0.079 4.819 4.740 -0.001 0.000 0.261 18 N C 0.853 176.400 175.510 0.063 0.000 0.998 18 N CA -0.322 52.749 53.050 0.034 0.000 0.915 18 N CB 0.896 39.398 38.487 0.025 0.000 1.187 18 N HN -0.024 nan 8.380 nan 0.000 0.507 19 L N 2.949 124.212 121.223 0.066 0.000 2.043 19 L HA -0.138 4.201 4.340 -0.001 0.000 0.212 19 L C 1.793 178.738 176.870 0.125 0.000 1.075 19 L CA 1.922 56.819 54.840 0.095 0.000 0.752 19 L CB -0.649 41.454 42.059 0.074 0.000 0.891 19 L HN 0.715 nan 8.230 nan 0.000 0.432 20 E N 0.078 120.338 120.200 0.099 0.000 2.077 20 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 20 E C 1.901 178.586 176.600 0.143 0.000 0.989 20 E CA 1.511 57.977 56.400 0.110 0.000 0.800 20 E CB -0.138 29.603 29.700 0.069 0.000 0.746 20 E HN 0.749 nan 8.360 nan 0.000 0.452 21 E N 0.131 120.401 120.200 0.117 0.000 2.208 21 E HA -0.058 4.291 4.350 -0.001 0.000 0.193 21 E C 2.134 178.853 176.600 0.198 0.000 0.988 21 E CA 1.066 57.550 56.400 0.140 0.000 0.828 21 E CB -0.408 29.334 29.700 0.072 0.000 0.763 21 E HN 0.147 nan 8.360 nan 0.000 0.478 22 G N 1.946 110.859 108.800 0.189 0.000 2.418 22 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.217 22 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.217 22 G C 1.620 176.747 174.900 0.378 0.000 1.158 22 G CA 0.935 46.198 45.100 0.271 0.000 0.771 22 G HN 0.217 nan 8.290 nan 0.000 0.545 23 I N 0.058 120.845 120.570 0.360 0.000 2.142 23 I HA -0.189 3.981 4.170 -0.001 0.000 0.240 23 I C 2.523 178.845 176.117 0.343 0.000 1.078 23 I CA 1.673 63.245 61.300 0.454 0.000 1.343 23 I CB -0.468 37.741 38.000 0.348 0.000 1.046 23 I HN 0.256 nan 8.210 nan 0.000 0.405 24 H N 0.964 120.143 119.070 0.182 0.000 2.289 24 H HA -0.303 4.252 4.556 -0.001 0.000 0.296 24 H C 2.078 177.424 175.328 0.030 0.000 1.091 24 H CA 2.348 58.459 56.048 0.105 0.000 1.274 24 H CB -0.490 29.321 29.762 0.082 0.000 1.364 24 H HN 0.287 nan 8.280 nan 0.000 0.490 25 F N -0.013 119.841 119.950 -0.161 0.000 2.069 25 F HA -0.264 4.262 4.527 -0.001 0.000 0.298 25 F C 1.782 177.257 175.800 -0.542 0.000 1.113 25 F CA 1.701 59.466 58.000 -0.392 0.000 1.214 25 F CB -0.767 37.991 39.000 -0.404 0.000 0.978 25 F HN 0.202 nan 8.300 nan 0.000 0.474 26 Y N -0.002 120.149 120.300 -0.247 0.000 2.352 26 Y HA -0.057 4.493 4.550 -0.001 0.000 0.292 26 Y C 2.699 178.207 175.900 -0.653 0.000 1.136 26 Y CA 1.406 59.129 58.100 -0.629 0.000 1.227 26 Y CB -0.566 37.390 38.460 -0.840 0.000 0.991 26 Y HN 0.044 nan 8.280 nan 0.000 0.545 27 R N -0.159 120.220 120.500 -0.200 0.000 2.090 27 R HA -0.014 4.326 4.340 -0.001 0.000 0.219 27 R C 1.372 177.619 176.300 -0.089 0.000 1.100 27 R CA 1.249 57.380 56.100 0.051 0.000 0.991 27 R CB -0.070 30.428 30.300 0.331 0.000 0.893 27 R HN 0.425 nan 8.270 nan 0.000 0.443 28 N N -0.897 117.611 118.700 -0.319 0.000 2.409 28 N HA -0.028 4.712 4.740 -0.001 0.000 0.174 28 N C 1.435 176.563 175.510 -0.637 0.000 1.037 28 N CA 0.225 52.987 53.050 -0.480 0.000 0.898 28 N CB 0.650 38.822 38.487 -0.524 0.000 1.010 28 N HN -0.061 nan 8.380 nan 0.000 0.445 29 V N 0.675 120.127 119.914 -0.769 0.000 2.403 29 V HA -0.014 4.105 4.120 -0.001 0.000 0.239 29 V C 1.897 177.518 176.094 -0.788 0.000 1.041 29 V CA 0.725 62.531 62.300 -0.824 0.000 1.051 29 V CB -0.389 30.704 31.823 -1.216 0.000 0.704 29 V HN 0.171 nan 8.190 nan 0.000 0.472 30 L N 1.562 122.196 121.223 -0.982 0.000 2.156 30 L HA 0.265 4.604 4.340 -0.001 0.000 0.208 30 L C 1.512 178.088 176.870 -0.491 0.000 1.095 30 L CA 1.986 56.378 54.840 -0.747 0.000 0.770 30 L CB -0.717 40.816 42.059 -0.877 0.000 0.914 30 L HN 0.606 nan 8.230 nan 0.000 0.439 31 G N -0.700 107.838 108.800 -0.437 0.000 2.165 31 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.226 31 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.226 31 G C -0.229 174.645 174.900 -0.044 0.000 1.035 31 G CA 0.169 45.135 45.100 -0.224 0.000 0.744 31 G HN 0.236 nan 8.290 nan 0.000 0.501 32 L N 0.015 121.177 121.223 -0.100 0.000 2.418 32 L HA 0.594 4.934 4.340 -0.001 0.000 0.265 32 L C 0.942 177.988 176.870 0.293 0.000 1.143 32 L CA -0.677 54.192 54.840 0.048 0.000 0.809 32 L CB 1.693 43.678 42.059 -0.124 0.000 1.124 32 L HN 0.022 nan 8.230 nan 0.000 0.456 33 V N 2.095 122.195 119.914 0.310 0.000 2.368 33 V HA 0.171 4.290 4.120 -0.001 0.000 0.266 33 V C 0.435 176.666 176.094 0.229 0.000 1.045 33 V CA -0.751 61.700 62.300 0.250 0.000 0.899 33 V CB 0.789 32.718 31.823 0.176 0.000 1.006 33 V HN 0.727 nan 8.190 nan 0.000 0.470 34 E N 3.341 123.618 120.200 0.127 0.000 2.376 34 E HA 0.100 4.449 4.350 -0.001 0.000 0.266 34 E C 0.746 177.233 176.600 -0.188 0.000 1.009 34 E CA 0.374 56.585 56.400 -0.315 0.000 0.902 34 E CB 0.887 30.373 29.700 -0.357 0.000 0.972 34 E HN 0.864 nan 8.360 nan 0.000 0.439 35 T N 0.748 115.155 114.554 -0.245 0.000 3.091 35 T HA 0.473 4.822 4.350 -0.001 0.000 0.277 35 T C 0.287 174.906 174.700 -0.134 0.000 0.996 35 T CA 0.032 62.009 62.100 -0.206 0.000 0.897 35 T CB 0.741 69.373 68.868 -0.393 0.000 1.109 35 T HN 0.530 nan 8.240 nan 0.000 0.534 36 G N 0.873 109.609 108.800 -0.107 0.000 2.340 36 G HA2 0.511 4.471 3.960 -0.001 0.000 0.300 36 G HA3 0.511 4.471 3.960 -0.001 0.000 0.300 36 G C -2.167 172.753 174.900 0.034 0.000 1.488 36 G CA -1.257 43.814 45.100 -0.049 0.000 0.878 36 G HN 0.381 nan 8.290 nan 0.000 0.618 37 R N 0.661 121.169 120.500 0.013 0.000 2.510 37 R HA 0.492 4.831 4.340 -0.001 0.000 0.287 37 R C -0.866 175.469 176.300 0.059 0.000 1.084 37 R CA -0.910 55.257 56.100 0.111 0.000 0.934 37 R CB 2.100 32.431 30.300 0.051 0.000 1.201 37 R HN 0.748 nan 8.270 nan 0.000 0.431 38 D N 0.477 120.972 120.400 0.158 0.000 2.496 38 D HA 0.020 4.659 4.640 -0.001 0.000 0.283 38 D C 0.492 176.830 176.300 0.063 0.000 1.214 38 D CA -0.464 53.583 54.000 0.077 0.000 1.089 38 D CB 0.294 41.175 40.800 0.135 0.000 1.141 38 D HN 0.515 nan 8.370 nan 0.000 0.580 39 D N -2.092 118.335 120.400 0.045 0.000 2.289 39 D HA -0.108 4.531 4.640 -0.001 0.000 0.207 39 D C 1.432 177.755 176.300 0.038 0.000 0.966 39 D CA 0.722 54.742 54.000 0.032 0.000 0.868 39 D CB -0.383 40.428 40.800 0.019 0.000 0.943 39 D HN 0.404 nan 8.370 nan 0.000 0.514 40 Q N -0.151 119.680 119.800 0.052 0.000 2.444 40 Q HA 0.229 4.568 4.340 -0.001 0.000 0.206 40 Q C 0.823 176.846 176.000 0.037 0.000 0.948 40 Q CA 0.394 56.222 55.803 0.042 0.000 0.946 40 Q CB 0.443 29.207 28.738 0.044 0.000 1.027 40 Q HN 0.458 nan 8.270 nan 0.000 0.513 41 G N 1.657 110.487 108.800 0.049 0.000 2.171 41 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.238 41 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.238 41 G C -0.501 174.421 174.900 0.036 0.000 1.039 41 G CA -0.322 44.803 45.100 0.043 0.000 0.759 41 G HN 0.206 nan 8.290 nan 0.000 0.501 42 R N -0.766 119.765 120.500 0.051 0.000 2.445 42 R HA 0.698 5.037 4.340 -0.001 0.000 0.308 42 R C -0.163 176.159 176.300 0.038 0.000 0.961 42 R CA -0.772 55.314 56.100 -0.024 0.000 0.862 42 R CB 2.752 32.970 30.300 -0.136 0.000 1.144 42 R HN 0.310 nan 8.270 nan 0.000 0.447 43 V N 4.220 124.123 119.914 -0.018 0.000 2.472 43 V HA 0.425 4.544 4.120 -0.001 0.000 0.290 43 V C -1.262 174.760 176.094 -0.119 0.000 1.037 43 V CA -0.587 61.717 62.300 0.008 0.000 0.908 43 V CB 0.840 32.647 31.823 -0.026 0.000 0.985 43 V HN 0.589 nan 8.190 nan 0.000 0.454 44 Y N 6.646 126.792 120.300 -0.256 0.000 2.330 44 Y HA 0.678 5.227 4.550 -0.001 0.000 0.336 44 Y C -0.170 175.482 175.900 -0.413 0.000 1.036 44 Y CA -0.758 57.224 58.100 -0.197 0.000 1.125 44 Y CB 1.239 39.663 38.460 -0.059 0.000 1.194 44 Y HN 0.567 nan 8.280 nan 0.000 0.469 45 F N 1.774 121.779 119.950 0.092 0.000 2.631 45 F HA 0.727 5.253 4.527 -0.001 0.000 0.328 45 F C -0.372 175.474 175.800 0.077 0.000 1.067 45 F CA -1.225 56.817 58.000 0.071 0.000 0.969 45 F CB 2.367 41.414 39.000 0.079 0.000 1.332 45 F HN 0.329 nan 8.300 nan 0.000 0.490 46 K N -0.424 120.152 120.400 0.294 0.000 2.597 46 K HA 0.638 4.957 4.320 -0.001 0.000 0.282 46 K C -2.015 174.695 176.600 0.184 0.000 0.975 46 K CA -0.798 55.611 56.287 0.203 0.000 0.867 46 K CB 1.342 33.909 32.500 0.112 0.000 1.465 46 K HN 0.625 nan 8.250 nan 0.000 0.417 47 C N 2.659 122.046 119.300 0.144 0.000 2.601 47 C HA 0.182 4.641 4.460 -0.001 0.000 0.409 47 C C 1.990 177.018 174.990 0.063 0.000 1.293 47 C CA -0.556 58.519 59.018 0.095 0.000 2.101 47 C CB -0.468 27.291 27.740 0.032 0.000 2.639 47 C HN 1.046 nan 8.230 nan 0.000 0.592 48 W N 1.844 123.186 121.300 0.070 0.000 2.325 48 W HA -0.157 4.503 4.660 -0.001 0.000 0.299 48 W C 0.987 177.548 176.519 0.069 0.000 1.215 48 W CA 1.945 59.330 57.345 0.066 0.000 1.244 48 W CB -0.767 28.731 29.460 0.063 0.000 1.140 48 W HN 0.672 nan 8.180 nan 0.000 0.523 49 D N 0.708 120.499 120.400 -1.015 0.000 2.347 49 D HA -0.006 4.633 4.640 -0.001 0.000 0.213 49 D C 0.459 176.538 176.300 -0.369 0.000 0.985 49 D CA 0.376 53.795 54.000 -0.968 0.000 0.879 49 D CB 0.009 39.907 40.800 -1.502 0.000 0.919 49 D HN 0.253 nan 8.370 nan 0.000 0.526 50 E N -0.500 119.568 120.200 -0.220 0.000 2.397 50 E HA 0.250 4.600 4.350 -0.001 0.000 0.254 50 E C 1.093 177.681 176.600 -0.020 0.000 1.231 50 E CA -0.192 56.158 56.400 -0.083 0.000 0.954 50 E CB 1.022 30.711 29.700 -0.017 0.000 1.024 50 E HN 0.052 nan 8.360 nan 0.000 0.481 51 R N 0.229 120.738 120.500 0.016 0.000 2.316 51 R HA 0.097 4.436 4.340 -0.001 0.000 0.201 51 R C -0.341 176.003 176.300 0.073 0.000 0.888 51 R CA -0.109 56.017 56.100 0.043 0.000 1.041 51 R CB 0.436 30.758 30.300 0.037 0.000 1.115 51 R HN 0.440 nan 8.270 nan 0.000 0.559 52 D N 0.452 120.906 120.400 0.090 0.000 2.339 52 D HA -0.023 4.617 4.640 -0.001 0.000 0.245 52 D C 1.023 177.418 176.300 0.158 0.000 1.115 52 D CA 0.063 54.146 54.000 0.138 0.000 0.917 52 D CB 0.590 41.490 40.800 0.167 0.000 1.192 52 D HN 0.069 nan 8.370 nan 0.000 0.428 53 H N 0.809 