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 3b5u_1_J DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HRKCF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.312 176.300 0.020 0.000 2.045 1 D CA 0.000 54.012 54.000 0.021 0.000 0.868 1 D CB 0.000 40.803 40.800 0.004 0.000 0.688 2 E N 1.566 121.771 120.200 0.007 0.000 2.284 2 E HA -0.212 4.138 4.350 -0.001 0.000 0.200 2 E C 1.012 177.607 176.600 -0.008 0.000 1.008 2 E CA 1.611 58.003 56.400 -0.013 0.000 0.829 2 E CB 0.016 29.710 29.700 -0.010 0.000 0.744 2 E HN 0.462 nan 8.360 nan 0.000 0.491 3 D N 0.390 120.820 120.400 0.049 0.000 3.208 3 D HA -0.086 4.554 4.640 -0.001 0.000 0.281 3 D C 1.867 178.267 176.300 0.167 0.000 1.328 3 D CA 0.674 54.740 54.000 0.111 0.000 1.102 3 D CB 0.135 41.047 40.800 0.185 0.000 1.267 3 D HN 0.237 nan 8.370 nan 0.000 0.405 4 E N 1.009 121.300 120.200 0.151 0.000 2.106 4 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 4 E C 1.755 178.439 176.600 0.140 0.000 0.984 4 E CA 1.883 58.372 56.400 0.149 0.000 0.806 4 E CB -0.435 29.321 29.700 0.092 0.000 0.750 4 E HN 0.306 nan 8.360 nan 0.000 0.458 5 T N -0.649 113.974 114.554 0.116 0.000 2.976 5 T HA -0.065 4.285 4.350 -0.001 0.000 0.257 5 T C 2.199 177.047 174.700 0.248 0.000 1.051 5 T CA 1.504 63.673 62.100 0.116 0.000 1.141 5 T CB -0.782 68.105 68.868 0.032 0.000 0.881 5 T HN 0.289 nan 8.240 nan 0.000 0.461 6 T N 0.928 115.617 114.554 0.224 0.000 3.007 6 T HA 0.344 4.694 4.350 -0.001 0.000 0.270 6 T C 1.092 176.029 174.700 0.395 0.000 1.107 6 T CA 0.286 62.581 62.100 0.325 0.000 1.118 6 T CB -0.793 68.066 68.868 -0.015 0.000 0.889 6 T HN 0.647 nan 8.240 nan 0.000 0.506 7 A N 1.552 124.545 122.820 0.288 0.000 2.540 7 A HA 0.529 4.849 4.320 -0.001 0.000 0.239 7 A C 0.197 177.887 177.584 0.177 0.000 1.061 7 A CA -0.243 51.934 52.037 0.234 0.000 0.758 7 A CB -0.195 18.996 19.000 0.318 0.000 0.991 7 A HN 0.592 nan 8.150 nan 0.000 0.502 8 L N 2.461 123.698 121.223 0.024 0.000 2.334 8 L HA 0.675 5.015 4.340 -0.001 0.000 0.272 8 L C -0.614 176.251 176.870 -0.009 0.000 1.020 8 L CA -0.878 53.885 54.840 -0.128 0.000 0.812 8 L CB 1.845 43.773 42.059 -0.219 0.000 1.264 8 L HN 0.431 nan 8.230 nan 0.000 0.439 9 V N 0.866 120.798 119.914 0.031 0.000 2.686 9 V HA 0.325 4.444 4.120 -0.001 0.000 0.306 9 V C -0.951 175.314 176.094 0.285 0.000 1.065 9 V CA -0.607 61.721 62.300 0.047 0.000 0.894 9 V CB 2.062 33.699 31.823 -0.311 0.000 1.004 9 V HN 0.893 nan 8.190 nan 0.000 0.424 10 C N 3.700 123.131 119.300 0.219 0.000 3.123 10 C HA 0.426 4.886 4.460 -0.001 0.000 0.284 10 C C -0.168 174.961 174.990 0.232 0.000 1.076 10 C CA -0.770 58.389 59.018 0.236 0.000 1.416 10 C CB -0.659 27.146 27.740 0.108 0.000 1.841 10 C HN 1.036 nan 8.230 nan 0.000 0.501 11 D N 3.528 124.116 120.400 0.313 0.000 2.349 11 D HA 0.046 4.686 4.640 -0.001 0.000 0.266 11 D C 0.418 176.792 176.300 0.123 0.000 1.293 11 D CA 0.697 54.830 54.000 0.221 0.000 0.926 11 D CB 0.582 41.543 40.800 0.267 0.000 1.090 11 D HN 0.559 nan 8.370 nan 0.000 0.502 12 N N 3.752 122.531 118.700 0.131 0.000 2.739 12 N HA 0.186 4.926 4.740 -0.001 0.000 0.266 12 N C 0.188 175.716 175.510 0.030 0.000 1.168 12 N CA -0.092 53.010 53.050 0.087 0.000 1.055 12 N CB 1.012 39.603 38.487 0.174 0.000 1.393 12 N HN 0.443 nan 8.380 nan 0.000 0.514 13 G N -0.425 108.370 108.800 -0.008 0.000 2.451 13 G HA2 0.130 4.090 3.960 -0.001 0.000 0.303 13 G HA3 0.130 4.090 3.960 -0.001 0.000 0.303 13 G C 0.806 175.683 174.900 -0.038 0.000 1.166 13 G CA -0.612 44.483 45.100 -0.009 0.000 0.884 13 G HN 0.347 nan 8.290 nan 0.000 0.514 14 S N -0.454 115.237 115.700 -0.015 0.000 2.776 14 S HA 0.180 4.649 4.470 -0.001 0.000 0.242 14 S C 1.420 176.004 174.600 -0.027 0.000 0.977 14 S CA 0.723 58.911 58.200 -0.020 0.000 0.985 14 S CB -0.139 63.067 63.200 0.010 0.000 0.782 14 S HN 1.359 nan 8.310 nan 0.000 0.542 15 G N -0.200 108.564 108.800 -0.060 0.000 4.167 15 G HA2 0.237 4.196 3.960 -0.001 0.000 0.201 15 G HA3 0.237 4.196 3.960 -0.001 0.000 0.201 15 G C -0.413 174.412 174.900 -0.124 0.000 1.186 15 G CA -0.360 44.699 45.100 -0.069 0.000 0.979 15 G HN 0.302 nan 8.290 nan 0.000 0.460 16 L N 2.086 123.236 121.223 -0.121 0.000 2.362 16 L HA 0.726 5.066 4.340 -0.001 0.000 0.271 16 L C -0.065 176.667 176.870 -0.230 0.000 1.002 16 L CA -0.868 53.869 54.840 -0.170 0.000 0.818 16 L CB 1.621 43.630 42.059 -0.083 0.000 1.298 16 L HN -0.045 nan 8.230 nan 0.000 0.420 17 V N 2.482 122.130 119.914 -0.442 0.000 2.644 17 V HA 0.396 4.516 4.120 -0.001 0.000 0.295 17 V C -0.035 175.891 176.094 -0.280 0.000 1.053 17 V CA -0.725 61.321 62.300 -0.423 0.000 0.987 17 V CB 1.825 33.144 31.823 -0.840 0.000 1.006 17 V HN 0.628 nan 8.190 nan 0.000 0.472 18 K N 3.009 123.326 120.400 -0.138 0.000 2.507 18 K HA 0.752 5.072 4.320 -0.001 0.000 0.253 18 K C -0.476 176.036 176.600 -0.146 0.000 0.969 18 K CA 0.085 56.237 56.287 -0.224 0.000 0.908 18 K CB 1.822 34.191 32.500 -0.217 0.000 1.127 18 K HN 0.881 nan 8.250 nan 0.000 0.437 19 A N 1.731 124.456 122.820 -0.159 0.000 2.387 19 A HA 0.985 5.304 4.320 -0.001 0.000 0.303 19 A C 0.073 177.690 177.584 0.055 0.000 1.145 19 A CA -0.104 51.978 52.037 0.074 0.000 0.801 19 A CB 1.455 20.501 19.000 0.076 0.000 1.342 19 A HN 0.728 nan 8.150 nan 0.000 0.440 20 G N -1.319 107.629 108.800 0.247 0.000 2.491 20 G HA2 0.425 4.385 3.960 -0.001 0.000 0.183 20 G HA3 0.425 4.385 3.960 -0.001 0.000 0.183 20 G C -1.242 173.746 174.900 0.145 0.000 1.221 20 G CA -0.461 44.812 45.100 0.289 0.000 0.996 20 G HN 0.784 nan 8.290 nan 0.000 0.474 21 F N 0.855 121.056 119.950 0.418 0.000 2.631 21 F HA 0.770 5.297 4.527 -0.001 0.000 0.328 21 F C 0.746 176.595 175.800 0.082 0.000 1.067 21 F CA -0.276 57.848 58.000 0.207 0.000 0.969 21 F CB 2.186 41.278 39.000 0.152 0.000 1.332 21 F HN 0.688 nan 8.300 nan 0.000 0.490 22 A N 0.433 123.388 122.820 0.226 0.000 2.362 22 A HA 0.535 4.855 4.320 -0.001 0.000 0.276 22 A C 0.780 178.419 177.584 0.093 0.000 1.153 22 A CA 0.671 52.737 52.037 0.049 0.000 0.813 22 A CB -0.523 18.506 19.000 0.047 0.000 1.081 22 A HN 1.398 nan 8.150 nan 0.000 0.507 23 G N 2.038 110.855 108.800 0.030 0.000 2.545 23 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.195 23 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.195 23 G C -0.234 174.712 174.900 0.076 0.000 1.009 23 G CA 0.009 45.132 45.100 0.039 0.000 0.703 23 G HN 0.693 nan 8.290 nan 0.000 0.479 24 D N 1.183 121.686 120.400 0.172 0.000 2.304 24 D HA 0.407 5.047 4.640 -0.001 0.000 0.250 24 D C 0.622 177.100 176.300 0.298 0.000 1.107 24 D CA -0.097 54.047 54.000 0.239 0.000 0.885 24 D CB 1.388 42.403 40.800 0.359 0.000 1.192 24 D HN 0.256 nan 8.370 nan 0.000 0.436 25 D N 0.624 121.141 120.400 0.195 0.000 2.178 25 D HA 0.031 4.671 4.640 -0.001 0.000 0.202 25 D C 0.368 176.815 176.300 0.244 0.000 0.974 25 D CA 0.900 55.008 54.000 0.182 0.000 0.841 25 D CB 0.284 41.140 40.800 0.094 0.000 0.953 25 D HN 0.400 nan 8.370 nan 0.000 0.478 26 A N 0.320 123.227 122.820 0.145 0.000 2.449 26 A HA 0.530 4.850 4.320 -0.001 0.000 0.302 26 A C -2.594 174.677 177.584 -0.521 0.000 1.048 26 A CA -1.497 50.450 52.037 -0.151 0.000 0.708 26 A CB 1.144 20.052 19.000 -0.153 0.000 1.274 26 A HN -0.171 nan 8.150 nan 0.000 0.410 27 P HA 0.116 nan 4.420 nan 0.000 0.266 27 P C 0.125 177.033 177.300 -0.655 0.000 1.195 27 P CA 0.056 62.275 63.100 -1.468 0.000 0.768 27 P CB 1.048 31.859 31.700 -1.481 0.000 0.838 28 R N 2.529 122.779 120.500 -0.417 0.000 2.100 28 R HA 0.204 4.544 4.340 -0.001 0.000 0.220 28 R C 0.578 176.819 176.300 -0.098 0.000 1.091 28 R CA 1.058 57.088 56.100 -0.116 0.000 0.986 28 R CB -0.314 30.062 30.300 0.125 0.000 0.888 28 R HN 0.637 nan 8.270 nan 0.000 0.444 29 A N -0.048 122.707 122.820 -0.109 0.000 2.331 29 A HA 0.631 4.951 4.320 -0.001 0.000 0.320 29 A C -1.357 176.232 177.584 0.007 0.000 1.138 29 A CA -0.619 51.425 52.037 0.012 0.000 0.790 29 A CB 1.815 20.886 19.000 0.118 0.000 1.206 29 A HN 0.009 nan 8.150 nan 0.000 0.470 30 V N 3.601 123.574 119.914 0.097 0.000 2.501 30 V HA 0.508 4.628 4.120 -0.001 0.000 0.277 30 V C -1.067 175.136 176.094 0.182 0.000 1.004 30 V CA -0.270 62.050 62.300 0.034 0.000 0.862 30 V CB -0.114 31.688 31.823 -0.035 0.000 1.035 30 V HN 0.847 nan 8.190 nan 0.000 0.448 31 F N 3.842 123.780 119.950 -0.020 0.000 2.588 31 F HA 0.939 5.466 4.527 -0.001 0.000 0.310 31 F C -2.843 172.934 175.800 -0.038 0.000 1.082 31 F CA -2.969 55.025 58.000 -0.011 0.000 0.929 31 F CB 1.919 40.942 39.000 0.038 0.000 1.254 31 F HN 0.204 nan 8.300 nan 0.000 0.455 32 P HA 0.048 nan 4.420 nan 0.000 0.269 32 P C -0.710 176.511 177.300 -0.132 0.000 1.209 32 P CA -0.186 62.858 63.100 -0.093 0.000 0.776 32 P CB 1.189 32.841 31.700 -0.080 0.000 0.876 33 S N 3.111 118.666 115.700 -0.242 0.000 3.170 33 S HA 0.372 4.841 4.470 -0.001 0.000 0.257 33 S C 0.168 174.579 174.600 -0.314 0.000 1.284 33 S CA -0.378 57.679 58.200 -0.239 0.000 0.973 33 S CB -0.623 62.429 63.200 -0.245 0.000 1.330 33 S HN 0.246 nan 8.310 nan 0.000 0.493 34 I N 2.218 122.634 120.570 -0.257 0.000 2.569 34 I HA 0.484 4.654 4.170 -0.001 0.000 0.290 34 I C -0.563 175.467 176.117 -0.145 0.000 1.088 34 I CA -0.878 60.219 61.300 -0.339 0.000 1.047 34 I CB 1.648 39.432 38.000 -0.361 0.000 1.237 34 I HN 0.076 nan 8.210 nan 0.000 0.421 35 V N 4.129 123.988 119.914 -0.092 0.000 2.531 35 V HA 0.841 4.960 4.120 -0.001 0.000 0.301 35 V C 0.308 176.398 176.094 -0.006 0.000 1.034 35 V CA -0.427 61.847 62.300 -0.044 0.000 0.865 35 V CB 1.990 33.785 31.823 -0.046 0.000 0.995 35 V HN 0.960 nan 8.190 nan 0.000 0.424 36 G N 3.995 112.805 108.800 0.017 0.000 2.495 36 G HA2 0.781 4.741 3.960 -0.001 0.000 0.318 36 G HA3 0.781 4.741 3.960 -0.001 0.000 0.318 36 G C -1.050 173.869 174.900 0.030 0.000 1.257 36 G CA -0.825 44.304 45.100 0.048 0.000 0.962 36 G HN 0.596 nan 8.290 nan 0.000 0.483 37 R N 1.966 122.478 120.500 0.021 0.000 2.621 37 R HA 0.461 4.801 4.340 -0.001 0.000 0.292 37 R C -2.584 173.725 176.300 0.015 0.000 0.969 37 R CA -1.752 54.343 56.100 -0.008 0.000 0.887 37 R CB 2.969 33.258 30.300 -0.019 0.000 1.180 37 R HN 0.376 nan 8.270 nan 0.000 0.450 38 P HA 0.010 nan 4.420 nan 0.000 0.268 38 P C -0.565 176.736 177.300 0.001 0.000 1.204 38 P CA 0.014 63.143 63.100 0.049 0.000 0.768 38 P CB 0.729 32.472 31.700 0.071 0.000 0.842 39 R N 1.674 122.138 120.500 -0.060 0.000 2.423 39 R HA 0.136 4.475 4.340 -0.001 0.000 0.248 39 R C -0.047 176.077 176.300 -0.294 0.000 1.019 39 R CA 0.111 56.093 56.100 -0.196 0.000 1.119 39 R CB -0.546 29.578 30.300 -0.294 0.000 1.176 39 R HN 0.682 nan 8.270 nan 0.000 0.526 40 H N -0.513 118.567 119.070 0.016 0.000 3.137 40 H HA 0.106 4.661 4.556 -0.001 0.000 0.336 40 H C -0.823 174.512 175.328 0.012 0.000 1.055 40 H CA -0.923 55.134 56.048 0.015 0.000 1.349 40 H CB 1.323 31.098 29.762 0.021 0.000 1.939 40 H HN -0.127 nan 8.280 nan 0.000 0.487 41 Q N 1.819 121.695 119.800 0.127 0.000 2.311 41 Q HA 0.446 4.785 4.340 -0.001 0.000 0.272 41 Q C 0.311 176.346 176.000 0.058 0.000 1.012 41 Q CA 0.305 56.148 55.803 0.068 0.000 0.891 41 Q CB 1.478 30.242 28.738 0.044 0.000 1.201 41 Q HN 0.937 nan 8.270 nan 0.000 0.391 42 G N -0.028 108.798 108.800 0.043 0.000 2.404 42 G HA2 0.393 4.353 3.960 -0.001 0.000 0.298 42 G HA3 0.393 4.353 3.960 -0.001 0.000 0.298 42 G C -1.260 173.661 174.900 0.034 0.000 1.577 42 G CA -0.449 44.669 45.100 0.029 0.000 0.847 42 G HN 0.475 nan 8.290 nan 0.000 0.598 43 V N -0.732 119.197 119.914 0.026 0.000 2.628 43 V HA 0.899 5.018 4.120 -0.001 0.000 0.306 43 V C 0.195 176.310 176.094 0.035 0.000 1.045 43 V CA -1.170 61.149 62.300 0.032 0.000 0.905 43 V CB 1.744 33.580 31.823 0.021 0.000 0.997 43 V HN 0.794 nan 8.190 nan 0.000 0.436 44 M N 2.360 121.989 119.600 0.048 0.000 2.513 44 M HA 0.501 4.981 4.480 -0.001 0.000 0.250 44 M C 0.140 176.458 176.300 0.030 0.000 1.145 44 M CA -1.034 54.293 55.300 0.045 0.000 0.948 44 M CB 1.154 33.796 32.600 0.069 0.000 1.405 44 M HN 0.498 nan 8.290 nan 0.000 0.546 45 V N 1.978 121.905 119.914 0.022 0.000 2.356 45 V HA 0.291 4.410 4.120 -0.001 0.000 0.244 45 V C 1.177 177.282 176.094 0.019 0.000 1.120 45 V CA 0.919 63.229 62.300 0.015 0.000 1.181 45 V CB -1.293 30.535 31.823 0.008 0.000 1.244 45 V HN 1.127 nan 8.190 nan 0.000 0.487 46 G N 4.128 112.939 108.800 0.019 0.000 2.132 46 