119.934 119.070 0.092 0.000 2.394 53 H HA -0.177 4.378 4.556 -0.001 0.000 0.297 53 H C -0.099 175.305 175.328 0.128 0.000 1.113 53 H CA 1.608 57.706 56.048 0.082 0.000 1.277 53 H CB 0.426 30.214 29.762 0.044 0.000 1.370 53 H HN 0.339 nan 8.280 nan 0.000 0.506 54 S N -1.950 113.858 115.700 0.181 0.000 2.547 54 S HA 0.367 4.836 4.470 -0.001 0.000 0.270 54 S C 0.365 175.107 174.600 0.237 0.000 1.150 54 S CA -0.332 57.974 58.200 0.177 0.000 0.850 54 S CB 1.324 64.724 63.200 0.333 0.000 1.118 54 S HN 0.456 nan 8.310 nan 0.000 0.461 55 C N -0.332 119.108 119.300 0.234 0.000 4.111 55 C HA 0.582 5.042 4.460 -0.001 0.000 0.443 55 C C -0.493 174.664 174.990 0.278 0.000 1.586 55 C CA -0.324 58.833 59.018 0.231 0.000 2.085 55 C CB -1.229 26.629 27.740 0.197 0.000 3.126 55 C HN 0.831 nan 8.230 nan 0.000 0.684 56 Y N 1.293 121.659 120.300 0.110 0.000 2.421 56 Y HA 0.790 5.339 4.550 -0.001 0.000 0.339 56 Y C -0.987 174.900 175.900 -0.023 0.000 0.996 56 Y CA -1.232 56.888 58.100 0.033 0.000 1.046 56 Y CB 1.319 39.816 38.460 0.063 0.000 1.226 56 Y HN 0.263 nan 8.280 nan 0.000 0.445 57 I N 7.622 127.927 120.570 -0.441 0.000 2.534 57 I HA 0.460 4.630 4.170 -0.001 0.000 0.288 57 I C -0.764 175.043 176.117 -0.517 0.000 1.077 57 I CA -0.888 60.134 61.300 -0.463 0.000 1.051 57 I CB 1.757 39.353 38.000 -0.674 0.000 1.234 57 I HN 0.508 nan 8.210 nan 0.000 0.425 58 I N 2.956 123.357 120.570 -0.281 0.000 2.607 58 I HA 0.753 4.923 4.170 -0.001 0.000 0.305 58 I C -0.555 175.475 176.117 -0.145 0.000 0.995 58 I CA -0.749 60.426 61.300 -0.209 0.000 1.148 58 I CB 2.029 40.016 38.000 -0.022 0.000 1.323 58 I HN 0.657 nan 8.210 nan 0.000 0.461 59 R N 3.338 123.767 120.500 -0.119 0.000 2.548 59 R HA 0.265 4.604 4.340 -0.001 0.000 0.280 59 R C -1.138 175.141 176.300 -0.035 0.000 1.061 59 R CA -0.566 55.487 56.100 -0.078 0.000 0.915 59 R CB 2.045 32.276 30.300 -0.115 0.000 1.210 59 R HN 0.890 nan 8.270 nan 0.000 0.442 60 E N 3.047 123.244 120.200 -0.005 0.000 2.351 60 E HA 0.374 4.723 4.350 -0.001 0.000 0.266 60 E C -1.280 175.318 176.600 -0.004 0.000 1.031 60 E CA 0.078 56.481 56.400 0.006 0.000 0.911 60 E CB 0.940 30.651 29.700 0.018 0.000 0.986 60 E HN 0.615 nan 8.360 nan 0.000 0.446 61 A N 4.036 126.853 122.820 -0.005 0.000 2.564 61 A HA 0.281 4.601 4.320 -0.001 0.000 0.288 61 A C -0.033 177.549 177.584 -0.003 0.000 1.164 61 A CA -0.673 51.360 52.037 -0.006 0.000 0.712 61 A CB 1.217 20.209 19.000 -0.014 0.000 1.303 61 A HN 0.676 nan 8.150 nan 0.000 0.418 62 D N 0.307 120.706 120.400 -0.002 0.000 2.218 62 D HA 0.035 4.674 4.640 -0.001 0.000 0.204 62 D C 0.964 177.262 176.300 -0.003 0.000 0.976 62 D CA 2.348 56.347 54.000 -0.001 0.000 0.853 62 D CB 0.062 40.862 40.800 0.000 0.000 0.939 62 D HN 0.768 nan 8.370 nan 0.000 0.481 63 T N -3.108 111.444 114.554 -0.004 0.000 2.903 63 T HA 0.762 5.111 4.350 -0.001 0.000 0.299 63 T C -0.259 174.439 174.700 -0.004 0.000 1.093 63 T CA -0.918 61.180 62.100 -0.004 0.000 1.002 63 T CB 2.325 71.193 68.868 0.000 0.000 1.127 63 T HN -0.042 nan 8.240 nan 0.000 0.488 64 A N 0.685 123.504 122.820 -0.002 0.000 2.296 64 A HA 0.969 5.289 4.320 -0.001 0.000 0.264 64 A C 0.985 178.572 177.584 0.006 0.000 1.097 64 A CA 0.230 52.270 52.037 0.005 0.000 0.811 64 A CB -0.326 18.681 19.000 0.011 0.000 1.072 64 A HN 2.377 nan 8.150 nan 0.000 0.495 65 G N -1.580 107.225 108.800 0.010 0.000 2.334 65 G HA2 0.305 4.264 3.960 -0.001 0.000 0.315 65 G HA3 0.305 4.264 3.960 -0.001 0.000 0.315 65 G C -1.037 173.852 174.900 -0.019 0.000 1.284 65 G CA -0.242 44.863 45.100 0.007 0.000 0.985 65 G HN 1.444 nan 8.290 nan 0.000 0.504 66 I N 0.547 121.110 120.570 -0.012 0.000 2.404 66 I HA 0.445 4.615 4.170 -0.001 0.000 0.293 66 I C 0.320 176.413 176.117 -0.041 0.000 0.992 66 I CA -1.109 60.161 61.300 -0.050 0.000 1.149 66 I CB 1.489 39.483 38.000 -0.010 0.000 1.315 66 I HN 0.599 nan 8.210 nan 0.000 0.446 67 D N 6.838 127.149 120.400 -0.147 0.000 2.144 67 D HA 0.064 4.703 4.640 -0.001 0.000 0.207 67 D C -0.344 176.013 176.300 0.094 0.000 0.970 67 D CA 1.724 55.677 54.000 -0.079 0.000 0.853 67 D CB 0.223 40.887 40.800 -0.227 0.000 1.007 67 D HN 0.427 nan 8.370 nan 0.000 0.469 68 F N -2.164 117.794 119.950 0.013 0.000 2.741 68 F HA 0.546 5.072 4.527 -0.001 0.000 0.311 68 F C -1.781 174.098 175.800 0.131 0.000 1.149 68 F CA -1.763 56.276 58.000 0.065 0.000 0.930 68 F CB 1.054 40.069 39.000 0.026 0.000 1.312 68 F HN -0.251 nan 8.300 nan 0.000 0.450 69 F N 1.351 121.473 119.950 0.286 0.000 2.539 69 F HA 0.790 5.316 4.527 -0.002 0.000 0.328 69 F C -0.165 175.710 175.800 0.124 0.000 1.148 69 F CA -0.620 57.454 58.000 0.123 0.000 0.940 69 F CB 1.626 40.591 39.000 -0.058 0.000 1.194 69 F HN 0.936 nan 8.300 nan 0.000 0.438 70 G N 4.503 113.213 108.800 -0.150 0.000 2.417 70 G HA2 0.584 4.543 3.960 -0.001 0.000 0.334 70 G HA3 0.584 4.543 3.960 -0.001 0.000 0.334 70 G C -1.889 172.706 174.900 -0.508 0.000 1.150 70 G CA -0.472 44.525 45.100 -0.172 0.000 0.923 70 G HN 0.456 nan 8.290 nan 0.000 0.485 71 F N -0.063 119.855 119.950 -0.054 0.000 2.508 71 F HA 0.482 5.008 4.527 -0.001 0.000 0.325 71 F C 0.551 176.119 175.800 -0.388 0.000 1.090 71 F CA -0.826 57.113 58.000 -0.101 0.000 0.945 71 F CB 2.654 41.722 39.000 0.113 0.000 1.156 71 F HN 0.326 nan 8.300 nan 0.000 0.463 72 K N 2.941 123.126 120.400 -0.359 0.000 2.205 72 K HA 0.625 4.944 4.320 -0.001 0.000 0.279 72 K C -0.826 175.602 176.600 -0.286 0.000 1.027 72 K CA -0.570 55.265 56.287 -0.752 0.000 0.932 72 K CB 1.028 33.175 32.500 -0.588 0.000 1.032 72 K HN 0.569 nan 8.250 nan 0.000 0.466 73 V N 2.274 122.032 119.914 -0.260 0.000 3.093 73 V HA 0.303 4.422 4.120 -0.001 0.000 0.320 73 V C 1.062 177.104 176.094 -0.086 0.000 1.093 73 V CA -0.898 61.337 62.300 -0.108 0.000 1.016 73 V CB 1.346 33.137 31.823 -0.054 0.000 1.096 73 V HN 0.910 nan 8.190 nan 0.000 0.452 74 L N 1.424 122.619 121.223 -0.048 0.000 1.971 74 L HA 0.076 4.415 4.340 -0.001 0.000 0.215 74 L C 0.724 177.582 176.870 -0.019 0.000 1.072 74 L CA 2.768 57.590 54.840 -0.030 0.000 0.758 74 L CB -0.715 41.334 42.059 -0.018 0.000 0.889 74 L HN 1.201 nan 8.230 nan 0.000 0.433 75 D N -4.728 115.665 120.400 -0.011 0.000 2.626 75 D HA 0.210 4.849 4.640 -0.001 0.000 0.278 75 D C 0.442 176.747 176.300 0.009 0.000 1.211 75 D CA -0.660 53.341 54.000 0.001 0.000 0.903 75 D CB 0.585 41.388 40.800 0.005 0.000 1.408 75 D HN -0.139 nan 8.370 nan 0.000 0.454 76 K N -0.130 120.281 120.400 0.018 0.000 2.044 76 K HA -0.154 4.165 4.320 -0.001 0.000 0.210 76 K C 2.012 178.624 176.600 0.019 0.000 1.049 76 K CA 1.759 58.061 56.287 0.025 0.000 0.927 76 K CB -0.506 32.010 32.500 0.026 0.000 0.713 76 K HN 0.482 nan 8.250 nan 0.000 0.443 77 A N 1.115 123.944 122.820 0.014 0.000 1.948 77 A HA -0.193 4.127 4.320 -0.001 0.000 0.220 77 A C 2.236 179.825 177.584 0.009 0.000 1.177 77 A CA 2.203 54.246 52.037 0.011 0.000 0.636 77 A CB -0.954 18.051 19.000 0.008 0.000 0.815 77 A HN 0.312 nan 8.150 nan 0.000 0.449 78 T N -0.291 114.267 114.554 0.007 0.000 2.812 78 T HA -0.069 4.281 4.350 -0.001 0.000 0.264 78 T C 1.819 176.525 174.700 0.009 0.000 1.042 78 T CA 1.294 63.396 62.100 0.003 0.000 1.140 78 T CB -0.311 68.555 68.868 -0.004 0.000 0.870 78 T HN 0.305 nan 8.240 nan 0.000 0.445 79 L N 1.715 122.948 121.223 0.017 0.000 2.012 79 L HA -0.072 4.267 4.340 -0.001 0.000 0.210 79 L C 2.356 179.245 176.870 0.032 0.000 1.073 79 L CA 1.833 56.692 54.840 0.032 0.000 0.748 79 L CB -0.619 41.468 42.059 0.046 0.000 0.891 79 L HN 0.082 nan 8.230 nan 0.000 0.431 80 E N -0.225 119.990 120.200 0.026 0.000 2.110 80 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 80 E C 2.155 178.763 176.600 0.013 0.000 0.988 80 E CA 0.871 57.285 56.400 0.022 0.000 0.804 80 E CB -0.342 29.369 29.700 0.018 0.000 0.745 80 E HN 0.456 nan 8.360 nan 0.000 0.458 81 K N 1.040 121.445 120.400 0.009 0.000 2.026 81 K HA -0.085 4.234 4.320 -0.001 0.000 0.208 81 K C 2.355 178.950 176.600 -0.007 0.000 1.048 81 K CA 0.706 56.993 56.287 0.001 0.000 0.929 81 K CB -0.309 32.191 32.500 -0.000 0.000 0.713 81 K HN 0.128 nan 8.250 nan 0.000 0.439 82 L N 1.041 122.261 121.223 -0.006 0.000 2.046 82 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 82 L C 2.448 179.296 176.870 -0.037 0.000 1.077 82 L CA 1.600 56.426 54.840 -0.023 0.000 0.747 82 L CB -0.614 41.442 42.059 -0.005 0.000 0.896 82 L HN 0.264 nan 8.230 nan 0.000 0.432 83 D N 0.171 120.568 120.400 -0.004 0.000 2.149 83 D HA -0.199 4.440 4.640 -0.001 0.000 0.198 83 D C 2.070 178.359 176.300 -0.020 0.000 0.990 83 D CA 1.508 55.507 54.000 -0.001 0.000 0.839 83 D CB 0.202 41.020 40.800 0.030 0.000 0.948 83 D HN 0.281 nan 8.370 nan 0.000 0.460 84 A N 0.499 123.312 122.820 -0.013 0.000 1.873 84 A HA -0.147 4.172 4.320 -0.001 0.000 0.215 84 A C 1.986 179.560 177.584 -0.017 0.000 1.186 84 A CA 1.739 53.770 52.037 -0.010 0.000 0.616 84 A CB -0.490 18.508 19.000 -0.003 0.000 0.823 84 A HN 0.194 nan 8.150 nan 0.000 0.442 85 D N 0.041 120.424 120.400 -0.029 0.000 2.178 85 D HA -0.089 4.550 4.640 -0.001 0.000 0.202 85 D C 1.948 178.222 176.300 -0.043 0.000 0.974 85 D CA 0.874 54.857 54.000 -0.029 0.000 0.841 85 D CB -0.241 40.531 40.800 -0.046 0.000 0.953 85 D HN 0.440 nan 8.370 nan 0.000 0.478 86 L N 0.576 121.730 121.223 -0.115 0.000 2.046 86 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 86 L C 2.617 179.446 176.870 -0.069 0.000 1.077 86 L CA 1.181 55.902 54.840 -0.198 0.000 0.747 86 L CB -0.281 41.556 42.059 -0.369 0.000 0.896 86 L HN -0.023 nan 8.230 nan 0.000 0.432 87 Q N -0.501 119.274 119.800 -0.043 0.000 2.046 87 Q HA -0.160 4.180 4.340 -0.001 0.000 0.200 87 Q C 2.410 178.414 176.000 0.007 0.000 0.975 87 Q CA 1.487 57.283 55.803 -0.011 0.000 0.836 87 Q CB -0.275 28.459 28.738 -0.007 0.000 0.896 87 Q HN 0.543 nan 8.270 nan 0.000 0.428 88 