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.234 46 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.234 46 G C -0.128 174.788 174.900 0.026 0.000 0.989 46 G CA -0.164 44.948 45.100 0.020 0.000 0.676 46 G HN 0.436 nan 8.290 nan 0.000 0.522 47 M N 0.260 119.880 119.600 0.033 0.000 2.535 47 M HA 0.648 5.128 4.480 -0.001 0.000 0.314 47 M C 0.860 177.181 176.300 0.036 0.000 1.153 47 M CA -0.540 54.785 55.300 0.042 0.000 0.924 47 M CB 1.414 34.054 32.600 0.066 0.000 1.710 47 M HN 0.305 nan 8.290 nan 0.000 0.451 48 G N 0.576 109.395 108.800 0.031 0.000 2.522 48 G HA2 0.389 4.349 3.960 -0.001 0.000 0.304 48 G HA3 0.389 4.349 3.960 -0.001 0.000 0.304 48 G C -0.551 174.357 174.900 0.013 0.000 1.210 48 G CA -0.342 44.769 45.100 0.019 0.000 0.960 48 G HN 0.620 nan 8.290 nan 0.000 0.497 49 Q N 0.022 119.824 119.800 0.002 0.000 2.275 49 Q HA 0.146 4.485 4.340 -0.001 0.000 0.293 49 Q C -0.071 175.906 176.000 -0.039 0.000 1.129 49 Q CA 1.003 56.799 55.803 -0.011 0.000 0.971 49 Q CB -0.001 28.731 28.738 -0.009 0.000 1.098 49 Q HN 0.329 nan 8.270 nan 0.000 0.386 50 K N 2.610 122.964 120.400 -0.078 0.000 2.259 50 K HA 0.141 4.460 4.320 -0.001 0.000 0.252 50 K C 0.043 176.528 176.600 -0.192 0.000 0.936 50 K CA -0.492 55.703 56.287 -0.154 0.000 0.810 50 K CB 1.381 33.726 32.500 -0.259 0.000 1.143 50 K HN 0.700 nan 8.250 nan 0.000 0.427 51 D N 0.138 120.434 120.400 -0.174 0.000 2.333 51 D HA -0.065 4.575 4.640 -0.001 0.000 0.208 51 D C -0.053 176.136 176.300 -0.186 0.000 0.984 51 D CA 0.320 54.235 54.000 -0.141 0.000 0.873 51 D CB 0.412 41.155 40.800 -0.095 0.000 0.935 51 D HN 0.359 nan 8.370 nan 0.000 0.521 52 S N -1.500 114.020 115.700 -0.299 0.000 2.552 52 S HA 0.549 5.019 4.470 -0.001 0.000 0.272 52 S C -1.416 172.899 174.600 -0.475 0.000 1.150 52 S CA -1.035 56.997 58.200 -0.281 0.000 0.849 52 S CB 0.987 64.107 63.200 -0.134 0.000 1.113 52 S HN 0.123 nan 8.310 nan 0.000 0.458 53 Y N -0.318 119.953 120.300 -0.049 0.000 2.562 53 Y HA 0.799 5.349 4.550 -0.001 0.000 0.343 53 Y C -0.315 175.501 175.900 -0.141 0.000 1.025 53 Y CA -1.144 56.904 58.100 -0.088 0.000 1.082 53 Y CB 2.095 40.512 38.460 -0.071 0.000 1.264 53 Y HN 0.636 nan 8.280 nan 0.000 0.478 54 V N 1.124 120.977 119.914 -0.101 0.000 2.709 54 V HA 0.754 4.873 4.120 -0.001 0.000 0.308 54 V C 0.335 176.263 176.094 -0.277 0.000 1.062 54 V CA -0.228 61.937 62.300 -0.225 0.000 0.901 54 V CB 1.025 32.634 31.823 -0.357 0.000 1.003 54 V HN 1.115 nan 8.190 nan 0.000 0.425 55 G N 3.821 112.572 108.800 -0.081 0.000 2.527 55 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.268 55 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.268 55 G C 0.477 175.353 174.900 -0.041 0.000 1.175 55 G CA 0.558 45.665 45.100 0.012 0.000 0.962 55 G HN 0.655 nan 8.290 nan 0.000 0.560 56 D N 0.713 121.100 120.400 -0.022 0.000 2.144 56 D HA -0.065 4.575 4.640 -0.001 0.000 0.199 56 D C 2.096 178.350 176.300 -0.077 0.000 0.984 56 D CA 1.394 55.374 54.000 -0.035 0.000 0.834 56 D CB -0.090 40.702 40.800 -0.014 0.000 0.955 56 D HN 0.626 nan 8.370 nan 0.000 0.465 57 E N 0.758 120.890 120.200 -0.113 0.000 2.160 57 E HA -0.137 4.212 4.350 -0.001 0.000 0.195 57 E C 2.075 178.532 176.600 -0.238 0.000 0.991 57 E CA 0.604 56.863 56.400 -0.234 0.000 0.810 57 E CB 0.026 29.530 29.700 -0.327 0.000 0.742 57 E HN 0.189 nan 8.360 nan 0.000 0.466 58 A N 0.721 123.501 122.820 -0.068 0.000 2.014 58 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 58 A C 2.023 179.596 177.584 -0.019 0.000 1.163 58 A CA 0.832 52.877 52.037 0.013 0.000 0.652 58 A CB -0.022 18.995 19.000 0.029 0.000 0.808 58 A HN 0.090 nan 8.150 nan 0.000 0.449 59 Q N 0.111 119.885 119.800 -0.044 0.000 2.269 59 Q HA -0.073 4.267 4.340 -0.001 0.000 0.201 59 Q C 2.459 178.441 176.000 -0.029 0.000 0.946 59 Q CA 1.486 57.274 55.803 -0.024 0.000 0.877 59 Q CB -0.198 28.525 28.738 -0.025 0.000 0.963 59 Q HN 0.828 nan 8.270 nan 0.000 0.472 60 S N 0.970 116.631 115.700 -0.065 0.000 2.345 60 S HA -0.065 4.405 4.470 -0.001 0.000 0.220 60 S C 1.522 176.084 174.600 -0.064 0.000 1.031 60 S CA 0.770 58.929 58.200 -0.069 0.000 0.996 60 S CB -0.222 62.917 63.200 -0.101 0.000 0.882 60 S HN 0.201 nan 8.310 nan 0.000 0.445 61 K N 1.844 122.186 120.400 -0.097 0.000 2.551 61 K HA 0.176 4.495 4.320 -0.001 0.000 0.204 61 K C 1.966 178.577 176.600 0.018 0.000 1.033 61 K CA -0.173 56.082 56.287 -0.053 0.000 1.187 61 K CB 0.022 32.451 32.500 -0.117 0.000 0.900 61 K HN 0.405 nan 8.250 nan 0.000 0.499 62 R N 0.309 120.823 120.500 0.023 0.000 2.159 62 R HA -0.111 4.229 4.340 -0.001 0.000 0.237 62 R C 1.648 177.978 176.300 0.050 0.000 1.131 62 R CA 1.754 57.882 56.100 0.047 0.000 0.982 62 R CB -1.097 29.234 30.300 0.051 0.000 0.868 62 R HN 0.212 nan 8.270 nan 0.000 0.453 63 G N 2.625 111.452 108.800 0.045 0.000 2.442 63 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.219 63 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.219 63 G C 1.664 176.611 174.900 0.079 0.000 1.141 63 G CA 1.148 46.280 45.100 0.052 0.000 0.763 63 G HN 0.570 nan 8.290 nan 0.000 0.554 64 I N -1.965 118.665 120.570 0.099 0.000 3.883 64 I HA 0.437 4.607 4.170 -0.001 0.000 0.326 64 I C 0.346 176.528 176.117 0.108 0.000 1.283 64 I CA -0.259 61.137 61.300 0.160 0.000 1.161 64 I CB 0.013 38.135 38.000 0.202 0.000 1.012 64 I HN -0.069 nan 8.210 nan 0.000 0.421 65 L N 0.871 122.141 121.223 0.079 0.000 2.298 65 L HA 0.573 4.913 4.340 -0.001 0.000 0.268 65 L C 0.022 176.912 176.870 0.033 0.000 1.010 65 L CA -0.881 53.997 54.840 0.063 0.000 0.812 65 L CB 1.796 43.914 42.059 0.097 0.000 1.331 65 L HN 0.087 nan 8.230 nan 0.000 0.450 66 T N -0.381 114.189 114.554 0.027 0.000 2.758 66 T HA 0.636 4.986 4.350 -0.001 0.000 0.285 66 T C -0.532 174.199 174.700 0.051 0.000 0.981 66 T CA -0.631 61.485 62.100 0.027 0.000 0.965 66 T CB 0.684 69.557 68.868 0.009 0.000 0.927 66 T HN 0.295 nan 8.240 nan 0.000 0.448 67 L N 3.563 124.835 121.223 0.081 0.000 2.289 67 L HA 0.560 4.899 4.340 -0.001 0.000 0.285 67 L C 0.292 177.265 176.870 0.171 0.000 1.049 67 L CA -1.037 53.877 54.840 0.125 0.000 0.804 67 L CB 1.061 43.237 42.059 0.194 0.000 1.195 67 L HN 0.465 nan 8.230 nan 0.000 0.428 68 K N 2.902 123.389 120.400 0.145 0.000 2.221 68 K HA 0.399 4.718 4.320 -0.001 0.000 0.258 68 K C -1.215 175.520 176.600 0.225 0.000 0.944 68 K CA -0.707 55.670 56.287 0.150 0.000 0.823 68 K CB 1.994 34.523 32.500 0.048 0.000 1.113 68 K HN 0.248 nan 8.250 nan 0.000 0.431 69 Y N 3.562 123.819 120.300 -0.072 0.000 2.700 69 Y HA 0.166 4.715 4.550 -0.001 0.000 0.333 69 Y C -1.198 174.629 175.900 -0.122 0.000 1.036 69 Y CA -2.589 55.456 58.100 -0.092 0.000 1.287 69 Y CB 0.411 38.811 38.460 -0.100 0.000 1.132 69 Y HN 0.448 nan 8.280 nan 0.000 0.510 70 P HA -0.102 nan 4.420 nan 0.000 0.219 70 P C 0.596 177.802 177.300 -0.156 0.000 1.150 70 P CA 1.337 64.366 63.100 -0.119 0.000 0.814 70 P CB 0.569 32.166 31.700 -0.171 0.000 0.787 71 I N 0.587 121.072 120.570 -0.140 0.000 3.525 71 I HA 0.120 4.290 4.170 -0.001 0.000 0.311 71 I C 0.557 176.619 176.117 -0.091 0.000 1.329 71 I CA -0.376 60.845 61.300 -0.133 0.000 1.382 71 I CB -0.764 37.160 38.000 -0.127 0.000 1.328 71 I HN -0.179 nan 8.210 nan 0.000 0.493 72 E N 2.498 122.637 120.200 -0.102 0.000 2.415 72 E HA -0.031 4.318 4.350 -0.001 0.000 0.263 72 E C 0.576 177.125 176.600 -0.085 0.000 0.995 72 E CA 0.408 56.697 56.400 -0.185 0.000 0.915 72 E CB 0.221 29.751 29.700 -0.282 0.000 0.951 72 E HN 0.339 nan 8.360 nan 0.000 0.449 73 H N 1.804 120.884 119.070 0.018 0.000 2.899 73 H HA -0.234 4.322 4.556 -0.001 0.000 0.282 73 H C 1.144 176.504 175.328 0.054 0.000 1.198 73 H CA 1.043 57.108 56.048 0.029 0.000 1.140 73 H CB -1.525 28.248 29.762 0.017 0.000 1.317 73 H HN 0.858 nan 8.280 nan 0.000 0.375 74 G N -1.003 107.849 108.800 0.087 0.000 2.225 74 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.254 74 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.254 74 G C 0.313 175.239 174.900 0.043 0.000 0.988 74 G CA 0.406 45.548 45.100 0.072 0.000 0.625 74 G HN 0.405 nan 8.290 nan 0.000 0.527 75 I N 0.954 121.549 120.570 0.042 0.000 2.783 75 I HA 0.553 4.723 4.170 -0.001 0.000 0.312 75 I C 0.716 176.789 176.117 -0.073 0.000 0.988 75 I CA -1.177 60.129 61.300 0.010 0.000 1.182 75 I CB 1.411 39.440 38.000 0.049 0.000 1.368 75 I HN 0.096 nan 8.210 nan 0.000 0.511 76 I N 4.228 124.712 120.570 -0.143 0.000 2.287 76 I HA 0.124 4.294 4.170 -0.001 0.000 0.290 76 I C 0.936 176.820 176.117 -0.388 0.000 1.069 76 I CA 0.013 61.102 61.300 -0.351 0.000 1.237 76 I CB 0.581 38.225 38.000 -0.592 0.000 1.418 76 I HN 0.640 nan 8.210 nan 0.000 0.481 77 T N 3.998 118.379 114.554 -0.289 0.000 2.812 77 T HA -0.070 4.279 4.350 -0.001 0.000 0.264 77 T C 0.826 175.377 174.700 -0.248 0.000 1.042 77 T CA 1.094 63.078 62.100 -0.194 0.000 1.140 77 T CB -0.102 68.702 68.868 -0.107 0.000 0.870 77 T HN 0.617 nan 8.240 nan 0.000 0.445 78 N N -1.230 117.265 118.700 -0.342 0.000 2.336 78 N HA 0.082 4.822 4.740 -0.001 0.000 0.290 78 N C -0.682 174.619 175.510 -0.347 0.000 1.058 78 N CA -0.431 52.469 53.050 -0.250 0.000 0.865 78 N CB 1.376 39.794 38.487 -0.114 0.000 1.581 78 N HN 0.134 nan 8.380 nan 0.000 0.480 79 W N 1.611 122.895 121.300 -0.027 0.000 2.481 79 W HA 0.011 4.671 4.660 -0.000 0.000 0.293 79 W C 2.047 178.538 176.519 -0.046 0.000 1.201 79 W CA 0.522 57.847 57.345 -0.034 0.000 1.328 79 W CB 0.193 29.657 29.460 0.006 0.000 1.112 79 W HN 0.616 nan 8.180 nan 0.000 0.546 80 D N 0.373 120.877 120.400 0.174 0.000 2.116 80 D HA -0.230 4.409 4.640 -0.001 0.000 0.193 80 D C 1.054 177.369 176.300 0.024 0.000 0.998 80 D CA 1.796 55.846 54.000 0.085 0.000 0.836 80 D CB -0.952 39.878 40.800 0.049 0.000 0.951 80 D HN 0.131 nan 8.370 nan 0.000 0.449 81 D N 0.425 120.810 120.400 -0.024 0.000 2.104 81 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 81 D C 2.046 178.276 176.300 -0.117 0.000 0.994 81 D CA 0.920 54.880 54.000 -0.066 0.000 0.830 81 D CB -0.379 40.366 40.800 -0.092 0.000 0.959 81 D HN 0.118 nan 8.370 nan 0.000 0.452 82 M N 0.651 120.131 119.600 -0.200 0.000 2.080 82 M HA -0.153 4.326 4.480 -0.001 0.000 0.260 82 M C 1.891 177.966 176.300 -0.375 0.000 1.068 82 M CA 1.632 56.684 55.300 -0.414 0.000 1.109 82 M CB -0.232 32.024 32.600 -0.573 0.000 1.342 82 M HN 0.010 nan 8.290 nan 0.000 0.405 83 E N -0.345 119.843 120.200 -0.019 0.000 2.077 83 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 83 E C 1.896 178.684 176.600 0.313 0.000 0.989 83 E CA 1.481 58.038 56.400 0.261 0.000 0.800 83 E CB -0.050 29.799 29.700 0.247 0.000 0.746 83 E HN 0.540 nan 8.360 nan 0.000 0.452 84 K N 0.301 120.786 120.400 0.143 0.000 2.074 84 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 84 K C 2.207 178.907 176.600 0.167 0.000 1.048 84 K CA 1.637 58.008 56.287 0.140 0.000 0.926 84 K CB -0.185 32.339 32.500 0.041 0.000 0.713 84 K HN 0.259 nan 8.250 nan 0.000 0.444 85 I N -0.303 120.294 120.570 0.046 0.000 2.127 85 I HA -0.294 3.876 4.170 -0.001 0.000 0.241 85 I C 2.149 178.364 176.117 0.164 0.000 1.075 85 I CA 1.237 62.590 61.300 0.090 0.000 1.334 85 I CB -0.371 37.586 38.000 -0.071 0.000 1.040 85 I HN 0.336 nan 8.210 nan 0.000 0.405 86 W N 0.555 121.910 121.300 0.092 0.000 2.363 86 W HA -0.202 4.458 4.660 -0.000 0.000 0.296 86 W C 2.623 178.835 176.519 -0.512 0.000 1.212 86 W CA 1.342 58.518 57.345 -0.282 0.000 1.260 86 W CB -1.477 27.886 29.460 -0.163 0.000 1.131 86 W HN 0.331 nan 8.180 nan 0.000 0.530 87 H N -1.461 117.727 119.070 0.197 0.000 2.387 87 H HA -0.205 4.351 4.556 -0.001 0.000 0.299 87 H C 2.173 177.614 175.328 0.189 0.000 1.090 87 H CA 2.534 58.767 56.048 0.307 0.000 1.332 87 H CB -0.309 29.694 29.762 0.402 0.000 1.386 87 H HN 0.097 nan 8.280 nan 0.000 0.516 88 H N -1.081 118.035 119.070 0.077 0.000 2.423 88 H HA -0.047 4.509 4.556 -0.000 0.000 0.297 88 H C 1.946 177.125 175.328 -0.248 0.000 1.075 88 H CA 1.937 57.931 56.048 -0.091 0.000 1.342 88 H CB -0.066 29.593 29.762 -0.171 0.000 1.395 88 H HN 0.302 nan 8.280 nan 0.000 0.530 89 T N -0.159 114.212 114.554 -0.305 0.000 2.821 89 T HA -0.091 4.259 4.350 -0.001 0.000 0.267 89 T C 1.508 175.934 174.700 -0.457 0.000 1.046 89 T CA 1.633 63.524 62.100 -0.348 0.000 1.139 89 T CB -0.288 68.446 68.868 -0.224 0.000 0.871 89 T HN 0.296 nan 8.240 nan 0.000 0.454 90 F N -0.667 119.153 119.950 -0.217 0.000 2.164 90 F HA 0.192 4.719 4.527 -0.000 0.000 0.287 90 F C 1.930 177.495 175.800 -0.392 0.000 1.086 90 F CA 0.239 58.007 58.000 -0.386 0.000 1.249 90 F CB -0.448 38.197 39.000 -0.592 0.000 1.059 90 F HN 0.025 nan 8.300 nan 0.000 0.490 91 Y N 0.524 120.747 120.300 -0.127 0.000 2.578 91 Y HA 0.004 4.554 4.550 -0.001 0.000 0.297 91 Y C 1.060 176.864 175.900 -0.160 0.000 1.176 91 Y CA 0.742 58.752 58.100 -0.151 0.000 1.315 91 Y CB -0.694 37.610 38.460 -0.260 0.000 1.031 91 Y HN 0.193 nan 8.280 nan 0.000 0.524 92 N N -1.853 116.757 118.700 -0.150 0.000 2.804 92 N HA -0.033 4.707 4.740 -0.001 0.000 0.250 92 N C 1.341 176.653 175.510 -0.329 0.000 1.024 92 N CA 0.061 52.964 53.050 -0.246 0.000 0.995 92 N CB 0.204 38.446 38.487 -0.408 0.000 1.690 92 N HN -0.080 nan 8.380 nan 0.000 0.515 93 E N 1.652 121.542 120.200 -0.516 0.000 2.004 93 E HA 0.008 4.358 4.350 -0.001 0.000 0.192 93 E C 1.866 178.358 176.600 -0.180 0.000 0.987 93 E CA 0.892 57.070 56.400 -0.370 0.000 0.822 93 E CB -0.494 28.942 29.700 -0.439 0.000 0.779 93 E HN 0.258 nan 8.360 nan 0.000 0.458 94 L N 0.290 121.425 121.223 -0.146 0.000 2.549 94 L HA -0.017 4.323 4.340 -0.001 0.000 0.229 94 L C 0.433 177.266 176.870 -0.063 0.000 1.158 94 L CA 0.229 55.024 54.840 -0.075 0.000 0.842 94 L CB -0.297 41.687 42.059 -0.125 0.000 0.952 94 L HN 0.129 nan 8.230 nan 0.000 0.452 95 R N -1.336 119.103 120.500 -0.101 0.000 3.863 95 R HA -0.157 4.182 4.340 -0.001 0.000 0.313 95 R C -0.217 176.013 176.300 -0.116 0.000 1.202 95 R CA 1.017 57.064 56.100 -0.088 0.000 0.852 95 R CB -2.469 27.808 30.300 -0.040 0.000 1.292 95 R HN 0.393 nan 8.270 nan 0.000 0.519 96 V N -3.730 116.061 119.914 -0.205 0.000 2.966 96 V HA 0.900 5.020 4.120 -0.001 0.000 0.317 96 V C 0.485 176.357 176.094 -0.370 0.000 1.070 96 V CA -0.711 61.428 62.300 -0.268 0.000 1.008 96 V CB 2.175 33.673 31.823 -0.541 0.000 1.070 96 V HN 0.135 nan 8.190 nan 0.000 0.457 97 A N 3.150 125.829 122.820 -0.236 0.000 2.341 97 A HA 0.643 4.963 4.320 -0.001 0.000 0.326 97 A C -0.984 176.455 177.584 -0.241 0.000 1.402 97 A CA -1.572 50.304 52.037 -0.268 0.000 0.957 97 A CB 0.216 19.162 19.000 -0.090 0.000 1.151 97 A HN 0.817 nan 8.150 nan 0.000 0.533 98 P HA -0.257 nan 4.420 nan 0.000 0.219 98 P C 0.920 178.020 177.300 -0.334 0.000 1.144 98 P CA 1.429 64.137 63.100 -0.654 0.000 0.806 98 P CB 0.233 31.174 31.700 -1.265 0.000 0.771 99 E N 1.131 121.216 120.200 -0.192 0.000 2.338 99 E HA -0.187 4.162 4.350 -0.001 0.000 0.197 99 E C 1.570 178.092 176.600 -0.131 0.000 1.007 99 E CA 0.907 57.235 56.400 -0.120 0.000 0.849 99 E CB -0.767 28.906 29.700 -0.044 0.000 0.774 99 E HN 0.542 nan 8.360 nan 0.000 0.506 100 E N 0.624 120.733 120.200 -0.151 0.000 2.463 100 E HA -0.021 4.329 4.350 -0.001 0.000 0.193 100 E C -0.245 176.067 176.600 -0.479 0.000 1.041 100 E CA -0.148 56.096 56.400 -0.259 0.000 0.879 100 E CB 0.047 29.609 29.700 -0.230 0.000 0.997 100 E HN 0.217 nan 8.360 nan 0.000 0.478 101 H N 2.501 121.443 119.070 -0.213 0.000 2.762 101 H HA 0.306 4.862 4.556 -0.000 0.000 0.310 101 H C -2.419 172.722 175.328 -0.310 0.000 1.004 101 H CA -2.031 53.881 56.048 -0.227 0.000 1.267 101 H CB 1.678 31.278 29.762 -0.271 0.000 1.437 101 H HN 0.165 nan 8.280 nan 0.000 0.498 102 P HA -0.024 nan 4.420 nan 0.000 0.265 102 P C -0.333 176.796 177.300 -0.286 0.000 1.187 102 P CA 0.073 62.880 63.100 -0.488 0.000 0.766 102 P CB 0.869 32.081 31.700 -0.814 0.000 0.820 103 T N 3.422 117.819 114.554 -0.263 0.000 2.881 103 T HA 0.425 4.774 4.350 -0.001 0.000 0.291 103 T C -0.327 174.395 174.700 0.037 0.000 0.990 103 T CA -0.458 61.570 62.100 -0.119 0.000 0.976 103 T CB 0.913 69.651 68.868 -0.217 0.000 0.970 103 T HN 0.294 nan 8.240 nan 0.000 0.438 104 L N 4.925 126.224 121.223 0.126 0.000 2.280 104 L HA 0.616 4.955 4.340 -0.001 0.000 0.287 104 L C -1.007 175.923 176.870 0.101 0.000 1.023 104 L CA -0.727 54.242 54.840 0.217 0.000 0.819 104 L CB 0.420 42.620 42.059 0.234 0.000 1.212 104 L HN 0.568 nan 8.230 nan 0.000 0.420 105 L N 3.128 124.396 121.223 0.075 0.000 2.365 105 L HA 0.642 4.981 4.340 -0.001 0.000 0.267 105 L C 0.543 177.474 176.870 0.102 0.000 1.033 105 L CA -0.646 54.230 54.840 0.059 0.000 0.802 105 L CB 1.922 43.975 42.059 -0.010 0.000 1.267 105 L HN 0.578 nan 8.230 nan 0.000 0.457 106 T N -2.091 112.536 114.554 0.122 0.000 2.937 106 T HA 0.691 5.041 4.350 -0.001 0.000 0.283 106 T C -0.774 173.986 174.700 0.099 0.000 1.012 106 T CA -0.829 61.333 62.100 0.102 0.000 0.997 106 T CB 1.888 70.820 68.868 0.106 0.000 1.136 106 T HN 0.734 nan 8.240 nan 0.000 0.551 107 E N -0.363 119.875 120.200 0.064 0.000 2.390 107 E HA 0.614 4.964 4.350 -0.001 0.000 0.277 107 E C -0.906 175.703 176.600 0.014 0.000 0.939 107 E CA -1.598 54.836 56.400 0.056 0.000 0.769 107 E CB 1.644 31.378 29.700 0.056 0.000 1.251 107 E HN 0.855 nan 8.360 nan 0.000 0.450 108 A N 2.223 125.043 122.820 0.000 0.000 2.406 108 A HA 0.301 4.620 4.320 -0.001 0.000 0.243 108 A C -1.653 175.874 177.584 -0.094 0.000 1.082 108 A CA -1.066 50.934 52.037 -0.062 0.000 0.786 108 A CB -0.330 18.651 19.000 -0.032 0.000 1.029 108 A HN 0.602 nan 8.150 nan 0.000 0.495 109 P HA -0.079 nan 4.420 nan 0.000 0.220 109 P C 0.198 177.462 177.300 -0.061 0.000 1.144 109 P CA 1.207 64.214 63.100 -0.155 0.000 0.800 109 P CB 0.058 31.594 31.700 -0.273 0.000 0.772 110 L N -1.629 119.578 121.223 -0.026 0.000 3.096 110 L HA 0.274 4.614 4.340 -0.001 0.000 0.272 110 L C 0.536 177.428 176.870 0.035 0.000 1.311 110 L CA -0.270 54.587 54.840 0.029 0.000 0.943 110 L CB -0.207 41.892 42.059 0.066 0.000 1.348 110 L HN -0.036 nan 8.230 nan 0.000 0.562 111 N N 0.460 119.173 118.700 0.021 0.000 2.681 111 N HA 0.623 5.363 4.740 -0.001 0.000 0.311 111 N C -2.558 172.961 175.510 0.014 0.000 1.303 111 N CA -1.145 51.925 53.050 0.034 0.000 0.926 111 N CB 1.571 40.080 38.487 0.038 0.000 1.136 111 N HN -0.014 nan 8.380 nan 0.000 0.592 112 P HA 0.485 nan 4.420 nan 0.000 0.312 112 P C -1.061 176.190 177.300 -0.083 0.000 1.326 112 P CA -0.355 62.745 63.100 0.001 0.000 1.203 112 P CB 3.504 35.233 31.700 0.049 0.000 1.832 113 K N -0.268 120.132 120.400 -0.001 0.000 2.997 113 K HA 0.289 4.609 4.320 -0.001 0.000 0.259 113 K C 1.626 178.267 176.600 0.068 0.000 2.334 113 K CA 0.667 56.956 56.287 0.002 0.000 1.377 113 K CB -0.708 31.793 32.500 0.002 0.000 2.602 113 K HN 0.353 nan 8.250 nan 0.000 0.425 114 A N 1.624 124.496 122.820 0.088 0.000 2.119 114 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 114 A C 1.620 179.321 177.584 0.195 0.000 1.153 114 A CA 1.752 53.855 52.037 0.111 0.000 0.692 114 A CB -0.669 18.397 19.000 0.110 0.000 0.799 114 A HN 0.511 nan 8.150 nan 0.000 0.458 115 N N -1.050 117.789 118.700 0.233 0.000 2.250 115 N HA -0.091 4.648 4.740 -0.001 0.000 0.181 115 N C 2.049 177.752 175.510 0.321 0.000 1.017 115 N CA 0.704 53.977 53.050 0.371 0.000 0.866 115 N CB -0.069 38.581 38.487 0.271 0.000 0.985 115 N HN 0.506 nan 8.380 nan 0.000 0.429 116 R N 1.049 121.654 120.500 0.175 0.000 2.062 116 R HA -0.044 4.295 4.340 -0.001 0.000 0.229 116 R C 1.589 177.969 176.300 0.133 0.000 1.128 116 R CA 1.362 57.545 56.100 0.139 0.000 0.960 116 R CB 0.069 30.406 30.300 0.062 0.000 0.855 116 R HN 0.282 nan 8.270 nan 0.000 0.432 117 E N -0.056 120.205 120.200 0.102 0.000 2.150 117 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 117 E C 1.772 178.387 176.600 0.024 0.000 0.985 117 E CA 0.879 57.334 56.400 0.091 0.000 0.814 117 E CB 0.095 29.841 29.700 0.077 0.000 0.752 117 E HN 0.027 nan 8.360 nan 0.000 0.466 118 K N 0.737 121.080 120.400 -0.095 0.000 2.296 118 K HA 0.015 4.334 4.320 -0.001 0.000 0.200 118 K C 1.794 178.204 176.600 -0.316 0.000 1.048 118 K CA 0.876 56.919 56.287 -0.407 0.000 0.966 118 K CB 0.065 31.990 32.500 -0.958 0.000 0.754 118 K HN 0.066 nan 8.250 nan 0.000 0.466 119 M N -0.581 119.054 119.600 0.058 0.000 2.099 119 M HA -0.131 4.348 4.480 -0.001 0.000 0.262 119 M C 1.776 178.122 176.300 0.076 0.000 1.067 119 M CA 1.932 57.390 55.300 0.263 0.000 1.124 119 M CB -0.493 32.308 32.600 0.336 0.000 1.353 119 M HN 0.033 nan 8.290 nan 0.000 0.410 120 T N 0.135 114.730 114.554 0.069 0.000 2.803 120 T HA -0.185 4.164 4.350 -0.001 0.000 0.269 120 T C 1.826 176.525 174.700 -0.001 0.000 1.052 120 T CA 1.123 63.260 62.100 0.062 0.000 1.136 120 T CB -0.231 68.751 68.868 0.189 0.000 0.864 120 T HN 0.361 nan 8.240 nan 0.000 0.467 121 Q N 0.735 120.562 119.800 0.046 0.000 1.965 121 Q HA -0.009 4.331 4.340 -0.001 0.000 0.200 121 Q C 2.448 178.452 176.000 0.007 0.000 0.981 121 Q CA 1.359 57.199 55.803 0.062 0.000 0.834 121 Q CB -0.441 28.318 28.738 0.036 0.000 0.900 121 Q HN 0.508 nan 8.270 nan 0.000 0.426 122 I N 0.864 121.437 120.570 0.005 0.000 2.264 122 I HA -0.329 3.841 4.170 -0.001 0.000 0.248 122 I C 2.418 178.575 176.117 0.066 0.000 1.111 122 I CA 0.804 62.122 61.300 0.031 0.000 1.382 122 I CB -0.262 37.843 38.000 0.175 0.000 1.060 122 I HN 0.273 nan 8.210 nan 0.000 0.418 123 M N -0.106 119.548 119.600 0.090 0.000 2.067 123 M HA -0.175 4.305 4.480 -0.001 0.000 0.260 123 M C 2.351 178.575 176.300 -0.126 0.000 1.069 123 M CA 2.060 57.381 55.300 0.034 0.000 1.117 123 M CB -1.352 31.061 32.600 -0.311 0.000 1.334 123 M HN 0.108 nan 8.290 nan 0.000 0.407 124 F N 0.749 120.606 119.950 -0.156 0.000 2.053 124 F HA -0.080 4.447 4.527 -0.000 0.000 0.292 124 F C 2.502 178.254 175.800 -0.081 0.000 1.125 124 F CA 1.223 59.113 58.000 -0.183 0.000 1.193 124 F CB -0.953 37.776 39.000 -0.451 0.000 0.996 124 F HN 0.248 nan 8.300 nan 0.000 0.470 125 E N -0.601 119.676 120.200 0.129 0.000 2.268 125 E HA -0.145 4.205 4.350 -0.001 0.000 0.195 125 E C 1.961 178.572 176.600 0.019 0.000 0.995 125 E CA 1.636 58.096 56.400 0.100 0.000 0.836 125 E CB -0.208 29.563 29.700 0.119 0.000 0.763 125 E HN 0.538 nan 8.360 nan 0.000 0.491 126 T N -2.371 112.146 114.554 -0.062 0.000 3.151 126 T HA 0.028 4.378 4.350 -0.001 0.000 0.239 126 T C 1.601 176.246 174.700 -0.092 0.000 0.979 126 T CA -0.178 61.821 62.100 -0.167 0.000 1.194 126 T CB -0.615 68.024 68.868 -0.382 0.000 0.982 126 T HN 0.067 nan 8.240 nan 0.000 0.428 127 F N 3.482 123.506 119.950 0.123 0.000 2.661 127 F HA 0.213 4.740 4.527 -0.001 0.000 0.298 127 F C 1.262 177.070 175.800 0.013 0.000 1.137 127 F CA 0.532 58.602 58.000 0.116 0.000 1.454 127 F CB -0.881 38.195 39.000 0.126 0.000 1.103 127 F HN 0.501 nan 8.300 nan 0.000 0.577 128 N N 0.067 118.858 118.700 0.152 0.000 2.716 128 N HA -0.214 4.526 4.740 -0.001 0.000 0.250 128 N C -0.238 175.277 175.510 0.009 0.000 1.033 128 N CA -0.032 53.078 53.050 0.100 0.000 0.727 128 N CB -2.090 36.460 38.487 0.105 0.000 0.950 128 N HN 0.184 nan 8.380 nan 0.000 0.541 129 V N -3.816 116.020 119.914 -0.130 0.000 3.032 129 V HA 0.170 4.290 4.120 -0.001 0.000 0.307 129 V C -0.500 175.480 176.094 -0.190 0.000 1.097 129 V CA -0.207 61.926 62.300 -0.279 0.000 1.191 129 V CB 0.781 32.318 31.823 -0.477 0.000 0.964 129 V HN 0.211 nan 8.190 nan 0.000 0.494 130 P HA 0.241 nan 4.420 nan 0.000 0.217 130 P C 0.308 177.597 177.300 -0.018 0.000 1.153 130 P CA 1.530 64.593 63.100 -0.062 0.000 0.843 130 P CB 0.434 32.051 31.700 -0.138 0.000 0.794 131 A N -0.648 122.001 122.820 -0.286 0.000 2.587 131 A HA 0.805 5.125 4.320 -0.001 0.000 0.293 131 A C -0.873 176.410 177.584 -0.502 0.000 1.087 131 A CA -0.519 51.292 52.037 -0.376 0.000 0.692 131 A CB 1.375 19.824 19.000 -0.919 0.000 1.291 131 A HN 0.134 nan 8.150 nan 0.000 0.407 132 M N -0.119 119.368 119.600 -0.187 0.000 2.644 132 M HA 0.858 5.337 4.480 -0.001 0.000 0.273 132 M C -1.358 175.231 176.300 0.482 0.000 1.253 132 M CA -0.586 54.713 55.300 -0.001 0.000 0.852 132 M CB 1.226 33.703 32.600 -0.204 0.000 1.708 132 M HN 0.979 nan 8.290 nan 0.000 0.471 133 Y N 0.243 120.729 120.300 0.310 0.000 2.609 133 Y HA 0.832 5.382 4.550 -0.001 0.000 0.336 133 Y C -1.837 174.172 175.900 0.183 0.000 1.129 133 Y CA -0.778 57.513 58.100 0.319 0.000 1.040 133 Y CB 2.156 40.904 38.460 0.480 0.000 1.310 133 Y HN 0.970 nan 8.280 nan 0.000 0.460 134 V N 1.025 120.782 119.914 -0.261 0.000 2.668 134 V HA 0.998 5.118 4.120 -0.001 0.000 0.304 134 V C -1.115 174.822 176.094 -0.262 0.000 1.071 134 V CA -0.537 61.681 62.300 -0.135 0.000 0.894 134 V CB 0.959 32.747 31.823 -0.058 0.000 1.008 134 V HN 1.088 nan 8.190 nan 0.000 0.425 135 A N 4.259 127.057 122.820 -0.036 0.000 2.422 135 A HA 