A N 0.022 122.850 122.820 0.014 0.000 2.024 88 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 88 A C 1.788 179.393 177.584 0.034 0.000 1.164 88 A CA 1.187 53.235 52.037 0.017 0.000 0.643 88 A CB -0.655 18.358 19.000 0.021 0.000 0.806 88 A HN 0.508 nan 8.150 nan 0.000 0.451 89 Y N -0.542 119.713 120.300 -0.074 0.000 2.395 89 Y HA 0.230 4.779 4.550 -0.002 0.000 0.293 89 Y C 1.754 177.615 175.900 -0.065 0.000 1.123 89 Y CA 1.336 59.390 58.100 -0.076 0.000 1.227 89 Y CB 0.132 38.523 38.460 -0.113 0.000 1.012 89 Y HN 0.430 nan 8.280 nan 0.000 0.552 90 G N -0.668 108.118 108.800 -0.023 0.000 2.318 90 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.172 90 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.172 90 G C -0.257 174.644 174.900 0.001 0.000 1.002 90 G CA -0.074 44.986 45.100 -0.066 0.000 0.697 90 G HN 0.166 nan 8.290 nan 0.000 0.483 91 L N 2.934 124.182 121.223 0.041 0.000 2.331 91 L HA 0.516 4.855 4.340 -0.001 0.000 0.278 91 L C 1.233 178.111 176.870 0.013 0.000 1.106 91 L CA -0.063 54.790 54.840 0.022 0.000 0.824 91 L CB 1.249 43.265 42.059 -0.072 0.000 1.142 91 L HN 0.325 nan 8.230 nan 0.000 0.443 92 T N -0.883 113.700 114.554 0.048 0.000 2.869 92 T HA 0.436 4.785 4.350 -0.001 0.000 0.295 92 T C 0.132 174.885 174.700 0.089 0.000 0.987 92 T CA -0.770 61.362 62.100 0.053 0.000 1.109 92 T CB 1.111 70.012 68.868 0.055 0.000 0.932 92 T HN 0.688 nan 8.240 nan 0.000 0.518 93 T N 0.012 114.613 114.554 0.077 0.000 2.885 93 T HA 0.648 4.997 4.350 -0.001 0.000 0.285 93 T C -0.348 174.406 174.700 0.089 0.000 1.019 93 T CA -0.813 61.357 62.100 0.116 0.000 1.010 93 T CB 1.616 70.542 68.868 0.097 0.000 1.022 93 T HN 0.635 nan 8.240 nan 0.000 0.466 94 T N 2.019 116.631 114.554 0.097 0.000 2.855 94 T HA 0.615 4.964 4.350 -0.001 0.000 0.281 94 T C -0.412 174.316 174.700 0.048 0.000 1.007 94 T CA -0.772 61.362 62.100 0.057 0.000 1.009 94 T CB 1.370 70.262 68.868 0.040 0.000 0.983 94 T HN 0.552 nan 8.240 nan 0.000 0.455 95 R N 2.442 122.962 120.500 0.032 0.000 2.239 95 R HA 0.488 4.827 4.340 -0.001 0.000 0.332 95 R C -1.188 175.118 176.300 0.010 0.000 0.988 95 R CA -0.878 55.238 56.100 0.028 0.000 0.859 95 R CB -0.566 29.752 30.300 0.029 0.000 1.148 95 R HN 0.430 nan 8.270 nan 0.000 0.482 96 I N 7.320 127.888 120.570 -0.003 0.000 2.352 96 I HA 0.263 4.433 4.170 -0.001 0.000 0.290 96 I C -1.718 174.395 176.117 -0.008 0.000 1.036 96 I CA -2.300 58.986 61.300 -0.022 0.000 1.336 96 I CB 0.911 38.871 38.000 -0.067 0.000 1.407 96 I HN 0.498 nan 8.210 nan 0.000 0.497 97 P HA 0.115 nan 4.420 nan 0.000 0.270 97 P C -0.625 176.672 177.300 -0.004 0.000 1.223 97 P CA -0.469 62.631 63.100 -0.000 0.000 0.785 97 P CB 0.592 32.291 31.700 -0.000 0.000 0.923 98 A N 1.139 123.959 122.820 -0.000 0.000 2.498 98 A HA 0.436 4.755 4.320 -0.001 0.000 0.239 98 A C 1.504 179.077 177.584 -0.018 0.000 1.068 98 A CA 0.761 52.794 52.037 -0.006 0.000 0.766 98 A CB -1.335 17.665 19.000 0.001 0.000 1.003 98 A HN 0.880 nan 8.150 nan 0.000 0.497 99 G N 0.470 109.252 108.800 -0.031 0.000 2.268 99 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.240 99 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.240 99 G C 1.094 175.976 174.900 -0.029 0.000 1.010 99 G CA 0.840 45.915 45.100 -0.042 0.000 0.618 99 G HN 0.830 nan 8.290 nan 0.000 0.516 100 E N 0.255 120.446 120.200 -0.015 0.000 2.147 100 E HA -0.061 4.288 4.350 -0.001 0.000 0.199 100 E C 1.214 177.830 176.600 0.026 0.000 1.005 100 E CA 1.062 57.462 56.400 -0.000 0.000 0.810 100 E CB -0.084 29.610 29.700 -0.010 0.000 0.736 100 E HN 0.630 nan 8.360 nan 0.000 0.460 101 M N 0.660 120.273 119.600 0.022 0.000 2.364 101 M HA 0.237 4.716 4.480 -0.001 0.000 0.334 101 M C -0.349 175.940 176.300 -0.019 0.000 1.107 101 M CA -0.698 54.659 55.300 0.095 0.000 0.988 101 M CB 2.126 34.785 32.600 0.098 0.000 1.673 101 M HN -0.064 nan 8.290 nan 0.000 0.441 102 L N 4.291 125.436 121.223 -0.130 0.000 2.559 102 L HA -0.069 4.270 4.340 -0.001 0.000 0.282 102 L C 0.509 177.058 176.870 -0.536 0.000 1.232 102 L CA 0.477 55.047 54.840 -0.450 0.000 0.885 102 L CB 0.317 41.824 42.059 -0.919 0.000 1.131 102 L HN 0.790 nan 8.230 nan 0.000 0.498 103 E N 1.043 120.957 120.200 -0.478 0.000 2.735 103 E HA -0.211 4.138 4.350 -0.001 0.000 0.261 103 E C -0.286 176.166 176.600 -0.247 0.000 1.137 103 E CA 1.163 57.300 56.400 -0.438 0.000 0.754 103 E CB -1.759 27.443 29.700 -0.829 0.000 1.352 103 E HN 0.709 nan 8.360 nan 0.000 0.430 104 T N -0.687 113.769 114.554 -0.163 0.000 2.887 104 T HA 0.622 4.971 4.350 -0.001 0.000 0.288 104 T C 0.693 175.363 174.700 -0.049 0.000 1.021 104 T CA -0.211 61.835 62.100 -0.090 0.000 1.000 104 T CB 2.209 71.020 68.868 -0.096 0.000 1.034 104 T HN 0.192 nan 8.240 nan 0.000 0.467 105 G N 0.782 109.581 108.800 -0.002 0.000 2.535 105 G HA2 0.495 4.454 3.960 -0.001 0.000 0.282 105 G HA3 0.495 4.454 3.960 -0.001 0.000 0.282 105 G C -0.227 174.692 174.900 0.031 0.000 1.350 105 G CA -0.816 44.303 45.100 0.031 0.000 1.039 105 G HN 0.862 nan 8.290 nan 0.000 0.509 106 E N -0.852 119.377 120.200 0.047 0.000 2.398 106 E HA 0.369 4.718 4.350 -0.001 0.000 0.263 106 E C -0.388 176.261 176.600 0.082 0.000 1.046 106 E CA -0.043 56.384 56.400 0.044 0.000 0.908 106 E CB 0.599 30.323 29.700 0.041 0.000 0.963 106 E HN 0.461 nan 8.360 nan 0.000 0.431 107 R N 1.404 121.939 120.500 0.060 0.000 2.854 107 R HA 0.549 4.889 4.340 -0.001 0.000 0.271 107 R C -1.208 175.137 176.300 0.076 0.000 0.996 107 R CA -1.139 55.019 56.100 0.098 0.000 0.961 107 R CB 1.759 32.090 30.300 0.052 0.000 1.182 107 R HN 0.326 nan 8.270 nan 0.000 0.479 108 V N 2.188 122.171 119.914 0.116 0.000 2.311 108 V HA 0.358 4.477 4.120 -0.001 0.000 0.275 108 V C 0.028 176.213 176.094 0.152 0.000 1.022 108 V CA -0.556 61.823 62.300 0.131 0.000 0.830 108 V CB 0.873 32.791 31.823 0.159 0.000 1.012 108 V HN 0.576 nan 8.190 nan 0.000 0.452 109 R N 5.060 125.615 120.500 0.092 0.000 2.474 109 R HA 0.755 5.094 4.340 -0.001 0.000 0.295 109 R C -1.301 175.094 176.300 0.157 0.000 0.980 109 R CA -0.414 55.702 56.100 0.025 0.000 0.934 109 R CB 1.473 31.721 30.300 -0.087 0.000 1.101 109 R HN 0.638 nan 8.270 nan 0.000 0.469 110 F N -0.262 119.723 119.950 0.059 0.000 2.654 110 F HA 0.422 4.948 4.527 -0.001 0.000 0.308 110 F C -1.258 174.601 175.800 0.099 0.000 1.108 110 F CA -1.181 56.857 58.000 0.063 0.000 0.957 110 F CB 1.276 40.304 39.000 0.047 0.000 1.309 110 F HN 0.473 nan 8.300 nan 0.000 0.446 111 E N 2.960 123.330 120.200 0.283 0.000 2.231 111 E HA 0.557 4.906 4.350 -0.001 0.000 0.277 111 E C -1.302 175.491 176.600 0.322 0.000 0.999 111 E CA -0.713 55.812 56.400 0.208 0.000 0.827 111 E CB 1.414 31.203 29.700 0.149 0.000 1.101 111 E HN 0.799 nan 8.360 nan 0.000 0.393 112 L N 4.860 126.254 121.223 0.286 0.000 2.416 112 L HA 0.279 4.618 4.340 -0.001 0.000 0.262 112 L C -1.679 175.315 176.870 0.206 0.000 1.093 112 L CA -2.006 53.017 54.840 0.305 0.000 0.801 112 L CB 0.927 43.208 42.059 0.371 0.000 1.191 112 L HN 0.543 nan 8.230 nan 0.000 0.459 113 P HA -0.138 nan 4.420 nan 0.000 0.219 113 P C 1.208 178.572 177.300 0.107 0.000 1.146 113 P CA 0.998 64.162 63.100 0.107 0.000 0.808 113 P CB 0.182 31.927 31.700 0.075 0.000 0.779 114 S N -2.235 113.567 115.700 0.170 0.000 2.607 114 S HA 0.209 4.678 4.470 -0.001 0.000 0.224 114 S C 1.727 176.359 174.600 0.054 0.000 0.969 114 S CA 0.580 58.919 58.200 0.230 0.000 0.927 114 S CB -1.159 62.336 63.200 0.491 0.000 0.772 114 S HN 0.293 nan 8.310 nan 0.000 0.533 115 G N 0.666 109.487 108.800 0.034 0.000 2.195 115 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.246 115 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.246 115 G C -0.157 174.653 174.900 -0.149 0.000 0.984 115 G CA 0.144 45.188 45.100 -0.092 0.000 0.633 115 G HN 0.725 nan 8.290 nan 0.000 0.525 116 H N 0.073 119.246 119.070 0.172 0.000 2.582 116 H HA 0.636 5.191 4.556 -0.001 0.000 0.345 116 H C 0.794 176.207 175.328 0.142 0.000 1.104 116 H CA -0.346 55.801 56.048 0.166 0.000 1.390 116 H CB 0.877 30.762 29.762 0.205 0.000 1.461 116 H HN 0.248 nan 8.280 nan 0.000 0.551 117 L N 3.940 125.299 121.223 0.226 0.000 2.276 117 L HA 0.282 4.622 4.340 -0.001 0.000 0.286 117 L C -0.407 176.523 176.870 0.100 0.000 1.061 117 L CA -0.423 54.491 54.840 0.124 0.000 0.807 117 L CB 0.485 42.634 42.059 0.151 0.000 1.177 117 L HN 0.432 nan 8.230 nan 0.000 0.429 118 I N 2.748 123.197 120.570 -0.202 0.000 2.530 118 I HA 0.445 4.614 4.170 -0.001 0.000 0.297 118 I C 0.043 175.946 176.117 -0.356 0.000 1.011 118 I CA -0.477 60.670 61.300 -0.255 0.000 1.107 118 I CB 1.953 39.618 38.000 -0.558 0.000 1.285 118 I HN 0.681 nan 8.210 nan 0.000 0.436 119 E N 4.495 124.681 120.200 -0.024 0.000 2.299 119 E HA 0.703 5.052 4.350 -0.001 0.000 0.265 119 E C -1.514 175.214 176.600 0.213 0.000 0.911 119 E CA -0.958 55.470 56.400 0.046 0.000 0.789 119 E CB 2.930 32.660 29.700 0.051 0.000 1.246 119 E HN 0.126 nan 8.360 nan 0.000 0.427 120 L N 2.060 123.424 121.223 0.235 0.000 2.436 120 L HA 0.456 4.795 4.340 -0.001 0.000 0.268 120 L C -1.295 175.724 176.870 0.249 0.000 0.974 120 L CA -0.865 54.115 54.840 0.233 0.000 0.826 120 L CB 1.013 43.201 42.059 0.215 0.000 1.291 120 L HN 0.554 nan 8.230 nan 0.000 0.406 121 Y N 0.614 120.943 120.300 0.048 0.000 2.597 121 Y HA 0.818 5.367 4.550 -0.001 0.000 0.340 121 Y C -0.057 175.863 175.900 0.032 0.000 1.097 121 Y CA -0.834 57.285 58.100 0.032 0.000 1.037 121 Y CB 1.504 39.975 38.460 0.018 0.000 1.305 121 Y HN 0.444 nan 8.280 nan 0.000 0.463 122 A N 0.545 123.442 122.820 0.127 0.000 2.167 122 A HA 0.372 4.692 4.320 -0.001 0.000 0.208 122 A C -0.115 177.536 177.584 0.112 0.000 1.198 122 A CA 0.107 52.164 52.037 0.035 0.000 0.863 122 A CB -0.022 19.003 19.000 0.041 0.000 0.904 122 A HN 0.766 nan 8.150 nan 0.000 0.484 123 E N -0.363 