0.886 5.206 4.320 -0.001 0.000 0.302 135 A C -0.661 176.937 177.584 0.023 0.000 1.041 135 A CA -0.821 51.221 52.037 0.008 0.000 0.708 135 A CB 1.306 20.409 19.000 0.171 0.000 1.257 135 A HN 1.005 nan 8.150 nan 0.000 0.414 136 I N 3.065 123.640 120.570 0.007 0.000 2.818 136 I HA -0.125 4.044 4.170 -0.001 0.000 0.285 136 I C 1.702 177.813 176.117 -0.009 0.000 1.160 136 I CA 0.654 61.949 61.300 -0.009 0.000 1.370 136 I CB -0.757 37.227 38.000 -0.027 0.000 1.440 136 I HN 0.915 nan 8.210 nan 0.000 0.555 137 Q N 4.991 124.789 119.800 -0.004 0.000 2.190 137 Q HA -0.413 3.926 4.340 -0.001 0.000 0.220 137 Q C 2.221 178.219 176.000 -0.003 0.000 1.080 137 Q CA 2.942 58.746 55.803 0.001 0.000 0.946 137 Q CB -0.508 28.216 28.738 -0.023 0.000 1.070 137 Q HN 0.892 nan 8.270 nan 0.000 0.468 138 A N -0.145 122.650 122.820 -0.041 0.000 2.032 138 A HA -0.165 4.155 4.320 -0.001 0.000 0.221 138 A C 2.241 179.819 177.584 -0.009 0.000 1.165 138 A CA 1.803 53.822 52.037 -0.030 0.000 0.645 138 A CB -0.572 18.389 19.000 -0.064 0.000 0.807 138 A HN 0.287 nan 8.150 nan 0.000 0.453 139 V N -0.202 119.704 119.914 -0.015 0.000 2.427 139 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 139 V C 2.423 178.539 176.094 0.036 0.000 1.051 139 V CA 1.772 64.070 62.300 -0.003 0.000 1.048 139 V CB -0.682 31.129 31.823 -0.021 0.000 0.666 139 V HN 0.585 nan 8.190 nan 0.000 0.456 140 L N -0.441 120.807 121.223 0.041 0.000 2.240 140 L HA -0.061 4.278 4.340 -0.001 0.000 0.211 140 L C 2.593 179.533 176.870 0.117 0.000 1.106 140 L CA 0.947 55.839 54.840 0.087 0.000 0.793 140 L CB -0.536 41.559 42.059 0.059 0.000 0.927 140 L HN 0.286 nan 8.230 nan 0.000 0.446 141 S N 0.533 116.280 115.700 0.078 0.000 2.353 141 S HA -0.207 4.262 4.470 -0.001 0.000 0.222 141 S C 1.893 176.532 174.600 0.066 0.000 1.035 141 S CA 1.404 59.646 58.200 0.069 0.000 1.025 141 S CB -0.378 62.848 63.200 0.044 0.000 0.902 141 S HN 0.248 nan 8.310 nan 0.000 0.440 142 L N 0.426 121.687 121.223 0.063 0.000 2.083 142 L HA -0.074 4.266 4.340 -0.001 0.000 0.209 142 L C 2.055 178.978 176.870 0.088 0.000 1.083 142 L CA 1.666 56.541 54.840 0.058 0.000 0.752 142 L CB -0.697 41.388 42.059 0.043 0.000 0.899 142 L HN 0.289 nan 8.230 nan 0.000 0.433 143 Y N -0.027 120.259 120.300 -0.025 0.000 2.274 143 Y HA -0.225 4.325 4.550 -0.001 0.000 0.290 143 Y C 2.378 178.259 175.900 -0.031 0.000 1.145 143 Y CA 1.262 59.341 58.100 -0.035 0.000 1.203 143 Y CB -0.518 37.916 38.460 -0.044 0.000 0.984 143 Y HN 0.287 nan 8.280 nan 0.000 0.533 144 A N -1.410 121.429 122.820 0.031 0.000 1.969 144 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 144 A C 2.327 179.872 177.584 -0.064 0.000 1.169 144 A CA 1.735 53.754 52.037 -0.030 0.000 0.635 144 A CB -0.847 18.178 19.000 0.042 0.000 0.810 144 A HN 0.390 nan 8.150 nan 0.000 0.445 145 S N -1.196 114.479 115.700 -0.041 0.000 2.555 145 S HA 0.273 4.743 4.470 -0.001 0.000 0.230 145 S C 1.424 175.969 174.600 -0.092 0.000 0.978 145 S CA 0.814 58.987 58.200 -0.046 0.000 0.934 145 S CB -0.315 62.875 63.200 -0.017 0.000 0.766 145 S HN 1.636 nan 8.310 nan 0.000 0.533 146 G N 1.917 110.611 108.800 -0.177 0.000 2.198 146 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.257 146 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.257 146 G C -0.137 174.684 174.900 -0.132 0.000 1.042 146 G CA -0.181 44.775 45.100 -0.241 0.000 0.791 146 G HN 0.481 nan 8.290 nan 0.000 0.502 147 R N -0.460 120.005 120.500 -0.059 0.000 2.494 147 R HA 0.565 4.905 4.340 -0.001 0.000 0.305 147 R C 0.993 177.313 176.300 0.032 0.000 0.959 147 R CA -0.082 56.007 56.100 -0.019 0.000 0.864 147 R CB 1.169 31.458 30.300 -0.018 0.000 1.159 147 R HN 0.246 nan 8.270 nan 0.000 0.446 148 T N -2.109 112.454 114.554 0.014 0.000 3.244 148 T HA 0.142 4.491 4.350 -0.001 0.000 0.254 148 T C 0.267 174.921 174.700 -0.076 0.000 1.024 148 T CA -0.165 61.944 62.100 0.016 0.000 0.920 148 T CB 0.091 68.978 68.868 0.031 0.000 1.042 148 T HN 0.398 nan 8.240 nan 0.000 0.572 149 T N 0.667 115.166 114.554 -0.092 0.000 2.993 149 T HA 0.690 5.039 4.350 -0.001 0.000 0.312 149 T C -0.287 174.384 174.700 -0.049 0.000 1.115 149 T CA -0.230 61.792 62.100 -0.130 0.000 1.027 149 T CB 1.823 70.519 68.868 -0.286 0.000 1.116 149 T HN 0.718 nan 8.240 nan 0.000 0.464 150 G N 1.457 110.243 108.800 -0.024 0.000 2.333 150 G HA2 0.316 4.276 3.960 -0.001 0.000 0.330 150 G HA3 0.316 4.276 3.960 -0.001 0.000 0.330 150 G C -1.907 172.973 174.900 -0.033 0.000 1.465 150 G CA -0.988 44.103 45.100 -0.015 0.000 0.996 150 G HN 0.900 nan 8.290 nan 0.000 0.655 151 I N 1.055 121.600 120.570 -0.041 0.000 2.339 151 I HA 0.651 4.821 4.170 -0.001 0.000 0.290 151 I C -0.278 175.820 176.117 -0.032 0.000 0.994 151 I CA -1.037 60.229 61.300 -0.057 0.000 1.191 151 I CB 1.210 39.154 38.000 -0.092 0.000 1.343 151 I HN 0.367 nan 8.210 nan 0.000 0.458 152 V N 7.934 127.832 119.914 -0.028 0.000 2.483 152 V HA 0.321 4.441 4.120 -0.001 0.000 0.295 152 V C -0.272 175.821 176.094 -0.001 0.000 1.035 152 V CA -0.738 61.557 62.300 -0.009 0.000 0.896 152 V CB 1.596 33.415 31.823 -0.007 0.000 0.986 152 V HN 0.563 nan 8.190 nan 0.000 0.447 153 L N 4.193 125.421 121.223 0.008 0.000 2.283 153 L HA 0.540 4.880 4.340 -0.001 0.000 0.281 153 L C -0.358 176.529 176.870 0.027 0.000 1.033 153 L CA 0.273 55.121 54.840 0.014 0.000 0.848 153 L CB 0.816 42.875 42.059 0.001 0.000 1.226 153 L HN 0.663 nan 8.230 nan 0.000 0.429 154 D N 2.682 123.119 120.400 0.061 0.000 2.329 154 D HA 0.240 4.880 4.640 -0.001 0.000 0.232 154 D C -0.960 175.389 176.300 0.081 0.000 1.088 154 D CA 0.119 54.158 54.000 0.066 0.000 0.835 154 D CB 1.556 42.395 40.800 0.066 0.000 1.078 154 D HN 0.427 nan 8.370 nan 0.000 0.495 155 S N 2.778 118.499 115.700 0.035 0.000 2.158 155 S HA 0.502 4.971 4.470 -0.001 0.000 0.160 155 S C 0.462 175.064 174.600 0.002 0.000 1.693 155 S CA -0.612 57.598 58.200 0.018 0.000 1.251 155 S CB 0.102 63.298 63.200 -0.006 0.000 1.153 155 S HN 0.550 nan 8.310 nan 0.000 0.439 156 G N 1.819 110.632 108.800 0.021 0.000 2.529 156 G HA2 0.060 4.019 3.960 -0.001 0.000 0.234 156 G HA3 0.060 4.019 3.960 -0.001 0.000 0.234 156 G C 0.633 175.530 174.900 -0.006 0.000 1.527 156 G CA 0.282 45.381 45.100 -0.002 0.000 1.062 156 G HN 0.563 nan 8.290 nan 0.000 0.558 157 D N -1.216 119.183 120.400 -0.003 0.000 2.091 157 D HA 0.036 4.675 4.640 -0.001 0.000 0.199 157 D C 2.281 178.595 176.300 0.022 0.000 0.980 157 D CA 1.728 55.729 54.000 0.002 0.000 0.831 157 D CB -0.348 40.453 40.800 0.001 0.000 0.987 157 D HN 0.367 nan 8.370 nan 0.000 0.460 158 G N -1.085 107.737 108.800 0.037 0.000 3.324 158 G HA2 0.381 4.341 3.960 -0.001 0.000 0.251 158 G HA3 0.381 4.341 3.960 -0.001 0.000 0.251 158 G C -0.508 174.446 174.900 0.089 0.000 1.072 158 G CA 0.285 45.421 45.100 0.060 0.000 0.787 158 G HN 0.271 nan 8.290 nan 0.000 0.537 159 V N -2.518 117.433 119.914 0.062 0.000 2.924 159 V HA 0.653 4.772 4.120 -0.001 0.000 0.300 159 V C -0.828 175.256 176.094 -0.016 0.000 1.227 159 V CA -0.895 61.415 62.300 0.017 0.000 0.954 159 V CB 1.219 33.107 31.823 0.109 0.000 1.055 159 V HN -0.065 nan 8.190 nan 0.000 0.429 160 T N 3.043 117.515 114.554 -0.136 0.000 2.794 160 T HA 0.778 5.128 4.350 -0.001 0.000 0.280 160 T C -0.814 173.758 174.700 -0.214 0.000 0.987 160 T CA -0.148 61.888 62.100 -0.106 0.000 0.993 160 T CB 0.797 69.604 68.868 -0.102 0.000 0.939 160 T HN 0.932 nan 8.240 nan 0.000 0.449 161 H N 1.396 120.448 119.070 -0.029 0.000 2.895 161 H HA 0.571 5.127 4.556 -0.001 0.000 0.373 161 H C -0.843 174.461 175.328 -0.040 0.000 1.174 161 H CA -0.927 55.103 56.048 -0.031 0.000 1.144 161 H CB 1.473 31.221 29.762 -0.023 0.000 1.793 161 H HN 0.486 nan 8.280 nan 0.000 0.551 162 N N 0.649 119.404 118.700 0.093 0.000 2.352 162 N HA 0.498 5.238 4.740 -0.001 0.000 0.291 162 N C -1.648 173.857 175.510 -0.009 0.000 1.040 162 N CA -0.629 52.431 53.050 0.016 0.000 0.864 162 N CB 2.552 41.027 38.487 -0.019 0.000 1.440 162 N HN 0.180 nan 8.380 nan 0.000 0.483 163 V N 2.820 122.709 119.914 -0.042 0.000 2.419 163 V HA 0.498 4.618 4.120 -0.001 0.000 0.287 163 V C -2.299 173.728 176.094 -0.111 0.000 1.017 163 V CA -1.455 60.792 62.300 -0.087 0.000 0.844 163 V CB 1.830 33.599 31.823 -0.090 0.000 1.011 163 V HN 0.596 nan 8.190 nan 0.000 0.429 164 P HA 0.477 nan 4.420 nan 0.000 0.280 164 P C -0.848 176.355 177.300 -0.162 0.000 1.244 164 P CA -0.122 62.894 63.100 -0.141 0.000 0.784 164 P CB 1.707 33.314 31.700 -0.155 0.000 0.913 165 I N 3.526 124.038 120.570 -0.097 0.000 2.466 165 I HA 0.334 4.503 4.170 -0.001 0.000 0.289 165 I C -0.691 175.433 176.117 0.011 0.000 1.026 165 I CA -0.978 60.270 61.300 -0.086 0.000 1.078 165 I CB 2.017 39.979 38.000 -0.064 0.000 1.249 165 I HN 0.323 nan 8.210 nan 0.000 0.429 166 Y N 5.012 125.280 120.300 -0.053 0.000 2.364 166 Y HA 0.276 4.825 4.550 -0.001 0.000 0.340 166 Y C 0.334 176.290 175.900 0.093 0.000 0.975 166 Y CA -0.483 57.634 58.100 0.029 0.000 1.089 166 Y CB 1.176 39.667 38.460 0.050 0.000 1.192 166 Y HN 0.517 nan 8.280 nan 0.000 0.454 167 E N 4.408 124.387 120.200 -0.369 0.000 2.024 167 E HA -0.247 4.103 4.350 -0.001 0.000 0.171 167 E C 0.961 177.573 176.600 0.020 0.000 1.417 167 E CA 1.489 57.797 56.400 -0.153 0.000 0.650 167 E CB -1.302 28.323 29.700 -0.124 0.000 1.044 167 E HN 1.109 nan 8.360 nan 0.000 0.308 168 G N 0.420 109.231 108.800 0.018 0.000 2.147 168 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.244 168 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.244 168 G C -0.429 174.538 174.900 0.113 0.000 1.005 168 G CA 0.392 45.517 45.100 0.043 0.000 0.713 168 G HN 0.427 nan 8.290 nan 0.000 0.515 169 Y N 0.431 120.703 120.300 -0.046 0.000 2.349 169 Y HA 0.629 5.179 4.550 -0.001 0.000 0.324 169 Y C 0.101 175.931 175.900 -0.116 0.000 1.005 169 Y CA -1.691 56.355 58.100 -0.090 0.000 1.240 169 Y CB 1.025 39.473 38.460 -0.020 0.000 1.117 169 Y HN 0.686 nan 8.280 nan 0.000 0.463 170 A N 7.665 130.331 122.820 -0.257 0.000 2.906 170 A HA 0.312 4.631 4.320 -0.001 0.000 0.289 170 A C -0.049 177.184 177.584 -0.585 0.000 1.675 170 A CA -0.430 51.396 52.037 -0.352 0.000 1.372 170 A CB -1.193 17.675 19.000 -0.220 0.000 1.091 170 A HN 0.850 nan 8.150 nan 0.000 0.579 171 L N 3.949 124.731 121.223 -0.735 0.000 3.022 171 L HA -0.024 4.316 4.340 -0.001 0.000 0.303 171 L C -0.979 175.435 176.870 -0.761 0.000 1.081 171 L CA -0.592 53.714 54.840 -0.890 0.000 1.164 171 L CB -0.018 41.600 42.059 -0.736 0.000 1.559 171 L HN 0.545 nan 8.230 nan 0.000 0.422 172 P HA -0.106 nan 4.420 nan 0.000 0.252 172 P C 0.594 177.859 177.300 -0.059 0.000 1.265 172 P CA 0.961 63.944 63.100 -0.193 0.000 0.775 172 P CB -0.050 31.654 31.700 0.007 0.000 1.128 173 H N -2.105 116.945 119.070 -0.033 0.000 2.750 173 H HA 0.431 4.987 4.556 -0.001 0.000 0.263 173 H C 1.415 176.722 175.328 -0.036 0.000 0.964 173 H CA 0.483 56.522 56.048 -0.016 0.000 1.205 173 H CB -0.272 29.486 29.762 -0.007 0.000 1.454 173 H HN 0.082 nan 8.280 nan 0.000 0.503 174 A N 1.939 124.674 122.820 -0.141 0.000 2.085 174 A HA 0.226 4.545 4.320 -0.001 0.000 0.208 174 A C 1.260 178.800 177.584 -0.075 0.000 1.191 174 A CA -0.421 51.562 52.037 -0.090 0.000 0.799 174 A CB -0.265 18.652 19.000 -0.138 0.000 0.877 174 A HN 0.198 nan 8.150 nan 0.000 0.473 175 I N 1.806 122.322 120.570 -0.090 0.000 3.269 175 I HA -0.144 4.026 4.170 -0.001 0.000 0.290 175 I C 0.402 176.524 176.117 0.009 0.000 1.217 175 I CA 0.303 61.577 61.300 -0.043 0.000 1.384 175 I CB -0.350 37.622 38.000 -0.046 0.000 1.476 175 I HN 0.374 nan 8.210 nan 0.000 0.566 176 M N 7.941 127.546 119.600 0.008 0.000 2.342 176 M HA 0.452 4.932 4.480 -0.001 0.000 0.332 176 M C -0.259 176.038 176.300 -0.005 0.000 1.166 176 M CA 0.034 55.330 55.300 -0.007 0.000 1.086 176 M CB 1.089 33.670 32.600 -0.032 0.000 1.541 176 M HN 0.477 nan 8.290 nan 0.000 0.462 177 R N 3.292 123.738 120.500 -0.091 0.000 2.584 177 R HA 0.738 5.078 4.340 -0.001 0.000 0.276 177 R C -2.321 173.843 176.300 -0.227 0.000 1.046 177 R CA -0.601 55.334 56.100 -0.276 0.000 0.906 177 R CB 1.218 31.416 30.300 -0.170 0.000 1.215 177 R HN 0.694 nan 8.270 nan 0.000 0.449 178 L N 2.488 123.538 121.223 -0.287 0.000 2.422 178 L HA 0.407 4.747 4.340 -0.001 0.000 0.264 178 L C -0.958 175.811 176.870 -0.168 0.000 0.984 178 L CA -0.395 54.342 54.840 -0.173 0.000 0.819 178 L CB 2.395 