119.988 120.200 0.252 0.000 2.234 123 E HA 0.577 4.927 4.350 -0.001 0.000 0.266 123 E C -1.279 175.489 176.600 0.280 0.000 0.877 123 E CA -0.671 55.856 56.400 0.212 0.000 0.758 123 E CB 1.904 31.675 29.700 0.118 0.000 1.170 123 E HN 0.090 nan 8.360 nan 0.000 0.415 124 K N 1.379 121.917 120.400 0.229 0.000 2.588 124 K HA 0.232 4.551 4.320 -0.001 0.000 0.250 124 K C -1.241 175.439 176.600 0.133 0.000 0.972 124 K CA -0.407 55.996 56.287 0.193 0.000 0.821 124 K CB 1.611 34.324 32.500 0.355 0.000 1.249 124 K HN 0.414 nan 8.250 nan 0.000 0.442 125 T N 2.275 116.874 114.554 0.074 0.000 2.946 125 T HA -0.051 4.298 4.350 -0.001 0.000 0.312 125 T C -0.063 174.705 174.700 0.114 0.000 1.066 125 T CA 0.074 62.214 62.100 0.066 0.000 1.138 125 T CB 0.081 68.958 68.868 0.014 0.000 1.014 125 T HN 0.648 nan 8.240 nan 0.000 0.544 126 C N 4.682 124.035 119.300 0.088 0.000 2.265 126 C HA 0.501 4.961 4.460 -0.001 0.000 0.332 126 C C 1.327 176.365 174.990 0.081 0.000 1.248 126 C CA -0.577 58.493 59.018 0.087 0.000 1.727 126 C CB -1.333 26.447 27.740 0.066 0.000 2.348 126 C HN 0.796 nan 8.230 nan 0.000 0.519 127 V N 5.995 125.964 119.914 0.092 0.000 3.661 127 V HA 0.423 4.542 4.120 -0.001 0.000 0.271 127 V C 1.404 177.539 176.094 0.069 0.000 1.315 127 V CA 1.009 63.358 62.300 0.081 0.000 1.072 127 V CB -1.012 30.866 31.823 0.091 0.000 0.830 127 V HN 1.478 nan 8.190 nan 0.000 0.443 128 G N 2.315 111.156 108.800 0.068 0.000 2.756 128 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.678 128 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.678 128 G C 0.041 174.990 174.900 0.082 0.000 1.349 128 G CA 0.026 45.166 45.100 0.067 0.000 0.847 128 G HN 0.699 nan 8.290 nan 0.000 0.548 129 N N 0.029 118.787 118.700 0.097 0.000 2.295 129 N HA 0.392 5.131 4.740 -0.001 0.000 0.221 129 N C 1.564 177.212 175.510 0.230 0.000 1.129 129 N CA 0.509 53.650 53.050 0.152 0.000 0.836 129 N CB 0.577 39.137 38.487 0.121 0.000 1.040 129 N HN 2.266 nan 8.380 nan 0.000 0.494 130 G N 0.634 109.527 108.800 0.155 0.000 2.189 130 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.267 130 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.267 130 G C -0.008 174.963 174.900 0.119 0.000 0.975 130 G CA 0.489 45.669 45.100 0.133 0.000 0.644 130 G HN 0.432 nan 8.290 nan 0.000 0.537 131 I N 0.549 121.200 120.570 0.135 0.000 2.648 131 I HA 0.493 4.662 4.170 -0.001 0.000 0.304 131 I C 0.992 177.152 176.117 0.071 0.000 1.009 131 I CA -0.843 60.520 61.300 0.105 0.000 1.114 131 I CB 1.867 39.957 38.000 0.150 0.000 1.293 131 I HN 0.118 nan 8.210 nan 0.000 0.449 132 S N 2.111 117.838 115.700 0.044 0.000 2.566 132 S HA 0.009 4.478 4.470 -0.001 0.000 0.280 132 S C 0.943 175.565 174.600 0.036 0.000 1.343 132 S CA 0.068 58.287 58.200 0.032 0.000 1.036 132 S CB 0.455 63.664 63.200 0.015 0.000 0.866 132 S HN 0.651 nan 8.310 nan 0.000 0.526 133 E N 1.266 121.484 120.200 0.030 0.000 2.442 133 E HA 0.107 4.457 4.350 -0.001 0.000 0.195 133 E C -0.053 176.560 176.600 0.022 0.000 1.030 133 E CA 0.108 56.526 56.400 0.029 0.000 0.869 133 E CB 0.495 30.211 29.700 0.027 0.000 0.857 133 E HN 0.312 nan 8.360 nan 0.000 0.505 134 V N 2.164 122.088 119.914 0.017 0.000 2.448 134 V HA 0.164 4.284 4.120 -0.001 0.000 0.295 134 V C -1.073 175.026 176.094 0.008 0.000 1.025 134 V CA -0.772 61.535 62.300 0.012 0.000 0.859 134 V CB 1.136 32.964 31.823 0.008 0.000 0.988 134 V HN 0.267 nan 8.190 nan 0.000 0.431 135 N N 4.795 123.499 118.700 0.006 0.000 2.667 135 N HA -0.113 4.626 4.740 -0.001 0.000 0.263 135 N C -2.251 173.257 175.510 -0.002 0.000 1.038 135 N CA 0.974 54.024 53.050 0.000 0.000 0.749 135 N CB -1.047 37.436 38.487 -0.006 0.000 0.892 135 N HN 0.724 nan 8.380 nan 0.000 0.546 136 P HA 0.287 nan 4.420 nan 0.000 0.271 136 P C -0.034 177.261 177.300 -0.008 0.000 1.218 136 P CA -0.258 62.850 63.100 0.012 0.000 0.780 136 P CB 0.836 32.559 31.700 0.038 0.000 0.901 137 A N 4.807 127.607 122.820 -0.034 0.000 2.296 137 A HA 0.348 4.668 4.320 -0.001 0.000 0.264 137 A C -0.768 176.774 177.584 -0.070 0.000 1.097 137 A CA -1.010 50.965 52.037 -0.104 0.000 0.811 137 A CB -0.901 17.988 19.000 -0.186 0.000 1.072 137 A HN 0.493 nan 8.150 nan 0.000 0.495 138 P HA -0.019 nan 4.420 nan 0.000 0.217 138 P C 0.089 177.504 177.300 0.192 0.000 1.151 138 P CA 1.485 64.588 63.100 0.005 0.000 0.828 138 P CB 0.024 31.702 31.700 -0.036 0.000 0.788 139 W N -0.324 121.016 121.300 0.066 0.000 2.881 139 W HA 0.375 5.034 4.660 -0.002 0.000 0.380 139 W C -1.520 174.940 176.519 -0.099 0.000 1.170 139 W CA -0.721 56.631 57.345 0.013 0.000 1.171 139 W CB -0.135 29.309 29.460 -0.026 0.000 1.464 139 W HN -0.070 nan 8.180 nan 0.000 0.574 140 N N -0.761 118.070 118.700 0.219 0.000 3.343 140 N HA 0.587 5.327 4.740 -0.001 0.000 0.330 140 N C 0.562 176.193 175.510 0.202 0.000 1.560 140 N CA -0.083 53.022 53.050 0.091 0.000 0.752 140 N CB 0.477 38.943 38.487 -0.035 0.000 1.863 140 N HN 0.456 nan 8.380 nan 0.000 0.636 141 A N -0.660 122.196 122.820 0.059 0.000 1.978 141 A HA -0.199 4.120 4.320 -0.001 0.000 0.220 141 A C 1.843 179.360 177.584 -0.111 0.000 1.170 141 A CA 1.544 53.593 52.037 0.019 0.000 0.636 141 A CB -1.101 17.894 19.000 -0.008 0.000 0.810 141 A HN 0.697 nan 8.150 nan 0.000 0.448 142 Q N -0.985 118.687 119.800 -0.213 0.000 2.135 142 Q HA -0.209 4.130 4.340 -0.001 0.000 0.204 142 Q C 2.267 177.931 176.000 -0.560 0.000 0.981 142 Q CA 1.542 57.162 55.803 -0.306 0.000 0.856 142 Q CB -0.239 28.331 28.738 -0.281 0.000 0.902 142 Q HN 0.682 nan 8.270 nan 0.000 0.425 143 R N 0.888 120.846 120.500 -0.904 0.000 2.249 143 R HA -0.159 4.181 4.340 -0.001 0.000 0.230 143 R C 0.530 176.566 176.300 -0.441 0.000 1.121 143 R CA 1.118 56.670 56.100 -0.914 0.000 0.997 143 R CB 0.204 30.011 30.300 -0.822 0.000 0.867 143 R HN 0.286 nan 8.270 nan 0.000 0.465 144 E N -1.365 118.645 120.200 -0.316 0.000 2.603 144 E HA -0.008 4.342 4.350 -0.001 0.000 0.211 144 E C -0.939 175.589 176.600 -0.121 0.000 0.995 144 E CA -0.177 56.091 56.400 -0.220 0.000 0.990 144 E CB 0.641 30.210 29.700 -0.219 0.000 1.036 144 E HN 0.231 nan 8.360 nan 0.000 0.475 145 H N 0.732 119.686 119.070 -0.192 0.000 2.872 145 H HA 0.384 4.939 4.556 -0.001 0.000 0.273 145 H C 0.610 175.845 175.328 -0.155 0.000 1.205 145 H CA 0.845 56.804 56.048 -0.147 0.000 1.342 145 H CB -0.268 29.421 29.762 -0.122 0.000 1.469 145 H HN 0.284 nan 8.280 nan 0.000 0.487 146 G N 3.761 112.274 108.800 -0.478 0.000 2.698 146 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.233 146 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.233 146 G C 1.134 175.861 174.900 -0.288 0.000 1.352 146 G CA -0.086 44.741 45.100 -0.454 0.000 0.879 146 G HN 0.616 nan 8.290 nan 0.000 0.567 147 I N 1.186 121.592 120.570 -0.275 0.000 2.163 147 I HA 0.064 4.233 4.170 -0.001 0.000 0.243 147 I C 2.296 178.345 176.117 -0.114 0.000 1.085 147 I CA 2.031 63.222 61.300 -0.182 0.000 1.347 147 I CB -0.728 37.169 38.000 -0.171 0.000 1.044 147 I HN 2.243 nan 8.210 nan 0.000 0.408 148 A N 0.451 123.211 122.820 -0.100 0.000 2.546 148 A HA -0.114 4.206 4.320 -0.001 0.000 0.295 148 A C -1.977 175.725 177.584 0.197 0.000 1.455 148 A CA -0.170 51.910 52.037 0.071 0.000 0.730 148 A CB -2.216 16.802 19.000 0.030 0.000 1.111 148 A HN 0.307 nan 8.150 nan 0.000 0.411 149 P HA 0.367 nan 4.420 nan 0.000 0.272 149 P C 0.799 178.152 177.300 0.089 0.000 1.240 149 P CA -0.298 62.871 63.100 0.114 0.000 0.791 149 P CB 0.608 32.389 31.700 0.135 0.000 0.978 150 I N -0.503 120.068 120.570 0.002 0.000 2.703 150 I HA -0.024 4.146 4.170 -0.001 0.000 0.259 150 I C 1.266 177.285 176.117 -0.164 0.000 1.151 150 I CA 1.439 62.617 61.300 -0.204 0.000 1.470 150 I CB -0.403 37.496 38.000 -0.168 0.000 1.112 150 I HN 0.517 nan 8.210 nan 0.000 0.437 151 Q N -0.621 119.173 119.800 -0.010 0.000 2.633 151 Q HA 0.397 4.737 4.340 -0.001 0.000 0.289 151 Q C -1.185 174.855 176.000 0.067 0.000 0.940 151 Q CA -0.985 54.828 55.803 0.018 0.000 0.785 151 Q CB 1.511 30.232 28.738 -0.028 0.000 1.467 151 Q HN -0.058 nan 8.270 nan 0.000 0.401 152 L N 2.142 123.374 121.223 0.014 0.000 2.385 152 L HA 0.228 4.567 4.340 -0.001 0.000 0.281 152 L C 0.087 176.904 176.870 -0.089 0.000 1.106 152 L CA 0.834 55.564 54.840 -0.183 0.000 0.856 152 L CB 0.569 42.565 42.059 -0.104 0.000 1.186 152 L HN 0.922 nan 8.230 nan 0.000 0.453 153 D N 2.625 122.966 120.400 -0.098 0.000 2.149 153 D HA 0.001 4.640 4.640 -0.001 0.000 0.206 153 D C 0.342 176.737 176.300 0.157 0.000 0.967 153 D CA 1.689 55.745 54.000 0.094 0.000 0.848 153 D CB 0.287 41.285 40.800 0.329 0.000 0.998 153 D HN 0.821 nan 8.370 nan 0.000 0.474 154 H N -2.850 116.206 119.070 -0.024 0.000 2.886 154 H HA 0.317 4.872 4.556 -0.001 0.000 0.259 154 H C -1.234 173.972 175.328 -0.203 0.000 1.492 154 H CA -0.587 55.422 56.048 -0.065 0.000 1.163 154 H CB 0.151 29.737 29.762 -0.292 0.000 1.872 154 H HN 0.236 nan 8.280 nan 0.000 0.631 155 C N 0.657 119.732 119.300 -0.375 0.000 3.239 155 C HA 0.760 5.220 4.460 -0.001 0.000 0.329 155 C C -1.133 173.484 174.990 -0.622 0.000 1.252 155 C CA -0.932 57.694 59.018 -0.654 0.000 1.323 155 C CB 1.121 28.278 27.740 -0.972 0.000 1.663 155 C HN 0.910 nan 8.230 nan 0.000 0.487 156 L N 2.892 123.664 121.223 -0.752 0.000 2.333 156 L HA 0.754 5.093 4.340 -0.001 0.000 0.280 156 L C -1.353 175.188 176.870 -0.549 0.000 1.004 156 L CA -0.592 53.877 54.840 -0.619 0.000 0.820 156 L CB 1.299 43.098 42.059 -0.433 0.000 1.247 156 L HN 0.706 nan 8.230 nan 0.000 0.416 157 L N 4.809 125.616 121.223 -0.693 0.000 2.331 157 L HA 0.440 4.779 4.340 -0.001 0.000 0.275 157 L C -0.860 175.973 176.870 -0.061 0.000 1.022 157 L CA -0.474 54.027 54.840 -0.565 0.000 0.812 157 L CB 1.214 42.520 42.059 -1.255 0.000 1.257 157 L HN 0.470 nan 8.230 nan 0.000 0.435 158 Y N 0.798 121.070 120.300 -0.046 0.000 