44.375 42.059 -0.131 0.000 1.330 178 L HN 0.653 nan 8.230 nan 0.000 0.410 179 D N 2.907 123.245 120.400 -0.105 0.000 2.863 179 D HA 0.545 5.185 4.640 -0.001 0.000 0.323 179 D C -1.296 174.994 176.300 -0.018 0.000 1.286 179 D CA 0.078 54.040 54.000 -0.063 0.000 0.921 179 D CB 0.338 41.068 40.800 -0.116 0.000 1.024 179 D HN 0.403 nan 8.370 nan 0.000 0.505 180 L N -1.692 119.517 121.223 -0.022 0.000 2.752 180 L HA 0.883 5.223 4.340 -0.001 0.000 0.257 180 L C -0.768 176.092 176.870 -0.017 0.000 0.968 180 L CA -0.732 54.102 54.840 -0.011 0.000 0.953 180 L CB 0.852 42.897 42.059 -0.023 0.000 1.286 180 L HN 0.065 nan 8.230 nan 0.000 0.443 181 A N 3.133 125.956 122.820 0.005 0.000 2.043 181 A HA 0.745 5.065 4.320 -0.001 0.000 0.183 181 A C 1.345 178.952 177.584 0.040 0.000 1.568 181 A CA 0.590 52.635 52.037 0.013 0.000 1.796 181 A CB -0.691 18.313 19.000 0.006 0.000 1.908 181 A HN 0.735 nan 8.150 nan 0.000 0.851 182 G N -0.521 108.297 108.800 0.030 0.000 2.484 182 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.218 182 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.218 182 G C 1.533 176.461 174.900 0.046 0.000 1.130 182 G CA 1.140 46.258 45.100 0.030 0.000 0.784 182 G HN 0.459 nan 8.290 nan 0.000 0.543 183 R N 0.173 120.696 120.500 0.039 0.000 2.064 183 R HA 0.028 4.368 4.340 -0.001 0.000 0.221 183 R C 2.157 178.482 176.300 0.041 0.000 1.136 183 R CA 1.194 57.317 56.100 0.039 0.000 0.980 183 R CB -0.110 30.206 30.300 0.028 0.000 0.876 183 R HN 0.222 nan 8.270 nan 0.000 0.437 184 D N 0.617 121.035 120.400 0.030 0.000 2.190 184 D HA -0.200 4.440 4.640 -0.001 0.000 0.200 184 D C 1.532 177.855 176.300 0.040 0.000 0.992 184 D CA 1.019 55.030 54.000 0.018 0.000 0.854 184 D CB -0.021 40.773 40.800 -0.009 0.000 0.936 184 D HN 0.133 nan 8.370 nan 0.000 0.462 185 L N 0.105 121.361 121.223 0.055 0.000 2.156 185 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 185 L C 2.307 179.269 176.870 0.154 0.000 1.095 185 L CA 1.429 56.331 54.840 0.103 0.000 0.770 185 L CB -0.733 41.399 42.059 0.122 0.000 0.914 185 L HN 0.024 nan 8.230 nan 0.000 0.439 186 T N -1.192 113.430 114.554 0.113 0.000 2.851 186 T HA -0.111 4.238 4.350 -0.001 0.000 0.262 186 T C 1.375 176.104 174.700 0.049 0.000 1.043 186 T CA 1.252 63.405 62.100 0.090 0.000 1.140 186 T CB -0.145 68.770 68.868 0.078 0.000 0.872 186 T HN 0.250 nan 8.240 nan 0.000 0.446 187 D N 0.289 120.713 120.400 0.040 0.000 2.144 187 D HA -0.082 4.557 4.640 -0.001 0.000 0.199 187 D C 1.581 177.864 176.300 -0.027 0.000 0.984 187 D CA 0.775 54.772 54.000 -0.004 0.000 0.834 187 D CB -0.350 40.451 40.800 0.002 0.000 0.955 187 D HN 0.368 nan 8.370 nan 0.000 0.465 188 Y N 1.029 121.270 120.300 -0.099 0.000 2.081 188 Y HA -0.234 4.316 4.550 -0.000 0.000 0.280 188 Y C 2.145 177.960 175.900 -0.142 0.000 1.163 188 Y CA 1.237 59.265 58.100 -0.120 0.000 1.135 188 Y CB -0.679 37.723 38.460 -0.096 0.000 0.970 188 Y HN -0.012 nan 8.280 nan 0.000 0.498 189 L N 0.321 121.485 121.223 -0.098 0.000 2.043 189 L HA -0.280 4.059 4.340 -0.001 0.000 0.212 189 L C 2.665 179.357 176.870 -0.296 0.000 1.075 189 L CA 2.335 57.070 54.840 -0.175 0.000 0.752 189 L CB -0.798 41.250 42.059 -0.019 0.000 0.891 189 L HN 0.534 nan 8.230 nan 0.000 0.432 190 M N -0.637 118.743 119.600 -0.366 0.000 2.110 190 M HA -0.335 4.145 4.480 -0.001 0.000 0.257 190 M C 2.411 178.151 176.300 -0.934 0.000 1.071 190 M CA 2.558 57.324 55.300 -0.890 0.000 1.096 190 M CB -0.415 31.841 32.600 -0.572 0.000 1.300 190 M HN 0.291 nan 8.290 nan 0.000 0.411 191 K N 0.767 120.833 120.400 -0.557 0.000 2.020 191 K HA -0.219 4.101 4.320 -0.001 0.000 0.212 191 K C 1.913 178.265 176.600 -0.412 0.000 1.050 191 K CA 2.463 58.492 56.287 -0.431 0.000 0.929 191 K CB -0.760 31.540 32.500 -0.332 0.000 0.714 191 K HN 0.763 nan 8.250 nan 0.000 0.443 192 I N -1.160 119.109 120.570 -0.501 0.000 2.614 192 I HA -0.175 3.994 4.170 -0.001 0.000 0.258 192 I C 1.468 177.441 176.117 -0.240 0.000 1.189 192 I CA 0.870 61.925 61.300 -0.408 0.000 1.462 192 I CB -0.179 37.481 38.000 -0.567 0.000 1.092 192 I HN 0.023 nan 8.210 nan 0.000 0.442 193 L N 1.616 122.715 121.223 -0.207 0.000 2.341 193 L HA -0.040 4.299 4.340 -0.001 0.000 0.214 193 L C 2.845 179.781 176.870 0.110 0.000 1.115 193 L CA 2.020 56.889 54.840 0.048 0.000 0.820 193 L CB -1.073 41.184 42.059 0.331 0.000 0.944 193 L HN 0.509 nan 8.230 nan 0.000 0.452 194 T N -3.051 111.467 114.554 -0.061 0.000 2.867 194 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 194 T C 1.612 176.285 174.700 -0.044 0.000 1.057 194 T CA 1.315 63.443 62.100 0.047 0.000 1.136 194 T CB -0.161 68.722 68.868 0.026 0.000 0.874 194 T HN 0.401 nan 8.240 nan 0.000 0.466 195 E N 0.305 120.443 120.200 -0.103 0.000 2.285 195 E HA 0.063 4.413 4.350 -0.001 0.000 0.194 195 E C 2.210 178.732 176.600 -0.129 0.000 0.997 195 E CA 0.313 56.649 56.400 -0.107 0.000 0.845 195 E CB -0.070 29.561 29.700 -0.115 0.000 0.782 195 E HN 0.315 nan 8.360 nan 0.000 0.491 196 R N -0.190 120.217 120.500 -0.155 0.000 2.339 196 R HA -0.041 4.299 4.340 -0.001 0.000 0.199 196 R C 1.025 177.061 176.300 -0.441 0.000 1.018 196 R CA 1.253 57.211 56.100 -0.236 0.000 1.036 196 R CB -0.149 30.048 30.300 -0.171 0.000 0.899 196 R HN 0.251 nan 8.270 nan 0.000 0.473 197 G N -1.852 106.755 108.800 -0.321 0.000 2.612 197 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.200 197 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.200 197 G C -0.299 174.509 174.900 -0.153 0.000 1.053 197 G CA -0.122 44.804 45.100 -0.289 0.000 0.707 197 G HN 0.290 nan 8.290 nan 0.000 0.497 198 Y N 2.223 122.591 120.300 0.112 0.000 2.717 198 Y HA 0.388 4.938 4.550 -0.001 0.000 0.330 198 Y C 1.318 177.319 175.900 0.168 0.000 1.217 198 Y CA 0.521 58.689 58.100 0.113 0.000 1.506 198 Y CB 0.837 39.369 38.460 0.120 0.000 1.268 198 Y HN 0.101 nan 8.280 nan 0.000 0.561 199 S N 4.845 120.670 115.700 0.208 0.000 2.700 199 S HA 0.154 4.624 4.470 -0.001 0.000 0.321 199 S C -0.454 174.173 174.600 0.045 0.000 1.161 199 S CA -0.557 57.723 58.200 0.132 0.000 1.078 199 S CB -0.987 62.251 63.200 0.062 0.000 1.302 199 S HN 0.424 nan 8.310 nan 0.000 0.540 200 F N 4.309 124.293 119.950 0.058 0.000 2.490 200 F HA 0.132 4.659 4.527 -0.000 0.000 0.357 200 F C 1.308 177.120 175.800 0.019 0.000 1.166 200 F CA -0.203 57.817 58.000 0.034 0.000 1.116 200 F CB 0.245 39.262 39.000 0.027 0.000 1.171 200 F HN 0.412 nan 8.300 nan 0.000 0.576 201 V N -1.056 118.899 119.914 0.068 0.000 3.658 201 V HA 0.214 4.333 4.120 -0.001 0.000 0.197 201 V C 0.644 176.754 176.094 0.026 0.000 1.295 201 V CA 0.177 62.507 62.300 0.050 0.000 1.298 201 V CB 0.121 31.958 31.823 0.024 0.000 1.347 201 V HN 0.446 nan 8.190 nan 0.000 0.548 202 T N 1.302 115.846 114.554 -0.017 0.000 2.874 202 T HA 0.391 4.741 4.350 -0.001 0.000 0.281 202 T C 1.309 176.003 174.700 -0.010 0.000 0.994 202 T CA 0.769 62.860 62.100 -0.015 0.000 1.015 202 T CB 1.441 70.294 68.868 -0.026 0.000 1.028 202 T HN 0.871 nan 8.240 nan 0.000 0.523 203 T N 1.125 115.678 114.554 -0.001 0.000 2.671 203 T HA 0.131 4.481 4.350 -0.001 0.000 0.250 203 T C 2.021 176.730 174.700 0.016 0.000 1.068 203 T CA 0.757 62.866 62.100 0.014 0.000 1.177 203 T CB -1.038 67.838 68.868 0.012 0.000 0.876 203 T HN 0.701 nan 8.240 nan 0.000 0.405 204 A N 1.868 124.691 122.820 0.005 0.000 2.265 204 A HA 0.180 4.499 4.320 -0.001 0.000 0.213 204 A C 1.516 179.100 177.584 0.001 0.000 1.255 204 A CA 0.588 52.629 52.037 0.007 0.000 0.862 204 A CB -0.822 18.178 19.000 0.000 0.000 0.852 204 A HN 0.880 nan 8.150 nan 0.000 0.484 205 E N -1.769 118.425 120.200 -0.010 0.000 2.676 205 E HA 0.148 4.498 4.350 -0.001 0.000 0.225 205 E C 1.328 177.901 176.600 -0.046 0.000 0.944 205 E CA -0.467 55.909 56.400 -0.040 0.000 1.156 205 E CB 0.073 29.727 29.700 -0.078 0.000 1.117 205 E HN 0.436 nan 8.360 nan 0.000 0.523 206 R N 1.253 121.765 120.500 0.018 0.000 2.093 206 R HA 0.008 4.347 4.340 -0.001 0.000 0.224 206 R C 1.474 177.824 176.300 0.083 0.000 1.101 206 R CA 0.983 57.143 56.100 0.099 0.000 0.979 206 R CB 0.028 30.404 30.300 0.128 0.000 0.877 206 R HN 0.029 nan 8.270 nan 0.000 0.441 207 E N 0.976 121.208 120.200 0.054 0.000 2.187 207 E HA -0.198 4.152 4.350 -0.001 0.000 0.199 207 E C 1.640 178.272 176.600 0.053 0.000 1.004 207 E CA 1.215 57.645 56.400 0.051 0.000 0.813 207 E CB -0.026 29.695 29.700 0.036 0.000 0.736 207 E HN 0.392 nan 8.360 nan 0.000 0.468 208 I N -1.696 118.906 120.570 0.053 0.000 4.018 208 I HA 0.022 4.192 4.170 -0.001 0.000 0.337 208 I C 0.957 177.116 176.117 0.070 0.000 1.327 208 I CA 0.131 61.468 61.300 0.062 0.000 1.100 208 I CB 0.448 38.493 38.000 0.075 0.000 1.025 208 I HN -0.112 nan 8.210 nan 0.000 0.396 209 V N 2.036 122.005 119.914 0.091 0.000 2.324 209 V HA -0.306 3.814 4.120 -0.001 0.000 0.250 209 V C 2.603 178.747 176.094 0.083 0.000 1.060 209 V CA 2.294 64.669 62.300 0.124 0.000 1.042 209 V CB -1.145 30.819 31.823 0.234 0.000 0.650 209 V HN 0.526 nan 8.190 nan 0.000 0.450 210 R N 0.245 120.789 120.500 0.073 0.000 2.113 210 R HA -0.279 4.061 4.340 -0.001 0.000 0.244 210 R C 2.145 178.464 176.300 0.031 0.000 1.142 210 R CA 2.287 58.420 56.100 0.054 0.000 0.953 210 R CB -0.641 29.685 30.300 0.045 0.000 0.860 210 R HN 0.638 nan 8.270 nan 0.000 0.438 211 D N 0.402 120.813 120.400 0.018 0.000 2.149 211 D HA -0.070 4.569 4.640 -0.001 0.000 0.201 211 D C 1.830 178.072 176.300 -0.096 0.000 0.972 211 D CA 0.841 54.831 54.000 -0.017 0.000 0.835 211 D CB 0.068 40.877 40.800 0.016 0.000 0.966 211 D HN 0.169 nan 8.370 nan 0.000 0.476 212 I N 0.435 120.931 120.570 -0.123 0.000 2.286 212 I HA -0.218 3.952 4.170 -0.001 0.000 0.248 212 I C 2.520 178.592 176.117 -0.074 0.000 1.115 212 I CA 0.733 61.901 61.300 -0.221 0.000 1.392 212 I CB -0.487 37.435 38.000 -0.131 0.000 1.065 212 I HN 0.092 nan 8.210 nan 0.000 0.418 213 K N 2.020 122.434 120.400 0.022 0.000 2.001 213 K HA -0.260 4.059 4.320 -0.001 0.000 0.214 213 K C 1.760 178.478 176.600 0.197 0.000 1.050 213 K CA 2.109 58.471 56.287 0.125 0.000 0.934 213 K CB -0.300 32.292 32.500 0.154 0.000 0.718 213 K HN 0.406 nan 8.250 nan 0.000 0.443 214 E N 0.325 120.575 120.200 0.083 0.000 2.058 214 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 214 E C 2.252 178.873 176.600 0.035 0.000 0.997 214 E CA 1.598 58.014 56.400 0.027 0.000 0.801 214 E CB -0.029 29.647 29.700 -0.039 0.000 0.746 214 E HN 0.210 nan 8.360 nan 0.000 0.450 215 K N 0.294 120.672 120.400 -0.037 0.000 2.031 215 K HA 0.007 4.327 4.320 -0.001 0.000 0.205 215 K C 1.893 178.492 176.600 -0.002 0.000 1.049 215 K CA 0.912 57.151 56.287 -0.080 0.000 0.939 215 K CB 0.141 32.450 32.500 -0.317 0.000 0.717 215 K HN 0.046 nan 8.250 nan 0.000 0.438 216 L N -0.510 120.718 121.223 0.008 0.000 2.425 216 L HA 0.147 4.486 4.340 -0.001 0.000 0.215 216 L C 0.175 177.181 176.870 0.226 0.000 1.065 216 L CA -0.345 54.554 54.840 0.099 0.000 0.842 216 L CB 0.327 42.403 42.059 0.028 0.000 1.033 216 L HN 0.005 nan 8.230 nan 0.000 0.474 217 C N 1.126 120.536 119.300 0.182 0.000 2.638 217 C HA 0.106 4.566 4.460 -0.001 0.000 0.410 217 C C 0.185 175.290 174.990 0.191 0.000 1.404 217 C CA -0.364 58.735 59.018 0.135 0.000 1.651 217 C CB -1.746 25.970 27.740 -0.040 0.000 2.495 217 C HN 0.143 nan 8.230 nan 0.000 0.606 218 Y N 0.905 121.204 120.300 -0.001 0.000 2.509 218 Y HA 0.523 5.072 4.550 -0.001 0.000 0.341 218 Y C 0.106 176.012 175.900 0.010 0.000 1.038 218 Y CA -0.745 57.383 58.100 0.047 0.000 1.089 218 Y CB 1.463 39.983 38.460 0.100 0.000 1.241 218 Y HN 0.409 nan 8.280 nan 0.000 0.468 219 V N 3.518 123.500 119.914 0.114 0.000 2.333 219 V HA 0.450 4.569 4.120 -0.001 0.000 0.274 219 V C 0.055 176.184 176.094 0.059 0.000 1.028 219 V CA -1.130 61.194 62.300 0.039 0.000 0.851 219 V CB 0.566 32.377 31.823 -0.020 0.000 1.000 219 V HN 0.860 nan 8.190 nan 0.000 0.456 220 A N 7.163 130.030 122.820 0.078 0.000 2.522 220 A HA 0.426 4.745 4.320 -0.001 0.000 0.256 220 A C 0.207 177.747 177.584 -0.074 0.000 1.086 220 A CA -0.232 51.820 52.037 0.024 0.000 0.763 220 A CB -0.169 18.884 19.000 0.088 0.000 1.024 220 A HN 0.803 nan 8.150 nan 0.000 0.502 221 L N 2.469 123.651 121.223 -0.068 0.000 2.283 221 L HA 0.385 4.725 4.340 -0.001 0.000 0.287 221 L C 0.211 177.034 176.870 -0.079 0.000 1.073 221 L CA 0.056 54.838 54.840 -0.098 0.000 0.822 221 L CB -0.553 41.464 