2.328 158 Y HA 0.721 5.271 4.550 -0.001 0.000 0.337 158 Y C 0.669 176.812 175.900 0.406 0.000 0.966 158 Y CA -0.788 57.370 58.100 0.097 0.000 1.136 158 Y CB 1.893 40.282 38.460 -0.119 0.000 1.170 158 Y HN 0.697 nan 8.280 nan 0.000 0.470 159 G N 4.677 113.757 108.800 0.467 0.000 2.523 159 G HA2 0.444 4.403 3.960 -0.001 0.000 0.291 159 G HA3 0.444 4.403 3.960 -0.001 0.000 0.291 159 G C -3.454 171.583 174.900 0.229 0.000 1.450 159 G CA -1.335 44.017 45.100 0.418 0.000 0.790 159 G HN 0.198 nan 8.290 nan 0.000 0.496 160 P HA 0.252 nan 4.420 nan 0.000 0.278 160 P C -0.532 176.795 177.300 0.045 0.000 1.258 160 P CA -0.233 62.902 63.100 0.058 0.000 0.811 160 P CB 0.886 32.601 31.700 0.025 0.000 1.063 161 N N 0.605 119.310 118.700 0.009 0.000 2.726 161 N HA -0.114 4.625 4.740 -0.001 0.000 0.253 161 N C 0.884 176.373 175.510 -0.034 0.000 1.059 161 N CA 0.215 53.262 53.050 -0.005 0.000 0.701 161 N CB -1.293 37.200 38.487 0.010 0.000 0.899 161 N HN 0.387 nan 8.380 nan 0.000 0.548 162 I N -0.174 120.364 120.570 -0.054 0.000 2.361 162 I HA -0.186 3.983 4.170 -0.001 0.000 0.251 162 I C 2.611 178.659 176.117 -0.115 0.000 1.133 162 I CA 1.565 62.794 61.300 -0.117 0.000 1.413 162 I CB -1.293 36.653 38.000 -0.089 0.000 1.073 162 I HN 0.427 nan 8.210 nan 0.000 0.424 163 A N 0.793 123.579 122.820 -0.057 0.000 1.883 163 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 163 A C 2.298 179.868 177.584 -0.022 0.000 1.186 163 A CA 1.812 53.831 52.037 -0.030 0.000 0.624 163 A CB -0.687 18.307 19.000 -0.010 0.000 0.822 163 A HN 0.469 nan 8.150 nan 0.000 0.444 164 E N -0.621 119.571 120.200 -0.014 0.000 2.106 164 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 164 E C 1.978 178.575 176.600 -0.005 0.000 0.984 164 E CA 1.083 57.495 56.400 0.019 0.000 0.806 164 E CB -0.209 29.512 29.700 0.036 0.000 0.750 164 E HN 0.390 nan 8.360 nan 0.000 0.458 165 V N 1.333 121.191 119.914 -0.093 0.000 2.343 165 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 165 V C 2.492 178.510 176.094 -0.127 0.000 1.051 165 V CA 2.002 64.189 62.300 -0.189 0.000 1.036 165 V CB -0.483 30.975 31.823 -0.609 0.000 0.654 165 V HN 0.314 nan 8.190 nan 0.000 0.451 166 Q N 0.182 119.891 119.800 -0.151 0.000 2.030 166 Q HA -0.282 4.058 4.340 -0.001 0.000 0.204 166 Q C 2.349 178.363 176.000 0.023 0.000 0.986 166 Q CA 2.093 57.857 55.803 -0.066 0.000 0.843 166 Q CB -0.132 28.581 28.738 -0.041 0.000 0.904 166 Q HN 0.595 nan 8.270 nan 0.000 0.420 167 K N 0.087 120.497 120.400 0.017 0.000 2.113 167 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 167 K C 2.120 178.663 176.600 -0.095 0.000 1.047 167 K CA 1.662 57.963 56.287 0.023 0.000 0.928 167 K CB -0.249 32.307 32.500 0.094 0.000 0.716 167 K HN 0.349 nan 8.250 nan 0.000 0.446 168 I N -0.008 120.472 120.570 -0.150 0.000 2.163 168 I HA -0.263 3.907 4.170 -0.001 0.000 0.240 168 I C 2.086 178.014 176.117 -0.314 0.000 1.081 168 I CA 1.370 62.433 61.300 -0.395 0.000 1.353 168 I CB -0.330 37.491 38.000 -0.297 0.000 1.054 168 I HN 0.007 nan 8.210 nan 0.000 0.407 169 F N 1.145 120.950 119.950 -0.243 0.000 2.126 169 F HA -0.245 4.281 4.527 -0.002 0.000 0.299 169 F C 2.933 178.728 175.800 -0.008 0.000 1.096 169 F CA 2.054 59.909 58.000 -0.243 0.000 1.255 169 F CB -0.964 37.776 39.000 -0.433 0.000 0.997 169 F HN 0.202 nan 8.300 nan 0.000 0.479 170 T N -3.196 111.462 114.554 0.174 0.000 2.937 170 T HA -0.034 4.316 4.350 -0.001 0.000 0.260 170 T C 1.662 176.416 174.700 0.090 0.000 1.051 170 T CA 1.038 63.249 62.100 0.185 0.000 1.141 170 T CB -0.346 68.626 68.868 0.173 0.000 0.879 170 T HN 0.284 nan 8.240 nan 0.000 0.459 171 E N 0.417 120.617 120.200 -0.001 0.000 2.299 171 E HA 0.097 4.446 4.350 -0.001 0.000 0.193 171 E C 1.861 178.401 176.600 -0.100 0.000 0.998 171 E CA 0.435 56.817 56.400 -0.031 0.000 0.851 171 E CB 0.333 30.023 29.700 -0.016 0.000 0.795 171 E HN 0.397 nan 8.360 nan 0.000 0.492 172 V N 0.152 119.946 119.914 -0.201 0.000 3.090 172 V HA -0.016 4.103 4.120 -0.001 0.000 0.237 172 V C 1.277 177.289 176.094 -0.137 0.000 1.209 172 V CA 0.346 62.508 62.300 -0.229 0.000 1.209 172 V CB 0.361 31.915 31.823 -0.449 0.000 0.971 172 V HN 0.194 nan 8.190 nan 0.000 0.477 173 L N 1.257 122.414 121.223 -0.110 0.000 2.629 173 L HA 0.396 4.736 4.340 -0.001 0.000 0.230 173 L C 1.711 178.706 176.870 0.208 0.000 1.151 173 L CA 1.294 56.151 54.840 0.027 0.000 0.924 173 L CB -1.114 40.906 42.059 -0.064 0.000 1.137 173 L HN 0.612 nan 8.230 nan 0.000 0.457 174 G N 0.095 108.986 108.800 0.151 0.000 2.179 174 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.257 174 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.257 174 G C 0.188 175.200 174.900 0.186 0.000 1.010 174 G CA 0.162 45.339 45.100 0.128 0.000 0.736 174 G HN 0.230 nan 8.290 nan 0.000 0.513 175 F N -0.321 119.706 119.950 0.128 0.000 2.362 175 F HA 0.730 5.256 4.527 -0.001 0.000 0.311 175 F C 0.717 176.688 175.800 0.285 0.000 1.161 175 F CA -0.466 57.654 58.000 0.200 0.000 1.085 175 F CB 0.778 39.906 39.000 0.213 0.000 1.311 175 F HN 0.333 nan 8.300 nan 0.000 0.524 176 Y N -0.741 119.737 120.300 0.295 0.000 2.513 176 Y HA 0.531 5.081 4.550 0.000 0.000 0.340 176 Y C -1.549 174.486 175.900 0.225 0.000 1.055 176 Y CA -1.579 56.648 58.100 0.212 0.000 1.020 176 Y CB 0.638 39.189 38.460 0.151 0.000 1.301 176 Y HN 0.555 nan 8.280 nan 0.000 0.453 177 L N 4.526 125.884 121.223 0.226 0.000 2.418 177 L HA 0.219 4.558 4.340 -0.001 0.000 0.274 177 L C -0.136 176.843 176.870 0.182 0.000 1.135 177 L CA -0.153 54.783 54.840 0.160 0.000 0.870 177 L CB 1.110 43.279 42.059 0.183 0.000 1.154 177 L HN 0.963 nan 8.230 nan 0.000 0.462 178 V N 3.864 123.855 119.914 0.128 0.000 2.672 178 V HA 0.209 4.328 4.120 -0.001 0.000 0.242 178 V C 0.622 176.872 176.094 0.259 0.000 1.059 178 V CA 0.656 63.082 62.300 0.210 0.000 1.081 178 V CB -0.058 31.854 31.823 0.148 0.000 0.752 178 V HN 0.775 nan 8.190 nan 0.000 0.472 179 E N -0.123 120.236 120.200 0.266 0.000 2.413 179 E HA 0.643 4.992 4.350 -0.001 0.000 0.277 179 E C -1.184 175.671 176.600 0.425 0.000 0.958 179 E CA -0.812 55.749 56.400 0.267 0.000 0.779 179 E CB 3.023 32.782 29.700 0.098 0.000 1.278 179 E HN 0.404 nan 8.360 nan 0.000 0.456 180 R N -0.708 120.032 120.500 0.400 0.000 2.707 180 R HA 0.628 4.967 4.340 -0.001 0.000 0.272 180 R C -1.607 174.971 176.300 0.462 0.000 1.011 180 R CA -0.826 55.557 56.100 0.472 0.000 0.893 180 R CB 1.224 31.700 30.300 0.294 0.000 1.233 180 R HN 0.179 nan 8.270 nan 0.000 0.464 181 V N 3.800 124.018 119.914 0.506 0.000 2.357 181 V HA 0.306 4.425 4.120 -0.001 0.000 0.284 181 V C 0.321 176.599 176.094 0.306 0.000 1.018 181 V CA -0.785 61.784 62.300 0.448 0.000 0.841 181 V CB 1.273 33.406 31.823 0.517 0.000 0.991 181 V HN 0.567 nan 8.190 nan 0.000 0.437 182 L N 4.055 125.440 121.223 0.271 0.000 2.452 182 L HA 0.316 4.655 4.340 -0.001 0.000 0.267 182 L C 1.162 178.130 176.870 0.163 0.000 1.188 182 L CA 0.235 55.184 54.840 0.181 0.000 0.821 182 L CB 1.057 43.209 42.059 0.154 0.000 1.102 182 L HN 0.839 nan 8.230 nan 0.000 0.470 183 S N 1.624 117.354 115.700 0.051 0.000 2.641 183 S HA 0.437 4.906 4.470 -0.001 0.000 0.261 183 S C -2.253 172.285 174.600 -0.103 0.000 1.257 183 S CA -1.139 57.006 58.200 -0.093 0.000 0.983 183 S CB 0.799 63.924 63.200 -0.125 0.000 0.990 183 S HN 0.331 nan 8.310 nan 0.000 0.572 184 P HA 0.092 nan 4.420 nan 0.000 0.330 184 P C 0.108 177.377 177.300 -0.052 0.000 1.377 184 P CA -0.306 62.697 63.100 -0.162 0.000 0.793 184 P CB -0.003 31.530 31.700 -0.279 0.000 1.813 185 D N -1.071 119.311 120.400 -0.030 0.000 2.335 185 D HA 0.079 4.719 4.640 -0.001 0.000 0.236 185 D C 0.460 176.744 176.300 -0.027 0.000 1.297 185 D CA 1.271 55.264 54.000 -0.012 0.000 0.906 185 D CB -0.167 40.630 40.800 -0.005 0.000 1.164 185 D HN 0.587 nan 8.370 nan 0.000 0.469 186 G N 1.927 110.719 108.800 -0.015 0.000 2.374 186 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.289 186 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.289 186 G C -0.196 174.692 174.900 -0.020 0.000 1.004 186 G CA 0.197 45.286 45.100 -0.018 0.000 1.292 186 G HN 0.565 nan 8.290 nan 0.000 0.502 187 D N 0.332 120.729 120.400 -0.005 0.000 2.449 187 D HA 0.476 5.116 4.640 -0.001 0.000 0.236 187 D C 0.929 177.230 176.300 0.002 0.000 1.149 187 D CA 1.464 55.467 54.000 0.004 0.000 0.878 187 D CB 1.257 42.070 40.800 0.023 0.000 1.198 187 D HN 0.973 nan 8.370 nan 0.000 0.446 188 S N 0.371 116.074 115.700 0.006 0.000 2.636 188 S HA 0.315 4.784 4.470 -0.001 0.000 0.266 188 S C -1.699 172.914 174.600 0.022 0.000 1.147 188 S CA -1.140 57.064 58.200 0.007 0.000 0.815 188 S CB 1.685 64.876 63.200 -0.015 0.000 1.119 188 S HN 0.207 nan 8.310 nan 0.000 0.470 189 D N 0.825 121.240 120.400 0.025 0.000 2.233 189 D HA 0.343 4.982 4.640 -0.001 0.000 0.240 189 D C 0.380 176.691 176.300 0.017 0.000 1.074 189 D CA -0.457 53.573 54.000 0.050 0.000 0.838 189 D CB 1.703 42.542 40.800 0.064 0.000 1.124 189 D HN 0.619 nan 8.370 nan 0.000 0.475 190 M N 1.109 120.730 119.600 0.034 0.000 2.501 190 M HA 0.173 4.652 4.480 -0.001 0.000 0.261 190 M C 0.313 176.596 176.300 -0.029 0.000 1.129 190 M CA 0.595 55.885 55.300 -0.018 0.000 1.126 190 M CB 0.678 33.266 32.600 -0.021 0.000 1.359 190 M HN 0.401 nan 8.290 nan 0.000 0.471 191 G N 0.670 109.499 108.800 0.048 0.000 2.746 191 G HA2 0.626 4.585 3.960 -0.001 0.000 0.297 191 G HA3 0.626 4.585 3.960 -0.001 0.000 0.297 191 G C -1.681 173.204 174.900 -0.024 0.000 1.426 191 G CA -0.577 44.488 45.100 -0.059 0.000 0.989 191 G HN 0.197 nan 8.290 nan 0.000 0.520 192 I N 0.717 121.055 120.570 -0.386 0.000 2.686 192 I HA 0.460 4.630 4.170 -0.001 0.000 0.295 192 I C -0.981 174.859 176.117 -0.461 0.000 1.114 192 I CA -0.793 60.421 61.300 -0.144 0.000 1.038 192 I CB 2.727 40.689 38.000 -0.063 0.000 1.238 192 I HN 