42.059 -0.071 0.000 1.186 221 L HN 0.862 nan 8.230 nan 0.000 0.436 222 D N 2.464 122.820 120.400 -0.073 0.000 4.693 222 D HA -0.266 4.373 4.640 -0.001 0.000 0.242 222 D C 0.101 176.402 176.300 0.003 0.000 1.084 222 D CA 0.259 54.237 54.000 -0.037 0.000 1.227 222 D CB -0.200 40.567 40.800 -0.055 0.000 0.779 222 D HN 0.642 nan 8.370 nan 0.000 0.380 223 F N 3.103 122.982 119.950 -0.118 0.000 2.558 223 F HA 0.064 4.591 4.527 -0.001 0.000 0.298 223 F C 2.044 177.804 175.800 -0.066 0.000 1.119 223 F CA 1.452 59.400 58.000 -0.088 0.000 1.451 223 F CB 0.155 39.139 39.000 -0.026 0.000 1.091 223 F HN 0.488 nan 8.300 nan 0.000 0.563 224 E N 0.133 120.264 120.200 -0.115 0.000 2.008 224 E HA -0.196 4.154 4.350 -0.001 0.000 0.191 224 E C 1.868 178.342 176.600 -0.211 0.000 0.986 224 E CA 1.104 57.394 56.400 -0.184 0.000 0.807 224 E CB -0.359 29.293 29.700 -0.080 0.000 0.766 224 E HN 0.378 nan 8.360 nan 0.000 0.450 225 N N 0.656 119.263 118.700 -0.154 0.000 2.104 225 N HA -0.172 4.568 4.740 -0.001 0.000 0.190 225 N C 1.810 177.200 175.510 -0.200 0.000 1.024 225 N CA 0.918 53.880 53.050 -0.146 0.000 0.853 225 N CB -0.152 38.267 38.487 -0.112 0.000 1.008 225 N HN 0.248 nan 8.380 nan 0.000 0.424 226 E N 1.205 121.239 120.200 -0.277 0.000 2.017 226 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 226 E C 1.948 178.262 176.600 -0.476 0.000 0.997 226 E CA 0.858 56.999 56.400 -0.432 0.000 0.804 226 E CB -0.292 29.063 29.700 -0.575 0.000 0.757 226 E HN 0.175 nan 8.360 nan 0.000 0.448 227 M N 0.868 120.186 119.600 -0.471 0.000 2.106 227 M HA -0.173 4.306 4.480 -0.001 0.000 0.259 227 M C 1.953 178.204 176.300 -0.082 0.000 1.068 227 M CA 2.085 57.279 55.300 -0.176 0.000 1.100 227 M CB -0.554 31.773 32.600 -0.455 0.000 1.351 227 M HN 0.073 nan 8.290 nan 0.000 0.404 228 A N -1.365 121.365 122.820 -0.150 0.000 1.854 228 A HA -0.111 4.209 4.320 -0.001 0.000 0.214 228 A C 2.193 179.735 177.584 -0.070 0.000 1.192 228 A CA 2.183 54.163 52.037 -0.095 0.000 0.611 228 A CB -1.398 17.540 19.000 -0.103 0.000 0.832 228 A HN 0.558 nan 8.150 nan 0.000 0.442 229 T N 0.675 115.173 114.554 -0.093 0.000 2.833 229 T HA -0.029 4.321 4.350 -0.001 0.000 0.269 229 T C 2.078 176.751 174.700 -0.045 0.000 1.054 229 T CA 1.330 63.387 62.100 -0.072 0.000 1.135 229 T CB -0.447 68.366 68.868 -0.091 0.000 0.869 229 T HN 0.594 nan 8.240 nan 0.000 0.466 230 A N 1.394 124.196 122.820 -0.031 0.000 2.032 230 A HA 0.182 4.502 4.320 -0.001 0.000 0.221 230 A C 1.885 179.493 177.584 0.040 0.000 1.165 230 A CA 1.397 53.461 52.037 0.043 0.000 0.645 230 A CB -0.579 18.535 19.000 0.190 0.000 0.807 230 A HN 0.512 nan 8.150 nan 0.000 0.453 231 A N -0.255 122.577 122.820 0.020 0.000 3.215 231 A HA 0.571 4.890 4.320 -0.001 0.000 0.269 231 A C 0.950 178.531 177.584 -0.005 0.000 1.517 231 A CA 0.546 52.589 52.037 0.009 0.000 1.221 231 A CB -0.522 18.480 19.000 0.004 0.000 1.160 231 A HN 0.884 nan 8.150 nan 0.000 0.620 232 S N -1.041 114.656 115.700 -0.005 0.000 5.026 232 S HA 0.212 4.681 4.470 -0.001 0.000 0.144 232 S C 1.236 175.831 174.600 -0.008 0.000 1.017 232 S CA 0.920 59.114 58.200 -0.010 0.000 1.275 232 S CB -0.208 62.982 63.200 -0.017 0.000 2.035 232 S HN 1.105 nan 8.310 nan 0.000 0.769 233 S N 0.645 116.340 115.700 -0.009 0.000 3.730 233 S HA 0.500 4.970 4.470 -0.001 0.000 0.218 233 S C 0.911 175.507 174.600 -0.007 0.000 1.053 233 S CA 1.098 59.293 58.200 -0.007 0.000 0.878 233 S CB -0.278 62.917 63.200 -0.009 0.000 1.064 233 S HN 1.547 nan 8.310 nan 0.000 0.583 234 S N 0.751 116.443 115.700 -0.012 0.000 2.865 234 S HA -0.218 4.252 4.470 -0.001 0.000 0.630 234 S C 0.639 175.231 174.600 -0.013 0.000 3.160 234 S CA 1.330 59.520 58.200 -0.017 0.000 3.629 234 S CB -1.651 61.537 63.200 -0.020 0.000 0.312 234 S HN 1.331 nan 8.310 nan 0.000 1.632 235 S N -1.535 114.156 115.700 -0.016 0.000 4.359 235 S HA 0.697 5.167 4.470 -0.001 0.000 0.202 235 S C 0.675 175.278 174.600 0.006 0.000 1.078 235 S CA 0.465 58.659 58.200 -0.011 0.000 1.776 235 S CB -0.271 62.913 63.200 -0.026 0.000 0.891 235 S HN 1.356 nan 8.310 nan 0.000 0.780 236 L N 0.135 121.360 121.223 0.004 0.000 4.252 236 L HA -0.145 4.195 4.340 -0.001 0.000 0.370 236 L C -0.092 176.809 176.870 0.053 0.000 0.743 236 L CA 1.677 56.548 54.840 0.051 0.000 2.767 236 L CB -2.617 39.525 42.059 0.139 0.000 0.809 236 L HN 0.601 nan 8.230 nan 0.000 0.696 237 E N 1.755 121.980 120.200 0.041 0.000 2.463 237 E HA 0.226 4.575 4.350 -0.001 0.000 0.248 237 E C 0.379 177.001 176.600 0.037 0.000 1.106 237 E CA 0.584 57.008 56.400 0.040 0.000 0.946 237 E CB 0.255 29.975 29.700 0.034 0.000 0.971 237 E HN 0.143 nan 8.360 nan 0.000 0.478 238 K N 1.551 121.980 120.400 0.048 0.000 2.579 238 K HA 0.240 4.560 4.320 -0.001 0.000 0.250 238 K C -0.841 175.809 176.600 0.083 0.000 0.952 238 K CA -0.357 55.964 56.287 0.055 0.000 0.857 238 K CB 1.083 33.609 32.500 0.043 0.000 1.123 238 K HN 0.157 nan 8.250 nan 0.000 0.433 239 S N 2.462 118.214 115.700 0.087 0.000 2.585 239 S HA 0.223 4.693 4.470 -0.001 0.000 0.273 239 S C -0.952 173.753 174.600 0.176 0.000 1.339 239 S CA -0.370 57.894 58.200 0.107 0.000 1.028 239 S CB 0.332 63.573 63.200 0.069 0.000 0.906 239 S HN 0.527 nan 8.310 nan 0.000 0.528 240 Y N 0.885 121.193 120.300 0.014 0.000 2.361 240 Y HA 0.338 4.888 4.550 -0.000 0.000 0.337 240 Y C -0.367 175.526 175.900 -0.011 0.000 0.965 240 Y CA -0.753 57.351 58.100 0.007 0.000 1.091 240 Y CB 0.885 39.353 38.460 0.012 0.000 1.182 240 Y HN 0.648 nan 8.280 nan 0.000 0.450 241 E N 5.492 125.481 120.200 -0.352 0.000 2.301 241 E HA 0.201 4.550 4.350 -0.001 0.000 0.275 241 E C -0.445 175.632 176.600 -0.871 0.000 1.030 241 E CA -0.679 55.475 56.400 -0.411 0.000 0.852 241 E CB 1.202 30.743 29.700 -0.265 0.000 1.060 241 E HN 0.493 nan 8.360 nan 0.000 0.401 242 L N 2.365 123.256 121.223 -0.552 0.000 2.788 242 L HA 0.172 4.511 4.340 -0.001 0.000 0.151 242 L C -1.399 175.285 176.870 -0.310 0.000 1.548 242 L CA -1.390 53.167 54.840 -0.470 0.000 2.184 242 L CB -1.771 40.184 42.059 -0.174 0.000 2.730 242 L HN 0.373 nan 8.230 nan 0.000 0.588 243 P HA 0.007 nan 4.420 nan 0.000 0.277 243 P C -0.705 176.535 177.300 -0.099 0.000 1.617 243 P CA 0.483 63.521 63.100 -0.103 0.000 0.829 243 P CB -0.172 31.496 31.700 -0.054 0.000 1.774 244 D N -2.029 118.294 120.400 -0.128 0.000 4.449 244 D HA 0.263 4.902 4.640 -0.001 0.000 0.298 244 D C -0.134 176.107 176.300 -0.100 0.000 1.684 244 D CA -0.300 53.641 54.000 -0.098 0.000 0.981 244 D CB 0.371 41.116 40.800 -0.092 0.000 1.459 244 D HN -0.080 nan 8.370 nan 0.000 0.673 245 G N 0.783 109.530 108.800 -0.089 0.000 4.079 245 G HA2 0.261 4.220 3.960 -0.001 0.000 0.271 245 G HA3 0.261 4.220 3.960 -0.001 0.000 0.271 245 G C -0.640 174.218 174.900 -0.071 0.000 1.144 245 G CA -0.331 44.721 45.100 -0.079 0.000 0.700 245 G HN 0.263 nan 8.290 nan 0.000 0.500 246 Q N 0.527 120.272 119.800 -0.090 0.000 2.195 246 Q HA 0.599 4.939 4.340 -0.001 0.000 0.250 246 Q C -0.010 175.957 176.000 -0.054 0.000 0.988 246 Q CA -0.645 55.116 55.803 -0.069 0.000 0.911 246 Q CB 2.503 31.190 28.738 -0.086 0.000 1.258 246 Q HN 0.528 nan 8.270 nan 0.000 0.475 247 V N 0.570 120.471 119.914 -0.022 0.000 2.383 247 V HA 0.441 4.561 4.120 -0.001 0.000 0.275 247 V C -0.264 175.837 176.094 0.013 0.000 1.036 247 V CA -0.637 61.667 62.300 0.007 0.000 0.889 247 V CB 0.914 32.757 31.823 0.033 0.000 0.985 247 V HN 0.607 nan 8.190 nan 0.000 0.459 248 I N 5.057 125.641 120.570 0.024 0.000 2.377 248 I HA 0.308 4.478 4.170 -0.001 0.000 0.282 248 I C 0.804 176.993 176.117 0.119 0.000 1.091 248 I CA 0.319 61.629 61.300 0.017 0.000 1.207 248 I CB 1.152 39.119 38.000 -0.054 0.000 1.429 248 I HN 0.938 nan 8.210 nan 0.000 0.491 249 T N 7.580 122.239 114.554 0.175 0.000 2.750 249 T HA 0.295 4.644 4.350 -0.001 0.000 0.286 249 T C -0.118 174.689 174.700 0.177 0.000 0.911 249 T CA -0.237 61.957 62.100 0.157 0.000 1.130 249 T CB -0.491 68.454 68.868 0.129 0.000 0.873 249 T HN 0.237 nan 8.240 nan 0.000 0.536 250 I N 4.872 125.515 120.570 0.122 0.000 2.433 250 I HA 0.541 4.710 4.170 -0.001 0.000 0.292 250 I C 0.916 177.062 176.117 0.048 0.000 1.001 250 I CA -0.746 60.605 61.300 0.086 0.000 1.119 250 I CB 0.994 39.036 38.000 0.070 0.000 1.289 250 I HN 0.798 nan 8.210 nan 0.000 0.438 251 G N 5.241 114.050 108.800 0.015 0.000 2.524 251 G HA2 0.052 4.011 3.960 -0.001 0.000 0.172 251 G HA3 0.052 4.011 3.960 -0.001 0.000 0.172 251 G C 0.103 174.989 174.900 -0.024 0.000 1.636 251 G CA -0.272 44.845 45.100 0.027 0.000 0.732 251 G HN 0.570 nan 8.290 nan 0.000 0.753 252 N N 1.081 119.739 118.700 -0.069 0.000 2.455 252 N HA 0.405 5.144 4.740 -0.001 0.000 0.258 252 N C 0.069 175.328 175.510 -0.418 0.000 1.158 252 N CA 0.105 53.076 53.050 -0.132 0.000 0.893 252 N CB 1.200 39.709 38.487 0.037 0.000 1.173 252 N HN 0.225 nan 8.380 nan 0.000 0.503 253 E N -0.462 119.428 120.200 -0.516 0.000 2.550 253 E HA 0.134 4.484 4.350 -0.001 0.000 0.206 253 E C 1.399 177.746 176.600 -0.422 0.000 0.845 253 E CA -0.019 56.144 56.400 -0.395 0.000 1.461 253 E CB 0.081 29.659 29.700 -0.205 0.000 1.452 253 E HN 0.146 nan 8.360 nan 0.000 0.780 254 R N 0.503 120.779 120.500 -0.372 0.000 2.152 254 R HA -0.104 4.236 4.340 -0.001 0.000 0.232 254 R C 1.372 177.635 176.300 -0.061 0.000 1.117 254 R CA 1.736 57.753 56.100 -0.139 0.000 0.981 254 R CB -0.123 30.169 30.300 -0.012 0.000 0.870 254 R HN 0.276 nan 8.270 nan 0.000 0.451 255 F N -2.087 117.904 119.950 0.069 0.000 2.714 255 F HA 0.336 4.863 4.527 -0.000 0.000 0.294 255 F C 1.765 177.603 175.800 0.064 0.000 1.120 255 F CA -0.461 57.587 58.000 0.081 0.000 1.398 255 F CB -0.208 38.868 39.000 0.126 0.000 1.120 255 F HN -0.242 nan 8.300 nan 0.000 0.589 256 R N 0.448 120.829 120.500 -0.199 0.000 2.092 256 R HA -0.140 4.200 4.340 -0.001 0.000 0.231 256 R C 2.394 178.712 176.300 0.029 0.000 1.119 256 R CA 1.471 57.578 56.100 0.013 0.000 0.970 256 R CB -1.034 29.296 30.300 0.050 0.000 0.864 256 R HN 0.590 nan 8.270 nan 0.000 0.440 257 C N 1.323 120.630 119.300 0.013 0.000 2.432 257 C HA 0.025 4.485 4.460 -0.001 0.000 0.277 257 C C -0.633 174.231 174.990 -0.209 0.000 1.249 257 C CA 0.526 59.547 59.018 0.005 0.000 1.725 257 C CB -1.010 26.734 27.740 0.007 0.000 2.028 257 C HN 0.216 nan 8.230 nan 0.000 0.477 258 P HA -0.040 nan 4.420 nan 0.000 0.222 258 P C 1.398 178.633 177.300 -0.108 0.000 1.153 258 P CA 1.440 64.289 63.100 -0.419 0.000 0.798 258 P CB -0.187 31.173 31.700 -0.566 0.000 0.796 259 E N -0.359 119.755 120.200 -0.143 0.000 2.153 259 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 259 E C 1.516 178.023 176.600 -0.157 0.000 0.988 259 E CA 1.702 57.984 56.400 -0.196 0.000 0.811 259 E CB -1.232 28.160 29.700 -0.513 0.000 0.746 259 E HN 0.135 nan 8.360 nan 0.000 0.466 260 T N 0.593 115.019 114.554 -0.213 0.000 2.849 260 T HA -0.174 4.176 4.350 -0.001 0.000 0.270 260 T C 1.610 176.244 174.700 -0.110 0.000 1.066 260 T CA 1.107 63.069 62.100 -0.230 0.000 1.130 260 T CB -0.265 68.356 68.868 -0.411 0.000 0.864 260 T HN 0.118 nan 8.240 nan 0.000 0.481 261 L N -0.063 121.131 121.223 -0.048 0.000 2.376 261 L HA 0.243 4.582 4.340 -0.001 0.000 0.219 261 L C 1.211 178.016 176.870 -0.109 0.000 1.133 261 L CA 1.230 56.036 54.840 -0.056 0.000 0.816 261 L CB -0.539 41.511 42.059 -0.016 0.000 0.933 261 L HN 0.178 nan 8.230 nan 0.000 0.449 262 F N -1.129 118.805 119.950 -0.028 0.000 2.732 262 F HA 0.232 4.759 4.527 -0.001 0.000 0.303 262 F C 0.797 176.669 175.800 0.119 0.000 1.110 262 F CA -0.003 58.033 58.000 0.060 0.000 1.355 262 F CB 0.249 39.223 39.000 -0.043 0.000 1.081 262 F HN 0.107 nan 8.300 nan 0.000 0.565 263 Q N -0.048 119.826 119.800 0.123 0.000 3.885 263 Q HA 0.196 4.536 4.340 -0.001 0.000 0.182 263 Q C -2.751 173.252 176.000 0.006 0.000 0.737 263 Q CA -1.063 54.788 55.803 0.080 0.000 0.885 263 Q CB 0.347 29.156 28.738 0.118 0.000 1.563 263 Q HN -0.144 nan 8.270 nan 0.000 0.399 264 P HA 0.121 nan 4.420 nan 0.000 0.266 264 P C -0.784 176.534 177.300 0.029 0.000 1.419 264 P CA 0.266 63.351 63.100 -0.025 0.000 1.112 264 P CB 0.806 32.486 31.700 -0.035 0.000 1.438 265 S N 3.258 118.985 115.700 0.045 0.000 2.509 265 S HA 0.788 5.258 4.470 -0.001 0.000 0.297 265 S C -1.301 173.443 174.600 0.240 0.000 1.118 265 S CA -0.464 57.808 58.200 0.119 0.000 1.074 265 S CB 0.267 63.523 63.200 0.094 0.000 1.038 265 S HN 0.147 nan 8.310 nan 0.000 0.498 266 F N 4.758 124.697 119.950 -0.020 0.000 2.623 266 F HA 0.370 4.897 4.527 -0.000 0.000 0.323 266 F C -0.932 174.861 175.800 -0.012 0.000 1.158 266 F CA -1.708 56.282 58.000 -0.015 0.000 1.030 266 F CB 1.039 40.025 39.000 -0.022 0.000 1.280 266 F HN 0.539 nan 8.300 nan 0.000 0.474 267 I N 6.305 127.219 120.570 0.574 0.000 2.671 267 I HA 0.327 4.496 4.170 -0.001 0.000 0.285 267 I C 0.986 176.903 176.117 -0.333 0.000 1.148 267 I CA 2.335 63.701 61.300 0.109 0.000 1.386 267 I CB -0.076 38.036 38.000 0.185 0.000 1.406 267 I HN 0.950 nan 8.210 nan 0.000 0.540 268 G N 7.186 115.841 108.800 -0.242 0.000 2.339 268 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.209 268 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.209 268 G C 0.273 175.000 174.900 -0.288 0.000 1.015 268 G CA 0.060 44.971 45.100 -0.314 0.000 0.635 268 G HN 0.504 nan 8.290 nan 0.000 0.499 269 M N 1.491 120.908 119.600 -0.305 0.000 1.956 269 M HA 0.451 4.931 4.480 -0.001 0.000 0.256 269 M C -0.682 175.599 176.300 -0.032 0.000 0.869 269 M CA -0.511 54.677 55.300 -0.186 0.000 0.886 269 M CB 1.941 34.387 32.600 -0.257 0.000 1.739 269 M HN 0.123 nan 8.290 nan 0.000 0.381 270 E N 0.832 121.023 120.200 -0.014 0.000 2.398 270 E HA 0.221 4.570 4.350 -0.001 0.000 0.263 270 E C 0.134 176.748 176.600 0.023 0.000 1.046 270 E CA 0.460 56.879 56.400 0.030 0.000 0.908 270 E CB 0.993 30.699 29.700 0.010 0.000 0.963 270 E HN 0.429 nan 8.360 nan 0.000 0.431 271 S N 2.303 118.023 115.700 0.033 0.000 2.977 271 S HA 0.381 4.851 4.470 -0.001 0.000 0.250 271 S C -0.668 173.915 174.600 -0.029 0.000 1.005 271 S CA 0.132 58.333 58.200 0.001 0.000 1.081 271 S CB -0.317 62.892 63.200 0.015 0.000 1.018 271 S HN 0.722 nan 8.310 nan 0.000 0.539 272 A N 0.947 123.746 122.820 -0.035 0.000 2.602 272 A HA 0.369 4.689 4.320 -0.001 0.000 0.256 272 A C 0.735 178.241 177.584 -0.131 0.000 0.956 272 A CA 1.118 53.106 52.037 -0.081 0.000 0.878 272 A CB -0.570 18.384 19.000 -0.078 0.000 0.834 272 A HN 0.792 nan 8.150 nan 0.000 0.473 273 G N 1.499 110.184 108.800 -0.192 0.000 2.682 273 G HA2 0.593 4.552 3.960 -0.001 0.000 0.300 273 G HA3 0.593 4.552 3.960 -0.001 0.000 0.300 273 G C 0.397 175.171 174.900 -0.210 0.000 1.391 273 G CA -0.079 44.920 45.100 -0.168 0.000 0.990 273 G HN 0.974 nan 8.290 nan 0.000 0.501 274 I N 0.927 121.365 120.570 -0.220 0.000 4.810 274 I HA -0.399 3.771 4.170 -0.001 0.000 0.042 274 I C 2.450 178.513 176.117 -0.090 0.000 0.632 274 I CA 2.731 63.878 61.300 -0.255 0.000 0.518 274 I CB -1.774 35.817 38.000 -0.681 0.000 0.518 274 I HN 0.898 nan 8.210 nan 0.000 0.154 275 H N 1.756 120.741 119.070 -0.142 0.000 2.293 275 H HA -0.060 4.496 4.556 -0.001 0.000 0.300 275 H C 1.855 177.224 175.328 0.069 0.000 1.082 275 H CA 2.038 58.098 56.048 0.020 0.000 1.308 275 H CB -0.818 29.011 29.762 0.112 0.000 1.375 275 H HN 0.564 nan 8.280 nan 0.000 0.495 276 E N 0.518 120.580 120.200 -0.230 0.000 2.077 276 E HA -0.099 4.251 4.350 -0.001 0.000 0.193 276 E C 2.440 179.059 176.600 0.032 0.000 0.989 276 E CA 1.703 58.066 56.400 -0.061 0.000 0.800 276 E CB -0.520 29.092 29.700 -0.146 0.000 0.746 276 E HN 0.459 nan 8.360 nan 0.000 0.452 277 T N -0.244 114.284 114.554 -0.044 0.000 2.746 277 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 277 T C 1.910 176.608 174.700 -0.003 0.000 1.039 277 T CA 1.739 63.818 62.100 -0.035 0.000 1.142 277 T CB -0.410 68.412 68.868 -0.076 0.000 0.866 277 T HN 0.206 nan 8.240 nan 0.000 0.444 278 T N 0.754 115.322 114.554 0.025 0.000 2.684 278 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 278 T C 1.569 176.316 174.700 0.079 0.000 1.036 278 T CA 1.429 63.551 62.100 0.038 0.000 1.148 278 T CB -0.504 68.400 68.868 0.060 0.000 0.863 278 T HN 0.450 nan 8.240 nan 0.000 0.436 279 Y N 2.596 122.912 120.300 0.027 0.000 2.114 279 Y HA -0.192 4.357 4.550 -0.001 0.000 0.282 279 Y C 1.945 177.864 175.900 0.032 0.000 1.165 279 Y CA 1.566 59.710 58.100 0.073 0.000 1.148 279 Y CB -0.858 37.657 38.460 0.091 0.000 0.972 279 Y HN 0.358 nan 8.280 nan 0.000 0.504 280 N N -1.212 117.438 118.700 -0.083 0.000 2.457 280 N HA -0.116 4.624 4.740 -0.001 0.000 0.180 280 N C 1.973 177.411 175.510 -0.120 0.000 1.050 280 N CA 0.653 53.599 53.050 -0.173 0.000 0.906 280 N CB -0.142 38.290 38.487 -0.092 0.000 0.968 280 N HN 0.224 nan 8.380 nan 0.000 0.445 281 S N 1.399 117.047 115.700 -0.086 0.000 2.345 281 S HA 0.020 4.489 4.470 -0.001 0.000 0.220 281 S C 1.880 176.409 174.600 -0.118 0.000 1.031 281 S CA 0.702 58.849 58.200 -0.089 0.000 0.996 281 S CB -0.109 63.044 63.200 -0.077 0.000 0.882 281 S HN 0.183 nan 8.310 nan 0.000 0.445 282 I N 1.022 121.497 120.570 -0.159 0.000 2.286 282 I HA -0.162 4.007 4.170 -0.001 0.000 0.248 282 I C 2.510 178.543 176.117 -0.141 0.000 1.115 282 I CA 1.192 62.364 61.300 -0.213 0.000 1.392 282 I CB -0.343 37.383 38.000 -0.457 0.000 1.065 282 I HN 0.367 nan 8.210 nan 0.000 0.418 283 M N 1.151 120.659 119.600 -0.153 0.000 2.279 283 M HA -0.167 4.313 4.480 -0.001 0.000 0.264 283 M C 1.745 177.994 176.300 -0.085 0.000 1.062 283 M CA 1.785 56.999 55.300 -0.143 0.000 1.099 283 M CB -0.440 31.976 32.600 -0.307 0.000 1.394 283 M HN -0.148 nan 8.290 nan 0.000 0.426 284 K N -0.833 119.528 120.400 -0.065 0.000 2.555 284 K HA 0.067 4.387 4.320 -0.001 0.000 0.193 284 K C -0.314 176.330 176.600 0.074 0.000 1.032 284 K CA -0.025 56.263 56.287 0.002 0.000 1.004 284 K CB -0.357 32.156 32.500 0.022 0.000 0.804 284 K HN 0.343 nan 8.250 nan 0.000 0.496 285 C N 0.901 120.218 119.300 0.029 0.000 2.486 285 C HA 0.293 4.753 4.460 -0.001 0.000 0.348 285 C C -0.111 174.892 174.990 0.022 0.000 1.203 285 C CA -1.739 57.313 59.018 0.057 0.000 1.911 285 C CB 1.251 28.994 27.740 0.005 0.000 2.340 285 C HN 0.531 nan 8.230 nan 0.000 0.511 286 D N 0.605 121.017 120.400 0.019 0.000 2.358 286 D HA 0.120 4.760 4.640 -0.001 0.000 0.244 286 D C 0.862 177.168 176.300 0.011 0.000 1.163 286 D CA -0.229 53.775 54.000 0.005 0.000 0.945 286 D CB 0.723 41.519 40.800 -0.007 0.000 1.152 286 D HN 0.583 nan 8.370 nan 0.000 0.451 287 I N 0.678 121.260 120.570 0.019 0.000 2.454 287 I HA -0.237 3.932 4.170 -0.001 0.000 0.254 287 I C 1.226 177.364 176.117 0.036 0.000 1.156 287 I CA 1.050 62.375 61.300 0.042 0.000 1.433 287 I CB -0.358 37.667 38.000 0.042 0.000 1.082 287 I HN 0.351 nan 8.210 nan 0.000 0.432 288 D N 1.316 121.717 120.400 0.001 0.000 2.194 288 D HA -0.054 4.585 4.640 -0.001 0.000 0.204 288 D C 1.969 178.247 176.300 -0.037 0.000 0.964 288 D CA 0.824 54.815 54.000 -0.015 0.000 0.846 288 D CB -0.018 40.757 40.800 -0.041 0.000 0.962 288 D HN 0.489 nan 8.370 nan 0.000 0.490 289 I N -2.131 118.396 120.570 -0.071 0.000 3.749 289 I HA 0.194 4.363 4.170 -0.001 0.000 0.314 289 I C 1.424 177.571 176.117 0.050 0.000 1.267 289 I CA 0.123 61.388 61.300 -0.058 0.000 1.169 289 I CB 0.118 38.028 38.000 -0.151 0.000 1.009 289 I HN -0.137 nan 8.210 nan 0.000 0.444 290 R N 2.409 122.952 120.500 0.073 0.000 2.100 290 R HA -0.016 4.324 4.340 -0.001 0.000 0.220 290 R C 2.155 178.591 176.300 0.227 0.000 1.091 290 R CA 1.293 57.466 56.100 0.122 0.000 0.986 290 R CB -0.149 30.263 30.300 0.186 0.000 0.888 290 R HN 0.513 nan 8.270 nan 0.000 0.444 291 K N 1.231 121.757 120.400 0.210 0.000 2.077 291 K HA -0.216 4.104 4.320 -0.001 0.000 0.213 291 K C 1.045 177.756 176.600 0.186 0.000 1.051 291 K CA 2.473 58.881 56.287 0.203 0.000 0.929 291 K CB -0.434 32.147 32.500 0.134 0.000 0.715 291 K HN 0.189 nan 8.250 nan 0.000 0.451 292 D N 0.577 121.074 120.400 0.161 0.000 2.194 292 D HA -0.064 4.576 4.640 -0.001 0.000 0.204 292 D C 1.714 178.073 176.300 0.099 0.000 0.964 292 D CA 0.529 54.613 54.000 0.140 0.000 0.846 292 D CB -0.027 40.889 40.800 0.192 0.000 0.962 292 D HN -0.008 nan 8.370 nan 0.000 0.490 293 L N -0.040 121.225 121.223 0.069 0.000 2.027 293 L HA -0.113 4.227 4.340 -0.001 0.000 0.206 293 L C 1.907 178.746 176.870 -0.051 0.000 1.074 293 L CA 1.464 56.285 54.840 -0.032 0.000 0.745 293 L CB -1.030 40.955 42.059 -0.123 0.000 0.898 293 L HN 0.080 nan 8.230 nan 0.000 0.433 294 Y N -0.064 120.271 120.300 0.059 0.000 2.036 294 Y HA -0.237 4.313 4.550 -0.001 0.000 0.273 294 Y C 2.522 178.453 175.900 0.051 0.000 1.135 294 Y CA 1.639 59.775 58.100 0.059 0.000 1.106 294 Y CB -1.081 37.417 38.460 0.064 0.000 0.976 294 Y HN 0.137 nan 8.280 nan 0.000 0.483 295 A N -0.238 122.715 122.820 0.221 0.000 2.186 295 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 295 A C 0.803 178.441 177.584 0.090 0.000 1.159 295 A CA 1.463 53.579 52.037 0.132 0.000 0.680 295 A CB -0.658 18.404 19.000 0.103 0.000 0.787 295 A HN 0.514 nan 8.150 nan 0.000 0.467 296 N N 0.484 119.230 118.700 0.076 0.000 2.818 296 N HA 0.097 4.837 4.740 -0.001 0.000 0.301 296 N C -1.125 174.402 175.510 0.029 0.000 1.821 296 N CA -0.137 52.939 53.050 0.044 0.000 0.930 296 N CB 0.203 38.707 38.487 0.029 0.000 1.263 296 N HN 0.508 nan 8.380 nan 0.000 0.487 297 N N 0.548 119.274 118.700 0.044 0.000 2.426 297 N HA 0.248 4.987 4.740 -0.001 0.000 0.257 297 N C -0.760 174.770 175.510 0.033 0.000 1.002 297 N CA -0.408 52.662 53.050 0.033 0.000 0.942 297 N CB 0.993 39.518 38.487 0.063 0.000 1.112 297 N HN -0.110 nan 8.380 nan 0.000 0.499 298 V N 3.809 123.735 119.914 0.020 0.000 2.713 298 V HA 0.442 4.561 4.120 -0.001 0.000 0.307 298 V C 0.249 176.356 176.094 0.022 0.000 1.052 298 V CA -0.686 61.627 62.300 0.021 0.000 0.967 298 V CB 1.753 33.585 31.823 0.015 0.000 1.019 298 V HN 0.674 nan 8.190 nan 0.000 0.459 299 M N 3.400 123.014 119.600 0.024 0.000 2.436 299 M HA 0.651 5.131 4.480 -0.001 0.000 0.331 299 M C -0.360 175.948 176.300 0.014 0.000 1.135 299 M CA -0.210 55.103 55.300 0.021 0.000 0.987 299 M CB 2.068 34.685 32.600 0.030 0.000 1.687 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 1.036 116.742 115.700 0.010 0.000 2.579 300 S HA 0.998 5.467 4.470 -0.001 0.000 0.272 300 S C -0.485 174.113 174.600 -0.004 0.000 1.141 300 S CA -0.237 57.966 58.200 0.005 0.000 0.843 300 S CB 2.196 65.407 63.200 0.018 0.000 1.122 300 S HN 1.357 nan 8.310 nan 0.000 0.468 301 G N -0.132 108.654 108.800 -0.023 0.000 2.617 301 G HA2 0.380 4.339 3.960 -0.001 0.000 0.686 301 G HA3 0.380 4.339 3.960 -0.001 0.000 0.686 301 G C 0.599 175.445 174.900 -0.090 0.000 1.214 301 G CA -0.109 44.968 45.100 -0.039 0.000 0.796 301 G HN 1.709 nan 8.290 nan 0.000 0.654 302 G N -0.865 107.866 108.800 -0.116 0.000 2.448 302 G HA2 0.133 4.093 3.960 -0.001 0.000 0.219 302 G HA3 0.133 4.093 3.960 -0.001 0.000 0.219 302 G C 1.317 176.067 174.900 -0.249 0.000 1.127 302 G CA 2.071 47.061 45.100 -0.183 0.000 0.766 302 G HN 1.302 nan 8.290 nan 0.000 0.552 303 T N 0.483 114.927 114.554 -0.183 0.000 3.223 303 T HA 0.160 4.510 4.350 -0.001 0.000 0.259 303 T C 2.037 176.711 174.700 -0.044 0.000 1.015 303 T CA 0.710 62.689 62.100 -0.201 0.000 0.908 303 T CB 0.154 68.987 68.868 -0.058 0.000 1.054 303 T HN 0.437 nan 8.240 nan 0.000 0.567 304 T N -1.224 113.297 114.554 -0.055 0.000 3.107 304 T HA 0.261 4.611 4.350 -0.001 0.000 0.249 304 T C 1.476 176.171 174.700 -0.008 0.000 1.096 304 T CA -0.003 62.100 62.100 0.005 0.000 1.012 304 T CB -0.291 68.579 68.868 0.003 0.000 0.977 304 T HN 0.279 nan 8.240 nan 0.000 0.527 305 M N 0.039 119.573 119.600 -0.108 0.000 2.371 305 M HA 0.302 4.782 4.480 -0.001 0.000 0.246 305 M C -0.661 175.600 176.300 -0.065 0.000 1.103 305 M CA -0.289 54.941 55.300 -0.117 0.000 1.010 305 M CB 0.194 32.684 32.600 -0.185 0.000 1.457 305 M HN 0.190 nan 8.290 nan 0.000 0.486 306 Y N 1.919 122.192 120.300 -0.045 0.000 2.569 306 Y HA 0.120 4.670 4.550 -0.001 0.000 0.332 306 Y C -1.980 173.830 175.900 -0.150 0.000 1.120 306 Y CA -2.251 55.804 58.100 -0.074 0.000 1.416 306 Y CB -0.702 37.749 38.460 -0.014 0.000 1.210 306 Y HN -0.000 nan 8.280 nan 0.000 0.528 307 P HA 0.045 nan 4.420 nan 0.000 0.257 307 P C 0.787 177.881 177.300 -0.344 0.000 1.189 307 P CA 1.556 64.424 63.100 -0.387 0.000 0.780 307 P CB 0.279 31.473 31.700 -0.845 0.000 0.772 308 G N 3.466 112.188 108.800 -0.130 0.000 2.480 308 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.193 308 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.193 308 G C 0.897 175.787 174.900 -0.016 0.000 1.004 308 G CA 0.101 45.173 45.100 -0.048 0.000 0.696 308 G HN 0.533 nan 8.290 nan 0.000 0.478 309 I N 1.578 122.173 120.570 0.042 