0.371 nan 8.210 nan 0.000 0.420 193 W N 6.947 128.220 121.300 -0.046 0.000 2.411 193 W HA 0.553 5.212 4.660 -0.002 0.000 0.317 193 W C -1.138 175.362 176.519 -0.031 0.000 1.030 193 W CA -0.541 56.744 57.345 -0.099 0.000 1.239 193 W CB 1.737 31.037 29.460 -0.266 0.000 1.304 193 W HN 0.140 nan 8.180 nan 0.000 0.437 194 L N 2.831 124.116 121.223 0.104 0.000 2.325 194 L HA 0.520 4.859 4.340 -0.001 0.000 0.278 194 L C 0.385 177.372 176.870 0.196 0.000 1.023 194 L CA -0.484 54.432 54.840 0.127 0.000 0.811 194 L CB 1.749 43.861 42.059 0.087 0.000 1.249 194 L HN 0.176 nan 8.230 nan 0.000 0.431 195 S N 0.477 116.153 115.700 -0.040 0.000 2.526 195 S HA 0.463 4.933 4.470 -0.001 0.000 0.293 195 S C 0.028 174.461 174.600 -0.279 0.000 1.092 195 S CA -0.747 57.340 58.200 -0.189 0.000 0.980 195 S CB 1.362 64.275 63.200 -0.478 0.000 1.048 195 S HN 0.795 nan 8.310 nan 0.000 0.483 196 C N 2.424 121.470 119.300 -0.423 0.000 2.849 196 C HA 0.750 5.209 4.460 -0.001 0.000 0.271 196 C C 0.697 175.564 174.990 -0.205 0.000 1.519 196 C CA 0.087 58.725 59.018 -0.633 0.000 1.783 196 C CB -2.207 24.625 27.740 -1.513 0.000 2.869 196 C HN 0.767 nan 8.230 nan 0.000 0.527 197 S N -0.327 115.363 115.700 -0.017 0.000 3.813 197 S HA 0.404 4.873 4.470 -0.001 0.000 0.309 197 S C -0.029 174.617 174.600 0.076 0.000 1.136 197 S CA 0.164 58.365 58.200 0.002 0.000 1.190 197 S CB -0.056 63.071 63.200 -0.122 0.000 1.582 197 S HN 0.674 nan 8.310 nan 0.000 0.647 198 H N 0.428 119.436 119.070 -0.104 0.000 2.475 198 H HA 0.554 5.109 4.556 -0.001 0.000 0.276 198 H C -0.607 174.636 175.328 -0.142 0.000 1.126 198 H CA -0.590 55.281 56.048 -0.295 0.000 1.023 198 H CB -0.202 29.059 29.762 -0.836 0.000 1.669 198 H HN 0.291 nan 8.280 nan 0.000 0.573 199 K N 0.563 120.870 120.400 -0.156 0.000 2.098 199 K HA 0.256 4.575 4.320 -0.001 0.000 0.258 199 K C 1.064 177.629 176.600 -0.058 0.000 0.973 199 K CA -0.649 55.576 56.287 -0.104 0.000 0.898 199 K CB 2.872 35.320 32.500 -0.086 0.000 1.057 199 K HN -0.126 nan 8.250 nan 0.000 0.447 200 V N 1.523 121.386 119.914 -0.086 0.000 2.392 200 V HA -0.189 3.930 4.120 -0.001 0.000 0.249 200 V C 0.581 176.733 176.094 0.097 0.000 1.059 200 V CA 1.434 63.659 62.300 -0.125 0.000 1.051 200 V CB -1.055 30.605 31.823 -0.272 0.000 0.658 200 V HN 0.850 nan 8.190 nan 0.000 0.455 201 H N -2.621 116.398 119.070 -0.084 0.000 3.140 201 H HA 0.281 4.836 4.556 -0.001 0.000 0.336 201 H C -0.805 174.541 175.328 0.029 0.000 1.142 201 H CA -0.880 55.148 56.048 -0.033 0.000 1.308 201 H CB 0.658 30.429 29.762 0.016 0.000 1.970 201 H HN 0.023 nan 8.280 nan 0.000 0.521 202 D N 2.132 122.606 120.400 0.124 0.000 2.366 202 D HA 0.239 4.878 4.640 -0.001 0.000 0.205 202 D C 0.562 177.064 176.300 0.338 0.000 1.022 202 D CA 0.587 54.743 54.000 0.259 0.000 0.868 202 D CB 1.629 42.691 40.800 0.438 0.000 0.953 202 D HN 0.491 nan 8.370 nan 0.000 0.514 203 I N -0.354 120.333 120.570 0.196 0.000 2.842 203 I HA 0.442 4.611 4.170 -0.001 0.000 0.296 203 I C -2.190 173.826 176.117 -0.168 0.000 1.538 203 I CA -0.604 60.683 61.300 -0.022 0.000 0.994 203 I CB 1.982 40.005 38.000 0.039 0.000 1.372 203 I HN -0.164 nan 8.210 nan 0.000 0.478 204 A N 4.847 127.383 122.820 -0.472 0.000 2.539 204 A HA 0.902 5.222 4.320 -0.001 0.000 0.296 204 A C -2.061 174.997 177.584 -0.876 0.000 1.073 204 A CA -0.330 51.307 52.037 -0.666 0.000 0.700 204 A CB 1.406 19.799 19.000 -1.011 0.000 1.296 204 A HN 0.482 nan 8.150 nan 0.000 0.405 205 F N 0.215 119.779 119.950 -0.643 0.000 2.565 205 F HA 0.626 5.152 4.527 -0.001 0.000 0.313 205 F C -0.154 175.372 175.800 -0.456 0.000 1.091 205 F CA -0.699 57.021 58.000 -0.466 0.000 0.915 205 F CB 2.579 41.354 39.000 -0.375 0.000 1.208 205 F HN 0.343 nan 8.300 nan 0.000 0.453 206 V N 1.731 121.534 119.914 -0.185 0.000 2.540 206 V HA 0.329 4.449 4.120 -0.001 0.000 0.302 206 V C -0.526 175.387 176.094 -0.302 0.000 1.035 206 V CA -0.955 61.156 62.300 -0.315 0.000 0.873 206 V CB 1.837 33.374 31.823 -0.477 0.000 0.992 206 V HN 0.657 nan 8.190 nan 0.000 0.428 207 E N 3.754 123.833 120.200 -0.202 0.000 2.406 207 E HA 0.122 4.471 4.350 -0.001 0.000 0.258 207 E C -1.516 175.026 176.600 -0.097 0.000 1.043 207 E CA 0.648 56.981 56.400 -0.112 0.000 0.929 207 E CB 0.102 29.750 29.700 -0.087 0.000 0.969 207 E HN 0.477 nan 8.360 nan 0.000 0.462 208 Y N 5.281 125.465 120.300 -0.193 0.000 2.470 208 Y HA 0.332 4.881 4.550 -0.001 0.000 0.341 208 Y C -2.193 173.691 175.900 -0.026 0.000 1.021 208 Y CA -2.483 55.532 58.100 -0.142 0.000 1.025 208 Y CB 2.214 40.585 38.460 -0.148 0.000 1.266 208 Y HN 0.457 nan 8.280 nan 0.000 0.448 209 P HA -0.132 nan 4.420 nan 0.000 0.215 209 P C -0.449 176.734 177.300 -0.195 0.000 1.153 209 P CA 1.425 64.351 63.100 -0.291 0.000 0.853 209 P CB 0.365 31.853 31.700 -0.354 0.000 0.788 210 E N 0.062 120.105 120.200 -0.262 0.000 2.331 210 E HA 0.156 4.505 4.350 -0.001 0.000 0.272 210 E C 0.137 176.846 176.600 0.182 0.000 1.036 210 E CA -0.381 56.032 56.400 0.022 0.000 0.864 210 E CB 0.337 30.122 29.700 0.143 0.000 1.035 210 E HN 0.123 nan 8.360 nan 0.000 0.408 211 K N 1.064 121.519 120.400 0.092 0.000 2.139 211 K HA 0.682 5.001 4.320 -0.001 0.000 0.243 211 K C 0.614 177.172 176.600 -0.069 0.000 0.983 211 K CA -0.557 55.745 56.287 0.026 0.000 0.890 211 K CB 1.234 33.721 32.500 -0.022 0.000 1.090 211 K HN 0.522 nan 8.250 nan 0.000 0.445 212 G N 0.495 109.043 108.800 -0.419 0.000 2.155 212 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.257 212 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.257 212 G C -0.358 174.512 174.900 -0.050 0.000 0.983 212 G CA 0.148 44.972 45.100 -0.460 0.000 0.676 212 G HN 0.468 nan 8.290 nan 0.000 0.528 213 K N 0.083 120.590 120.400 0.178 0.000 2.185 213 K HA 0.503 4.822 4.320 -0.001 0.000 0.271 213 K C 0.171 176.910 176.600 0.232 0.000 1.013 213 K CA -0.694 55.728 56.287 0.225 0.000 0.943 213 K CB 1.695 34.337 32.500 0.236 0.000 0.998 213 K HN 0.262 nan 8.250 nan 0.000 0.468 214 L N 3.729 124.984 121.223 0.053 0.000 2.319 214 L HA 0.182 4.522 4.340 -0.001 0.000 0.281 214 L C 0.749 177.530 176.870 -0.148 0.000 1.005 214 L CA -0.171 54.644 54.840 -0.042 0.000 0.828 214 L CB 1.042 43.088 42.059 -0.021 0.000 1.227 214 L HN 0.768 nan 8.230 nan 0.000 0.415 215 H N 5.531 124.403 119.070 -0.329 0.000 2.355 215 H HA 0.136 4.691 4.556 -0.001 0.000 0.303 215 H C -0.091 175.146 175.328 -0.151 0.000 1.061 215 H CA 1.657 57.464 56.048 -0.401 0.000 1.368 215 H CB 0.352 29.817 29.762 -0.496 0.000 1.412 215 H HN 0.760 nan 8.280 nan 0.000 0.523 216 H N -3.030 115.930 119.070 -0.183 0.000 2.984 216 H HA 0.217 4.772 4.556 -0.001 0.000 0.298 216 H C -1.541 173.745 175.328 -0.071 0.000 1.378 216 H CA -0.785 55.184 56.048 -0.133 0.000 1.241 216 H CB -0.086 29.559 29.762 -0.194 0.000 1.894 216 H HN 0.194 nan 8.280 nan 0.000 0.511 217 C N 1.251 120.613 119.300 0.103 0.000 2.391 217 C HA 0.693 5.152 4.460 -0.001 0.000 0.339 217 C C 0.544 175.564 174.990 0.049 0.000 1.205 217 C CA -0.215 58.793 59.018 -0.017 0.000 1.937 217 C CB 1.331 29.194 27.740 0.204 0.000 2.341 217 C HN 0.679 nan 8.230 nan 0.000 0.516 218 S N 1.167 116.670 115.700 -0.329 0.000 2.513 218 S HA 0.836 5.305 4.470 -0.001 0.000 0.299 218 S C -1.387 172.953 174.600 -0.434 0.000 1.087 218 S CA -0.374 57.689 58.200 -0.229 0.000 1.012 218 S CB 0.466 63.322 63.200 -0.574 0.000 1.044 218 S HN 0.482 nan 8.310 nan 0.000 0.485 219 F N 3.020 123.084 119.950 0.190 0.000 2.520 219 F HA 0.553 5.079 4.527 -0.001 0.000 0.322 219 F C -0.183 175.689 175.800 0.119 0.000 1.103 219 F CA -0.920 57.156 58.000 0.126 0.000 0.926 219 F CB 1.588 40.632 39.000 0.074 0.000 1.154 219 F HN 0.427 nan 8.300 nan 0.000 0.453 220 L N 4.033 125.340 121.223 0.140 0.000 2.326 220 L HA 0.568 4.907 4.340 -0.001 0.000 0.278 220 L C -1.174 175.656 176.870 -0.066 0.000 1.092 220 L CA -0.156 54.617 54.840 -0.111 0.000 0.810 220 L CB 0.462 42.430 42.059 -0.152 0.000 1.153 220 L HN 0.453 nan 8.230 nan 0.000 0.439 221 L N 3.623 124.758 121.223 -0.146 0.000 2.313 221 L HA 0.471 4.810 4.340 -0.001 0.000 0.268 221 L C 1.259 178.087 176.870 -0.070 0.000 1.010 221 L CA -0.092 54.712 54.840 -0.060 0.000 0.814 221 L CB 1.485 43.524 42.059 -0.033 0.000 1.304 221 L HN 0.618 nan 8.230 nan 0.000 0.441 222 E N -0.039 120.152 120.200 -0.016 0.000 2.076 222 E HA 0.013 4.362 4.350 -0.001 0.000 0.190 222 E C 0.138 176.744 176.600 0.012 0.000 0.979 222 E CA 0.898 57.299 56.400 0.001 0.000 0.807 222 E CB 0.310 30.025 29.700 0.025 0.000 0.761 222 E HN 0.654 nan 8.360 nan 0.000 0.454 223 S N -2.084 113.629 115.700 0.022 0.000 2.688 223 S HA 0.158 4.628 4.470 -0.001 0.000 0.275 223 S C 0.150 174.834 174.600 0.140 0.000 1.175 223 S CA -0.905 57.340 58.200 0.075 0.000 0.818 223 S CB 0.457 63.696 63.200 0.064 0.000 1.157 223 S HN 0.373 nan 8.310 nan 0.000 0.482 224 W N 1.208 122.485 121.300 -0.037 0.000 2.358 224 W HA -0.086 4.574 4.660 -0.001 0.000 0.303 224 W C 1.406 177.900 176.519 -0.042 0.000 1.208 224 W CA 1.809 59.132 57.345 -0.038 0.000 1.274 224 W CB -0.111 29.333 29.460 -0.026 0.000 1.138 224 W HN 0.876 nan 8.180 nan 0.000 0.515 225 E N 0.035 120.216 120.200 -0.031 0.000 2.153 225 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 225 E C 2.063 178.551 176.600 -0.187 0.000 0.988 225 E CA 0.960 57.253 56.400 -0.179 0.000 0.811 225 E CB -0.355 29.294 29.700 -0.085 0.000 0.746 225 E HN 0.324 nan 8.360 nan 0.000 0.466 226 Q N 0.380 120.113 119.800 -0.111 0.000 2.167 226 Q HA -0.089 4.250 4.340 -0.001 0.000 0.202 226 Q C 2.417 178.334 176.000 -0.138 0.000 0.970 226 Q CA 0.719 56.456 55.803 -0.110 0.000 0.855 226 Q CB -0.318 28.383 28.738 -0.062 0.000 0.911 226 Q HN 0.199 nan 8.270 nan 0.000 0.438 227 V N 1.090 120.910 119.914 -0.157 0.000 2.343 227 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 227 V C 2.283 178.187 176.094 -0.318 0.000 1.051 227 V CA 1.454 63.637 62.300 -0.194 0.000 1.036 227 V CB -0.629 31.106 31.823 -0.146 0.000 0.654 227 V HN 0.245 nan 8.190 nan 0.000 0.451 228 L N 0.496 121.447 121.223 -0.453 0.000 2.093 228 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 228 L C 2.534 179.253 176.870 -0.252 0.000 1.085 228 L CA 2.012 56.606 54.840 -0.410 0.000 0.755 228 L CB -0.757 41.022 42.059 -0.466 0.000 0.904 228 L HN 0.222 nan 8.230 nan 0.000 0.435 229 R N -0.370 120.001 120.500 -0.215 0.000 2.081 229 R HA -0.144 4.195 4.340 -0.001 0.000 0.235 229 R C 2.149 178.362 176.300 -0.145 0.000 1.131 229 R CA 1.391 57.393 56.100 -0.163 0.000 0.960 229 R CB -0.408 29.801 30.300 -0.151 0.000 0.856 229 R HN 0.493 nan 8.270 nan 0.000 0.436 230 A N 0.340 123.076 122.820 -0.140 0.000 1.902 230 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 230 A C 2.358 179.880 177.584 -0.102 0.000 1.181 230 A CA 1.703 53.676 52.037 -0.107 0.000 0.623 230 A CB -1.255 17.700 19.000 -0.076 0.000 0.818 230 A HN 0.597 nan 8.150 nan 0.000 0.443 231 G N -0.016 108.705 108.800 -0.132 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 1.164 176.006 174.900 -0.096 0.000 1.168 231 G CA 1.230 46.257 45.100 -0.120 0.000 0.771 231 G HN 0.477 nan 8.290 nan 0.000 0.551 232 D N 0.788 121.123 120.400 -0.109 0.000 2.104 232 D HA -0.102 4.537 4.640 -0.001 0.000 0.194 232 D C 2.576 178.829 176.300 -0.079 0.000 0.994 232 D CA 0.665 54.611 54.000 -0.091 0.000 0.830 232 D CB -0.303 40.437 40.800 -0.099 0.000 0.959 232 D HN 0.366 nan 8.370 nan 0.000 0.452 233 I N 0.598 121.111 120.570 -0.095 0.000 2.264 233 I HA -0.285 3.884 4.170 -0.001 0.000 0.248 233 I C 2.529 178.601 176.117 -0.076 0.000 1.111 233 I CA 0.920 62.158 61.300 -0.103 0.000 1.382 233 I CB -0.233 37.681 38.000 -0.143 0.000 1.060 233 I HN -0.011 nan 8.210 nan 0.000 0.418 234 M N -0.342 119.230 119.600 -0.045 0.000 2.086 234 M HA -0.214 4.266 4.480 -0.001 0.000 0.261 234 M C 2.596 178.905 176.300 0.016 0.000 1.067 234 M CA 1.857 57.166 55.300 0.014 0.000 1.116 234 M CB -0.460 32.160 32.600 0.034 0.000 1.348 234 M HN 0.189 nan 8.290 nan 0.000 0.407 235 S N 0.480 116.174 115.700 -0.010 0.000 2.356 235 S HA -0.141 4.328 4.470 -0.001 0.000 0.223 235 S C 1.919 176.515 174.600 -0.006 0.000 1.032 235 S CA 1.356 59.552 58.200 -0.007 0.000 1.005 235 S CB -0.158 63.029 63.200 -0.023 0.000 0.867 235 S HN 0.380 nan 8.310 nan 0.000 0.449 236 M N 0.835 120.421 119.600 -0.023 0.000 2.195 236 M HA -0.125 4.354 4.480 -0.001 0.000 0.260 236 M C 0.960 177.255 176.300 -0.008 0.000 1.066 236 M CA 1.577 56.863 55.300 -0.024 0.000 1.089 236 M CB -0.548 32.026 32.600 -0.044 0.000 1.377 236 M HN 0.315 nan 8.290 nan 0.000 0.411 237 N N -0.001 118.699 118.700 -0.000 0.000 2.235 237 N HA 0.075 4.815 4.740 -0.001 0.000 0.209 237 N C -0.780 174.768 175.510 0.064 0.000 1.122 237 N CA -0.019 53.049 53.050 0.031 0.000 0.845 237 N CB 0.258 38.754 38.487 0.015 0.000 1.004 237 N HN 0.180 nan 8.380 nan 0.000 0.499 238 E N -0.285 119.944 120.200 0.048 0.000 2.297 238 E HA -0.186 4.163 4.350 -0.001 0.000 0.228 238 E C -0.910 175.743 176.600 0.088 0.000 1.213 238 E CA 0.075 56.508 56.400 0.055 0.000 0.712 238 E CB -1.264 28.461 29.700 0.041 0.000 1.202 238 E HN 0.094 nan 8.360 nan 0.000 0.376 239 V N 1.240 121.226 119.914 0.120 0.000 2.546 239 V HA 0.066 4.186 4.120 -0.001 0.000 0.284 239 V C 0.816 177.005 176.094 0.159 0.000 1.050 239 V CA -0.190 62.222 62.300 0.186 0.000 0.981 239 V CB 1.340 33.338 31.823 0.292 0.000 0.990 239 V HN 0.261 nan 8.190 nan 0.000 0.474 240 N N 3.103 121.919 118.700 0.194 0.000 2.431 240 N HA 0.235 4.974 4.740 -0.001 0.000 0.265 240 N C -0.688 174.986 175.510 0.273 0.000 1.184 240 N CA -0.360 52.839 53.050 0.247 0.000 0.943 240 N CB 1.017 39.683 38.487 0.298 0.000 1.080 240 N HN 0.424 nan 8.380 nan 0.000 0.477 241 V N 2.400 122.402 119.914 0.148 0.000 2.439 241 V HA 0.024 4.144 4.120 -0.001 0.000 0.282 241 V C 0.922 177.011 176.094 -0.009 0.000 1.039 241 V CA -0.387 61.905 62.300 -0.014 0.000 0.913 241 V CB 1.617 33.416 31.823 -0.041 0.000 0.983 241 V HN 0.693 nan 8.190 nan 0.000 0.460 242 D N 3.066 123.280 120.400 -0.309 0.000 2.128 242 D HA 0.013 4.652 4.640 -0.001 0.000 0.213 242 D C 0.347 176.599 176.300 -0.080 0.000 0.983 242 D CA 1.020 54.829 54.000 -0.318 0.000 0.889 242 D CB 0.292 40.620 40.800 -0.787 0.000 1.018 242 D HN 0.380 nan 8.370 nan 0.000 0.448 243 I N 1.262 121.781 120.570 -0.084 0.000 2.382 243 I HA 0.453 4.623 4.170 -0.001 0.000 0.285 243 I C 0.623 176.685 176.117 -0.091 0.000 1.007 243 I CA -0.663 60.617 61.300 -0.034 0.000 1.142 243 I CB 0.835 38.855 38.000 0.033 0.000 1.289 243 I HN 0.110 nan 8.210 nan 0.000 0.453 244 G N 8.202 116.962 108.800 -0.067 0.000 2.846 244 G HA2 0.097 4.057 3.960 -0.001 0.000 0.257 244 G HA3 0.097 4.057 3.960 -0.001 0.000 0.257 244 G C -2.396 172.449 174.900 -0.091 0.000 1.253 244 G CA -0.672 44.380 45.100 -0.079 0.000 0.918 244 G HN 0.589 nan 8.290 nan 0.000 0.597 245 P HA 0.143 nan 4.420 nan 0.000 0.261 245 P C -0.051 177.313 177.300 0.107 0.000 1.183 245 P CA 0.613 63.686 63.100 -0.046 0.000 0.761 245 P CB 1.128 32.718 31.700 -0.184 0.000 0.785 246 T N 1.471 116.114 114.554 0.149 0.000 2.658 246 T HA 0.466 4.815 4.350 -0.001 0.000 0.305 246 T C -1.488 173.197 174.700 -0.025 0.000 1.551 246 T CA -0.772 61.388 62.100 0.101 0.000 0.985 246 T CB 1.251 70.112 68.868 -0.012 0.000 1.731 246 T HN 0.452 nan 8.240 nan 0.000 0.486 247 R N 0.153 120.606 120.500 -0.079 0.000 2.589 247 R HA 0.630 4.969 4.340 -0.001 0.000 0.293 247 R C 0.643 176.897 176.300 -0.076 0.000 0.963 247 R CA 0.075 56.103 56.100 -0.120 0.000 0.905 247 R CB 0.663 30.918 30.300 -0.074 0.000 1.144 247 R HN 0.850 nan 8.270 nan 0.000 0.459 248 H N 1.546 120.544 119.070 -0.120 0.000 2.266 248 H HA 0.180 4.735 4.556 -0.001 0.000 0.309 248 H C 0.896 176.075 175.328 -0.249 0.000 1.054 248 H CA 1.326 57.254 56.048 -0.200 0.000 1.328 248 H CB 0.436 30.043 29.762 -0.259 0.000 1.407 248 H HN 0.833 nan 8.280 nan 0.000 0.508 249 G N -0.342 108.384 108.800 -0.123 0.000 2.659 249 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.202 249 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.202 249 G C -0.087 174.634 174.900 -0.298 0.000 1.186 249 G CA 0.065 45.044 45.100 -0.200 0.000 0.783 249 G HN 0.288 nan 8.290 nan 0.000 0.521 250 V N 3.318 122.762 119.914 -0.783 0.000 2.352 250 V HA 0.472 4.591 4.120 -0.001 0.000 0.253 250 V C 1.383 177.074 176.094 -0.671 0.000 1.083 250 V CA 1.823 63.571 62.300 -0.921 0.000 0.993 250 V CB -0.305 30.626 31.823 -1.486 0.000 1.111 250 V HN 1.425 nan 8.190 nan 0.000 0.490 251 T N 1.848 116.214 114.554 -0.314 0.000 5.707 251 T HA -0.233 4.116 4.350 -0.001 0.000 0.271 251 T C 1.038 175.686 174.700 -0.087 0.000 2.204 251 T CA 0.230 62.173 62.100 -0.263 0.000 3.764 251 T CB -0.946 67.688 68.868 -0.390 0.000 0.583 251 T HN 0.666 nan 8.240 nan 0.000 0.832 252 R N 0.476 120.950 120.500 -0.044 0.000 3.922 252 R HA -0.133 4.206 4.340 -0.001 0.000 0.447 252 R C 0.862 177.156 176.300 -0.010 0.000 1.035 252 R CA 0.917 56.996 56.100 -0.034 0.000 1.289 252 R CB -2.170 28.146 30.300 0.027 0.000 1.906 252 R HN 1.004 nan 8.270 nan 0.000 0.540 253 G N 0.877 109.713 108.800 0.061 0.000 2.313 253 G HA2 0.250 4.209 3.960 -0.001 0.000 0.250 253 G HA3 0.250 4.209 3.960 -0.001 0.000 0.250 253 G C 0.273 175.208 174.900 0.058 0.000 1.281 253 G CA -0.058 45.166 45.100 0.207 0.000 0.917 253 G HN 0.274 nan 8.290 nan 0.000 0.501 254 C N 2.297 121.659 119.300 0.104 0.000 2.373 254 C HA 0.739 5.198 4.460 -0.001 0.000 0.354 254 C C 0.959 176.040 174.990 0.152 0.000 1.249 254 C CA -0.355 58.681 59.018 0.029 0.000 1.784 254 C CB -0.167 27.548 27.740 -0.042 0.000 2.408 254 C HN 0.881 nan 8.230 nan 0.000 0.542 255 T N 3.164 117.683 114.554 -0.059 0.000 2.754 255 T HA 0.773 5.122 4.350 -0.001 0.000 0.296 255 T C -1.557 172.959 174.700 -0.306 0.000 1.205 255 T CA -0.378 61.617 62.100 -0.174 0.000 1.009 255 T CB 0.931 69.508 68.868 -0.485 0.000 1.368 255 T HN 0.540 nan 8.240 nan 0.000 0.509 256 I N 1.658 121.981 120.570 -0.412 0.000 2.692 256 I HA 0.434 4.603 4.170 -0.001 0.000 0.293 256 I C -1.645 174.121 176.117 -0.586 0.000 1.200 256 I CA -0.907 60.141 61.300 -0.419 0.000 1.036 256 I CB 2.274 40.121 38.000 -0.254 0.000 1.258 256 I HN 0.580 nan 8.210 nan 0.000 0.421 257 Y N 3.633 123.703 120.300 -0.385 0.000 2.393 257 Y HA 0.824 5.373 4.550 -0.001 0.000 0.341 257 Y C 0.285 175.737 175.900 -0.746 0.000 0.988 257 Y CA -0.745 56.998 58.100 -0.595 0.000 1.078 257 Y CB 2.093 40.210 38.460 -0.572 0.000 1.203 257 Y HN 0.635 nan 8.280 nan 0.000 0.453 258 A N 2.309 124.597 122.820 -0.886 0.000 2.564 258 A HA 0.792 5.111 4.320 -0.001 0.000 0.288 258 A C -1.974 175.149 177.584 -0.768 0.000 1.164 258 A CA -0.780 50.781 52.037 -0.792 0.000 0.712 258 A CB 1.515 20.168 19.000 -0.577 0.000 1.303 258 A HN 0.680 nan 8.150 nan 0.000 0.418 259 W N 1.160 122.426 121.300 -0.057 0.000 2.666 259 W HA 0.414 5.074 4.660 -0.001 0.000 0.334 259 W C -0.727 175.823 176.519 0.052 0.000 1.051 259 W CA -0.367 57.009 57.345 0.051 0.000 1.224 259 W CB 1.879 31.312 29.460 -0.045 0.000 1.405 259 W HN 0.996 nan 8.180 nan 0.000 0.513 260 D N 1.039 121.499 120.400 0.099 0.000 2.433 260 D HA 0.218 4.857 4.640 -0.001 0.000 0.255 260 D C -1.855 174.162 176.300 -0.472 0.000 1.226 260 D CA -1.475 52.057 54.000 -0.781 0.000 1.015 260 D CB 0.078 40.400 40.800 -0.797 0.000 1.091 260 D HN -0.046 nan 8.370 nan 0.000 0.527 261 P HA -0.037 nan 4.420 nan 0.000 0.221 261 P C 0.484 177.704 177.300 -0.133 0.000 1.145 261 P CA 1.104 64.050 63.100 -0.257 0.000 0.795 261 P CB 0.149 31.730 31.700 -0.198 0.000 0.775 262 S N -2.124 113.515 115.700 -0.101 0.000 2.557 262 S HA 0.361 4.831 4.470 -0.001 0.000 0.223 262 S C 1.471 176.052 174.600 -0.030 0.000 0.969 262 S CA 0.399 58.573 58.200 -0.042 0.000 0.927 262 S CB -0.165 63.036 63.200 0.001 0.000 0.806 262 S HN 0.305 nan 8.310 nan 0.000 0.489 263 G N 2.175 110.959 108.800 -0.026 0.000 2.175 263 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.244 263 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.244 263 G C -0.274 174.748 174.900 0.202 0.000 0.982 263 G CA -0.470 44.611 45.100 -0.031 0.000 0.641 263 G HN 0.558 nan 8.290 nan 0.000 0.527 264 N N 0.648 119.483 118.700 0.225 0.000 2.442 264 N HA 0.389 5.128 4.740 -0.001 0.000 0.265 264 N C 0.422 176.157 175.510 0.375 0.000 1.138 264 N CA -0.405 52.806 53.050 0.269 0.000 0.956 264 N CB 0.619 39.260 38.487 0.257 0.000 1.067 264 N HN 0.400 nan 8.380 nan 0.000 0.474 265 R N 3.170 123.812 120.500 0.237 0.000 2.438 265 R HA 0.238 4.577 4.340 -0.001 0.000 0.287 265 R C -0.933 175.462 176.300 0.158 0.000 1.077 265 R CA -0.183 55.866 56.100 -0.086 0.000 1.034 265 R CB 0.323 30.342 30.300 -0.468 0.000 0.993 265 R HN 0.555 nan 8.270 nan 0.000 0.459 266 F N 0.216 120.178 119.950 0.019 0.000 2.640 266 F HA 0.600 5.126 4.527 -0.001 0.000 0.324 266 F C -1.059 174.870 175.800 0.214 0.000 1.077 266 F CA -1.116 57.014 58.000 0.217 0.000 0.965 266 F CB 1.451 40.639 39.000 0.315 0.000 1.351 266 F HN 0.492 nan 8.300 nan 0.000 0.487 267 E N 0.451 120.900 120.200 0.415 0.000 2.340 267 E HA 0.528 4.878 4.350 -0.001 0.000 0.273 267 E C -1.819 175.002 176.600 0.369 0.000 0.891 267 E CA -0.987 55.538 56.400 0.208 0.000 0.757 267 E CB 2.414 32.252 29.700 0.230 0.000 1.231 267 E HN 0.895 nan 8.360 nan 0.000 0.439 268 T N 1.524 116.193 114.554 0.193 0.000 2.906 268 T HA 0.614 4.963 4.350 -0.001 0.000 0.302 268 T C -0.675 174.161 174.700 0.227 0.000 1.002 268 T CA -0.689 61.564 62.100 0.255 0.000 0.988 268 T CB 0.021 68.984 68.868 0.159 0.000 0.972 268 T HN 0.398 nan 8.240 nan 0.000 0.447 269 F N 2.168 122.149 119.950 0.051 0.000 2.824 269 F HA 0.974 5.500 4.527 -0.002 0.000 0.330 269 F C -1.730 174.118 175.800 0.079 0.000 1.175 269 F CA -1.968 56.053 58.000 0.036 0.000 0.974 269 F CB 1.593 40.604 39.000 0.019 0.000 1.430 269 F HN 0.756 nan 8.300 nan 0.000 0.507 270 M N 0.505 119.879 119.600 -0.377 0.000 2.732 270 M HA 0.852 5.332 4.480 -0.001 0.000 0.272 270 M C -0.550 175.691 176.300 -0.098 0.000 1.203 270 M CA -0.345 54.682 55.300 -0.456 0.000 0.841 270 M CB 1.325 33.822 32.600 -0.172 0.000 1.685 270 M HN 2.228 nan 8.290 nan 0.000 0.492 271 G N -0.763 107.985 108.800 -0.087 0.000 2.663 271 G HA2 0.601 4.560 3.960 -0.001 0.000 0.686 271 G HA3 0.601 4.560 3.960 -0.001 0.000 0.686 271 G C -0.235 174.689 174.900 0.040 0.000 1.288 271 G CA -0.133 44.971 45.100 0.006 0.000 0.836 271 G HN 3.012 nan 8.290 nan 0.000 0.584 272 G N -1.328 107.447 108.800 -0.042 0.000 2.326 272 G HA2 0.655 4.614 3.960 -0.001 0.000 0.413 272 G HA3 0.655 4.614 3.960 -0.001 0.000 0.413 272 G C -0.247 174.476 174.900 -0.295 0.000 1.444 272 G CA 0.173 45.177 45.100 -0.160 0.000 1.002 272 G HN 2.207 nan 8.290 nan 0.000 0.649 273 Y N -0.723 119.464 120.300 -0.188 0.000 2.488 273 Y HA 0.798 5.347 4.550 -0.001 0.000 0.385 273 Y C 0.796 176.389 175.900 -0.511 0.000 1.371 273 Y CA -0.673 57.258 58.100 -0.283 0.000 1.712 273 Y CB 0.644 39.088 38.460 -0.027 0.000 1.715 273 Y HN 0.529 nan 8.280 nan 0.000 0.607 274 H N 0.803 120.133 119.070 0.433 0.000 2.380 274 H HA 0.301 4.856 4.556 -0.001 0.000 0.231 274 H C -2.745 172.753 175.328 0.282 0.000 1.415 274 H CA -1.862 54.347 56.048 0.269 0.000 1.433 274 H CB 0.320 30.235 29.762 0.254 0.000 1.544 274 H HN 0.475 nan 8.280 nan 0.000 0.503 275 P HA 0.126 nan 4.420 nan 0.000 0.272 275 P C -0.698 176.527 177.300 -0.126 0.000 1.223 275 P CA 0.021 63.313 63.100 0.321 0.000 0.784 275 P CB 1.405 33.435 31.700 0.550 0.000 0.923 276 Y N 0.251 120.334 120.300 -0.362 0.000 2.576 276 Y HA 0.293 4.843 4.550 -0.000 0.000 0.346 276 Y C -1.386 174.188 175.900 -0.543 0.000 1.018 276 Y CA -2.100 55.782 58.100 -0.365 0.000 1.050 276 Y CB 1.489 39.640 38.460 -0.515 0.000 1.280 276 Y HN 0.211 nan 8.280 nan 0.000 0.474 277 P HA -0.177 nan 4.420 nan 0.000 0.220 277 P C 0.597 177.703 177.300 -0.324 0.000 1.144 277 P CA 1.901 64.475 63.100 -0.878 0.000 0.800 277 P CB 0.212 31.598 31.700 -0.523 0.000 0.772 278 D N -2.760 117.562 120.400 -0.131 0.000 2.349 278 D HA -0.119 4.520 4.640 -0.001 0.000 0.224 278 D C 0.307 176.761 176.300 0.257 0.000 1.029 278 D CA 0.012 54.037 54.000 0.041 0.000 0.879 278 D CB -0.564 40.264 40.800 0.046 0.000 0.906 278 D HN 0.252 nan 8.370 nan 0.000 0.528 279 Y N 0.963 121.301 120.300 0.063 0.000 2.301 279 Y HA 0.182 4.731 4.550 -0.002 0.000 0.325 279 Y C 1.099 177.082 175.900 0.139 0.000 1.203 279 Y CA -1.057 57.116 58.100 0.122 0.000 1.255 279 Y CB 1.015 39.600 38.460 0.207 0.000 1.232 279 Y HN -0.242 nan 8.280 nan 0.000 0.501 280 E N 4.403 124.736 120.200 0.222 0.000 2.301 280 E HA 0.197 4.546 4.350 -0.001 0.000 0.275 280 E C -2.165 174.538 176.600 0.171 0.000 1.030 280 E CA -2.036 54.459 56.400 0.157 0.000 0.852 280 E CB 0.501 30.242 29.700 0.067 0.000 1.060 280 E HN 0.376 nan 8.360 nan 0.000 0.401 281 P HA 0.105 nan 4.420 nan 0.000 0.270 281 P C -0.318 177.043 177.300 0.101 0.000 1.223 281 P CA -0.082 63.127 63.100 0.181 0.000 0.785 281 P CB 0.793 32.605 31.700 0.187 0.000 0.923 282 L N 0.865 122.151 121.223 0.105 0.000 2.334 282 L HA 0.370 4.710 4.340 -0.001 0.000 0.275 282 L C 0.621 177.517 176.870 0.043 0.000 1.036 282 L CA -0.441 54.407 54.840 0.012 0.000 0.807 282 L CB 1.461 43.518 42.059 -0.003 0.000 1.231 282 L HN 0.377 nan 8.230 nan 0.000 0.438 283 S N 0.557 116.210 115.700 -0.078 0.000 2.513 283 S HA 0.582 5.051 4.470 -0.001 0.000 0.299 283 S C -1.493 172.996 174.600 -0.186 0.000 1.087 283 S CA -0.590 57.604 58.200 -0.010 0.000 1.012 283 S CB 1.417 64.623 63.200 0.010 0.000 1.044 283 S HN 0.354 nan 8.310 nan 0.000 0.485 284 W N 1.558 122.891 121.300 0.056 0.000 2.702 284 W HA 0.454 5.113 4.660 -0.001 0.000 0.331 284 W C 0.329 176.916 176.519 0.114 0.000 1.049 284 W CA -0.645 56.740 57.345 0.067 0.000 1.230 284 W CB 1.264 30.759 29.460 0.058 0.000 1.408 284 W HN 0.639 nan 8.180 nan 0.000 0.492 285 T N -0.665 114.064 114.554 0.291 0.000 2.897 285 T HA 0.055 4.405 4.350 -0.001 0.000 0.294 285 T C 0.547 175.438 174.700 0.318 0.000 1.004 285 T CA -0.348 61.900 62.100 0.247 0.000 1.106 285 T CB 0.984 69.948 68.868 0.160 0.000 0.949 285 T HN 0.474 nan 8.240 nan 0.000 0.520 286 Y N 2.733 123.131 120.300 0.164 0.000 2.165 286 Y HA -0.234 4.315 4.550 -0.001 0.000 0.286 286 Y C 2.092 178.096 175.900 0.174 0.000 1.155 286 Y CA 2.605 60.782 58.100 0.129 0.000 1.164 286 Y CB -0.596 37.883 38.460 0.030 0.000 0.978 286 Y HN 0.918 nan 8.280 nan 0.000 0.513 287 D N -0.913 119.599 120.400 0.186 0.000 2.182 287 D HA -0.242 4.397 4.640 -0.001 0.000 0.201 287 D C 1.395 177.743 176.300 0.079 0.000 0.986 287 D CA 1.700 55.760 54.000 0.100 0.000 0.847 287 D CB -0.831 40.047 40.800 0.129 0.000 0.942 287 D HN 0.347 nan 8.370 nan 0.000 0.467 288 N N -1.460 117.329 118.700 0.147 0.000 2.295 288 N HA 0.040 4.780 4.740 -0.001 0.000 0.221 288 N C 0.490 176.131 175.510 0.219 0.000 1.129 288 N CA -0.378 52.778 53.050 0.177 0.000 0.836 288 N CB -0.555 38.062 38.487 0.218 0.000 1.040 288 N HN 0.115 nan 8.380 nan 0.000 0.494 289 F N 1.179 121.108 119.950 -0.035 0.000 2.095 289 F HA -0.125 4.401 4.527 -0.001 0.000 0.298 289 F C 2.095 177.830 175.800 -0.108 0.000 1.104 289 F CA 1.466 59.406 58.000 -0.101 0.000 1.232 289 F CB -0.686 38.147 39.000 -0.279 0.000 0.987 289 F HN 0.172 nan 8.300 nan 0.000 0.475 290 A N 0.061 122.794 122.820 -0.146 0.000 1.869 290 A HA -0.379 3.940 4.320 -0.001 0.000 0.218 290 A C 2.266 179.704 177.584 -0.243 0.000 1.203 290 A CA 2.287 54.197 52.037 -0.212 0.000 0.638 290 A CB -1.414 17.541 19.000 -0.074 0.000 0.831 290 A HN 0.621 nan 8.150 nan 0.000 0.450 291 Q N -0.723 119.003 119.800 -0.123 0.000 2.181 291 Q HA -0.108 4.231 4.340 -0.001 0.000 0.205 291 Q C 1.913 177.806 176.000 -0.179 0.000 0.980 291 Q CA 1.722 57.481 55.803 -0.074 0.000 0.862 291 Q CB -0.561 28.219 28.738 0.070 0.000 0.905 291 Q HN 0.599 nan 8.270 nan 0.000 0.429 292 G N 1.314 109.832 108.800 -0.471 0.000 2.422 292 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.218 292 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.218 292 G C 1.334 175.712 174.900 -0.870 0.000 1.140 292 G CA 0.542 44.925 45.100 -1.196 0.000 0.775 292 G HN 0.402 nan 8.290 nan 0.000 0.545 293 L N -0.510 120.297 121.223 -0.693 0.000 2.202 293 L HA 0.217 4.557 4.340 -0.001 0.000 0.205 293 L C -0.594 176.199 176.870 -0.128 0.000 1.083 293 L CA 1.289 55.846 54.840 -0.472 0.000 0.790 293 L CB 0.108 41.803 42.059 -0.608 0.000 0.942 293 L HN 0.054 nan 8.230 nan 0.000 0.452 294 D N -1.284 119.027 120.400 -0.148 0.000 2.402 294 D HA 0.039 4.678 4.640 -0.001 0.000 0.252 294 D C 0.325 176.604 176.300 -0.034 0.000 1.294 294 D CA -0.462 53.507 54.000 -0.052 0.000 0.948 294 D CB 0.997 41.764 40.800 -0.055 0.000 1.202 294 D HN 0.068 nan 8.370 nan 0.000 0.561 295 Y N 5.757 125.993 120.300 -0.107 0.000 2.070 295 Y HA -0.034 4.515 4.550 -0.001 0.000 0.279 295 Y C -0.704 175.171 175.900 -0.043 0.000 1.134 295 Y CA 2.062 60.121 58.100 -0.068 0.000 1.113 295 Y CB -0.959 37.470 38.460 -0.052 0.000 0.981 295 Y HN 0.363 nan 8.280 nan 0.000 0.487 296 P HA -0.211 nan 4.420 nan 0.000 0.217 296 P C -0.325 176.890 177.300 -0.142 0.000 1.148 296 P CA 1.690 64.727 63.100 -0.104 0.000 0.834 296 P CB 0.044 31.739 31.700 -0.007 0.000 0.783 297 Q N 0.000 119.733 119.800 -0.111 0.000 2.315 297 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 297 Q CA 0.000 55.747 55.803 -0.093 0.000 1.022 297 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 297 Q HN 0.000 nan 8.270 nan 0.000 0.481