0.000 2.423 309 I HA 0.074 4.244 4.170 -0.001 0.000 0.254 309 I C 2.752 178.957 176.117 0.146 0.000 1.151 309 I CA 2.232 63.620 61.300 0.147 0.000 1.421 309 I CB -0.027 38.119 38.000 0.244 0.000 1.079 309 I HN 0.363 nan 8.210 nan 0.000 0.431 310 A N 0.631 123.499 122.820 0.079 0.000 1.854 310 A HA -0.188 4.131 4.320 -0.001 0.000 0.214 310 A C 1.921 179.539 177.584 0.058 0.000 1.192 310 A CA 1.781 53.862 52.037 0.073 0.000 0.611 310 A CB -0.652 18.373 19.000 0.042 0.000 0.832 310 A HN 0.492 nan 8.150 nan 0.000 0.442 311 D N -0.233 120.181 120.400 0.024 0.000 2.084 311 D HA -0.182 4.457 4.640 -0.001 0.000 0.194 311 D C 2.039 178.330 176.300 -0.016 0.000 0.990 311 D CA 1.657 55.660 54.000 0.004 0.000 0.826 311 D CB -0.497 40.296 40.800 -0.011 0.000 0.971 311 D HN 0.343 nan 8.370 nan 0.000 0.453 312 R N 0.525 120.987 120.500 -0.064 0.000 2.091 312 R HA -0.107 4.233 4.340 -0.001 0.000 0.238 312 R C 2.176 178.424 176.300 -0.087 0.000 1.136 312 R CA 1.052 57.037 56.100 -0.191 0.000 0.959 312 R CB -0.702 29.343 30.300 -0.425 0.000 0.856 312 R HN 0.052 nan 8.270 nan 0.000 0.437 313 M N 0.442 120.140 119.600 0.164 0.000 2.082 313 M HA -0.211 4.268 4.480 -0.001 0.000 0.258 313 M C 2.157 178.548 176.300 0.152 0.000 1.071 313 M CA 2.156 57.636 55.300 0.300 0.000 1.103 313 M CB -1.075 31.691 32.600 0.276 0.000 1.307 313 M HN 0.266 nan 8.290 nan 0.000 0.409 314 Q N 1.099 120.957 119.800 0.097 0.000 2.133 314 Q HA -0.232 4.107 4.340 -0.001 0.000 0.208 314 Q C 1.761 177.788 176.000 0.044 0.000 0.991 314 Q CA 2.915 58.758 55.803 0.067 0.000 0.867 314 Q CB -0.424 28.342 28.738 0.046 0.000 0.911 314 Q HN 0.678 nan 8.270 nan 0.000 0.417 315 K N -1.076 119.335 120.400 0.017 0.000 2.025 315 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 315 K C 2.035 178.638 176.600 0.005 0.000 1.049 315 K CA 1.479 57.765 56.287 -0.002 0.000 0.933 315 K CB -0.335 32.147 32.500 -0.030 0.000 0.714 315 K HN 0.065 nan 8.250 nan 0.000 0.438 316 E N 1.330 121.538 120.200 0.013 0.000 2.072 316 E HA -0.091 4.258 4.350 -0.001 0.000 0.190 316 E C 2.012 178.659 176.600 0.079 0.000 0.982 316 E CA 1.502 57.907 56.400 0.008 0.000 0.803 316 E CB -0.186 29.472 29.700 -0.070 0.000 0.755 316 E HN 0.573 nan 8.360 nan 0.000 0.453 317 I N -1.852 118.792 120.570 0.123 0.000 2.202 317 I HA -0.191 3.979 4.170 -0.001 0.000 0.242 317 I C 1.958 178.114 176.117 0.065 0.000 1.091 317 I CA 1.558 62.943 61.300 0.140 0.000 1.368 317 I CB -1.015 37.097 38.000 0.187 0.000 1.058 317 I HN -0.100 nan 8.210 nan 0.000 0.410 318 T N 1.666 116.247 114.554 0.044 0.000 2.759 318 T HA -0.127 4.223 4.350 -0.001 0.000 0.269 318 T C 2.145 176.816 174.700 -0.050 0.000 1.042 318 T CA 1.669 63.763 62.100 -0.010 0.000 1.140 318 T CB -0.489 68.377 68.868 -0.004 0.000 0.864 318 T HN 0.594 nan 8.240 nan 0.000 0.455 319 A N 0.901 123.699 122.820 -0.036 0.000 2.024 319 A HA 0.016 4.335 4.320 -0.001 0.000 0.220 319 A C 2.206 179.722 177.584 -0.113 0.000 1.164 319 A CA 1.167 53.172 52.037 -0.054 0.000 0.643 319 A CB -0.660 18.325 19.000 -0.025 0.000 0.806 319 A HN 0.528 nan 8.150 nan 0.000 0.451 320 L N -1.332 119.781 121.223 -0.185 0.000 2.298 320 L HA 0.199 4.539 4.340 -0.001 0.000 0.209 320 L C 1.496 178.024 176.870 -0.569 0.000 1.084 320 L CA 0.196 54.760 54.840 -0.459 0.000 0.816 320 L CB -0.351 41.343 42.059 -0.609 0.000 0.967 320 L HN 0.324 nan 8.230 nan 0.000 0.460 321 A N 1.794 124.444 122.820 -0.283 0.000 2.450 321 A HA 0.330 4.650 4.320 -0.001 0.000 0.255 321 A C -2.061 175.443 177.584 -0.133 0.000 1.096 321 A CA -1.138 50.809 52.037 -0.150 0.000 0.778 321 A CB -0.629 18.254 19.000 -0.196 0.000 1.031 321 A HN -0.001 nan 8.150 nan 0.000 0.494 322 P HA -0.032 nan 4.420 nan 0.000 0.261 322 P C 0.848 178.091 177.300 -0.095 0.000 1.183 322 P CA 0.341 63.420 63.100 -0.035 0.000 0.761 322 P CB 0.944 32.662 31.700 0.031 0.000 0.785 323 S N 2.831 118.493 115.700 -0.063 0.000 2.387 323 S HA -0.161 4.309 4.470 -0.001 0.000 0.230 323 S C 1.768 176.326 174.600 -0.069 0.000 1.035 323 S CA 2.189 60.350 58.200 -0.065 0.000 1.014 323 S CB -0.789 62.387 63.200 -0.039 0.000 0.836 323 S HN 0.725 nan 8.310 nan 0.000 0.466 324 T N -0.039 114.480 114.554 -0.059 0.000 2.881 324 T HA 0.052 4.401 4.350 -0.001 0.000 0.270 324 T C 0.889 175.549 174.700 -0.065 0.000 1.068 324 T CA 0.409 62.481 62.100 -0.046 0.000 1.131 324 T CB -0.358 68.495 68.868 -0.025 0.000 0.871 324 T HN 0.175 nan 8.240 nan 0.000 0.479 325 M N 2.318 121.838 119.600 -0.132 0.000 2.269 325 M HA 0.235 4.714 4.480 -0.001 0.000 0.350 325 M C 0.420 176.644 176.300 -0.125 0.000 1.429 325 M CA -0.015 55.174 55.300 -0.186 0.000 1.063 325 M CB 0.054 32.335 32.600 -0.531 0.000 1.841 325 M HN 0.040 nan 8.290 nan 0.000 0.455 326 K N 5.385 125.764 120.400 -0.035 0.000 2.262 326 K HA 0.518 4.837 4.320 -0.001 0.000 0.282 326 K C -0.807 175.827 176.600 0.056 0.000 1.066 326 K CA -0.179 56.112 56.287 0.006 0.000 0.901 326 K CB 0.221 32.737 32.500 0.026 0.000 1.089 326 K HN 0.641 nan 8.250 nan 0.000 0.476 327 I N 2.681 123.282 120.570 0.050 0.000 2.693 327 I HA 0.452 4.621 4.170 -0.001 0.000 0.303 327 I C -0.058 176.107 176.117 0.081 0.000 1.025 327 I CA -0.888 60.481 61.300 0.115 0.000 1.086 327 I CB 1.946 40.028 38.000 0.136 0.000 1.268 327 I HN 0.293 nan 8.210 nan 0.000 0.440 328 K N 5.289 125.743 120.400 0.090 0.000 2.587 328 K HA 0.328 4.648 4.320 -0.001 0.000 0.256 328 K C -1.477 175.163 176.600 0.067 0.000 0.974 328 K CA -0.624 55.702 56.287 0.065 0.000 0.855 328 K CB 1.830 34.360 32.500 0.050 0.000 1.292 328 K HN 0.422 nan 8.250 nan 0.000 0.444 329 I N 4.856 125.464 120.570 0.063 0.000 2.813 329 I HA 0.090 4.259 4.170 -0.001 0.000 0.287 329 I C 0.549 176.693 176.117 0.045 0.000 1.196 329 I CA 0.114 61.450 61.300 0.061 0.000 1.421 329 I CB 0.325 38.364 38.000 0.065 0.000 1.365 329 I HN 0.525 nan 8.210 nan 0.000 0.591 330 I N 5.120 125.714 120.570 0.040 0.000 2.355 330 I HA 0.377 4.547 4.170 -0.001 0.000 0.288 330 I C 0.076 176.209 176.117 0.027 0.000 0.999 330 I CA -0.446 60.871 61.300 0.029 0.000 1.163 330 I CB 1.577 39.591 38.000 0.024 0.000 1.316 330 I HN 0.609 nan 8.210 nan 0.000 0.454 331 A N 7.986 130.820 122.820 0.023 0.000 2.508 331 A HA 0.689 5.009 4.320 -0.001 0.000 0.336 331 A C -2.515 175.076 177.584 0.012 0.000 1.360 331 A CA -1.429 50.620 52.037 0.020 0.000 0.841 331 A CB -0.184 18.829 19.000 0.021 0.000 1.136 331 A HN 0.387 nan 8.150 nan 0.000 0.489 332 P HA 0.126 nan 4.420 nan 0.000 0.268 332 P C -1.635 175.668 177.300 0.006 0.000 1.205 332 P CA -0.949 62.157 63.100 0.010 0.000 0.771 332 P CB 0.726 32.435 31.700 0.015 0.000 0.858 333 P HA -0.182 nan 4.420 nan 0.000 0.215 333 P C 0.567 177.871 177.300 0.007 0.000 1.153 333 P CA 1.692 64.796 63.100 0.006 0.000 0.853 333 P CB 0.077 31.786 31.700 0.014 0.000 0.788 334 E N 0.362 120.579 120.200 0.028 0.000 2.445 334 E HA -0.058 4.292 4.350 -0.001 0.000 0.189 334 E C 1.493 178.108 176.600 0.025 0.000 1.069 334 E CA -0.037 56.393 56.400 0.050 0.000 0.871 334 E CB -1.265 28.503 29.700 0.115 0.000 0.991 334 E HN 0.396 nan 8.360 nan 0.000 0.481 335 R N 2.201 122.699 120.500 -0.004 0.000 2.425 335 R HA -0.111 4.229 4.340 -0.001 0.000 0.206 335 R C 0.983 177.252 176.300 -0.052 0.000 1.117 335 R CA 1.068 57.161 56.100 -0.011 0.000 1.098 335 R CB -0.547 29.747 30.300 -0.010 0.000 0.843 335 R HN 0.334 nan 8.270 nan 0.000 0.480 336 K N -1.627 118.693 120.400 -0.134 0.000 2.358 336 K HA 0.046 4.366 4.320 -0.001 0.000 0.200 336 K C 0.055 176.532 176.600 -0.204 0.000 1.030 336 K CA -0.105 56.046 56.287 -0.227 0.000 1.097 336 K CB 0.349 32.617 32.500 -0.386 0.000 0.862 336 K HN 0.129 nan 8.250 nan 0.000 0.534 337 Y N 1.179 121.498 120.300 0.031 0.000 2.563 337 Y HA 0.154 4.703 4.550 -0.001 0.000 0.250 337 Y C 1.853 177.831 175.900 0.131 0.000 1.126 337 Y CA -0.573 57.568 58.100 0.067 0.000 1.231 337 Y CB 0.954 39.449 38.460 0.058 0.000 1.288 337 Y HN 0.184 nan 8.280 nan 0.000 0.537 338 S N -1.328 114.511 115.700 0.232 0.000 2.447 338 S HA -0.113 4.357 4.470 -0.001 0.000 0.233 338 S C 1.817 176.519 174.600 0.170 0.000 1.006 338 S CA 1.138 59.446 58.200 0.180 0.000 0.957 338 S CB -0.941 62.323 63.200 0.107 0.000 0.773 338 S HN 0.131 nan 8.310 nan 0.000 0.507 339 V N -0.164 119.857 119.914 0.179 0.000 2.343 339 V HA -0.133 3.987 4.120 -0.001 0.000 0.247 339 V C 2.118 178.323 176.094 0.184 0.000 1.051 339 V CA 1.866 64.259 62.300 0.155 0.000 1.036 339 V CB -1.056 30.852 31.823 0.142 0.000 0.654 339 V HN 0.760 nan 8.190 nan 0.000 0.451 340 W N 0.349 121.694 121.300 0.075 0.000 2.494 340 W HA 0.048 4.707 4.660 -0.000 0.000 0.286 340 W C 2.171 178.717 176.519 0.045 0.000 1.218 340 W CA 0.955 58.330 57.345 0.050 0.000 1.313 340 W CB -0.047 29.427 29.460 0.024 0.000 1.105 340 W HN 0.145 nan 8.180 nan 0.000 0.561 341 I N 0.567 121.298 120.570 0.269 0.000 2.286 341 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 341 I C 2.604 178.713 176.117 -0.012 0.000 1.115 341 I CA 1.523 62.894 61.300 0.120 0.000 1.392 341 I CB -1.255 36.853 38.000 0.179 0.000 1.065 341 I HN 0.150 nan 8.210 nan 0.000 0.418 342 G N 0.770 109.600 108.800 0.051 0.000 2.433 342 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.216 342 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.216 342 G C 1.713 176.623 174.900 0.016 0.000 1.186 342 G CA 0.882 46.065 45.100 0.139 0.000 0.779 342 G HN 0.477 nan 8.290 nan 0.000 0.543 343 G N 0.502 109.227 108.800 -0.126 0.000 2.586 343 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.218 343 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.218 343 G C 2.107 176.757 174.900 -0.417 0.000 1.216 343 G CA 1.908 46.848 45.100 -0.265 0.000 0.786 343 G HN 0.521 nan 8.290 nan 0.000 0.583 344 S N 0.257 115.543 115.700 -0.691 0.000 2.372 344 S HA -0.140 4.329 4.470 -0.001 0.000 0.227 344 S C 2.447 176.842 174.600 -0.342 0.000 1.044 344 S CA 1.555 59.368 58.200 -0.646 0.000 1.050 344 S CB -0.336 62.273 63.200 -0.986 0.000 0.901 344 S HN 0.373 nan 8.310 nan 0.000 0.447 345 I N 0.665 121.086 120.570 -0.249 0.000 2.286 345 I HA -0.140 4.030 4.170 -0.001 0.000 0.248 345 I C 2.296 178.298 176.117 -0.192 0.000 1.115 345 I CA 0.799 62.008 61.300 -0.153 0.000 1.392 345 I CB -0.312 37.631 38.000 -0.094 0.000 1.065 345 I HN 0.320 nan 8.210 nan 0.000 0.418 346 L N 0.912 121.978 121.223 -0.261 0.000 2.093 346 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 346 L C 2.490 178.698 176.870 -1.104 0.000 1.085 346 L CA 1.951 56.441 54.840 -0.584 0.000 0.755 346 L CB -0.600 41.085 42.059 -0.624 0.000 0.904 346 L HN 0.175 nan 8.230 nan 0.000 0.435 347 A N -1.845 120.515 122.820 -0.767 0.000 1.840 347 A HA -0.058 4.262 4.320 -0.001 0.000 0.214 347 A C 1.878 179.282 177.584 -0.299 0.000 1.198 347 A CA 1.264 52.946 52.037 -0.591 0.000 0.608 347 A CB -0.856 18.058 19.000 -0.143 0.000 0.839 347 A HN 0.345 nan 8.150 nan 0.000 0.443 348 S N -0.061 115.533 115.700 -0.177 0.000 4.085 348 S HA 0.392 4.861 4.470 -0.001 0.000 0.189 348 S C -0.659 173.882 174.600 -0.099 0.000 1.392 348 S CA 0.053 58.205 58.200 -0.081 0.000 0.972 348 S CB -1.044 62.133 63.200 -0.038 0.000 1.482 348 S HN 0.354 nan 8.310 nan 0.000 0.446 349 L N 1.264 122.411 121.223 -0.127 0.000 2.441 349 L HA 0.405 4.745 4.340 -0.001 0.000 0.270 349 L C 0.971 177.816 176.870 -0.042 0.000 0.973 349 L CA 0.054 54.831 54.840 -0.105 0.000 0.842 349 L CB 1.245 43.190 42.059 -0.191 0.000 1.239 349 L HN 0.194 nan 8.230 nan 0.000 0.406 350 S N 1.009 116.697 115.700 -0.019 0.000 2.409 350 S HA -0.246 4.224 4.470 -0.001 0.000 0.237 350 S C 1.408 176.010 174.600 0.003 0.000 1.060 350 S CA 2.345 60.544 58.200 -0.002 0.000 1.052 350 S CB -0.510 62.687 63.200 -0.004 0.000 0.871 350 S HN 0.881 nan 8.310 nan 0.000 0.465 351 T N 0.841 115.398 114.554 0.006 0.000 2.985 351 T HA 0.110 4.460 4.350 -0.001 0.000 0.266 351 T C 1.277 175.963 174.700 -0.024 0.000 1.076 351 T CA 0.421 62.520 62.100 -0.002 0.000 1.135 351 T CB -0.350 68.522 68.868 0.005 0.000 0.890 351 T HN 0.353 nan 8.240 nan 0.000 0.480 352 F N 2.294 122.096 119.950 -0.245 0.000 2.494 352 F HA -0.024 4.503 4.527 -0.001 0.000 0.298 352 F C 2.357 177.846 175.800 -0.518 0.000 1.106 352 F CA 0.412 58.154 58.000 -0.429 0.000 1.452 352 F CB -0.293 38.369 39.000 -0.563 0.000 1.085 352 F HN 0.034 nan 8.300 nan 0.000 0.569 353 Q N 0.311 119.968 119.800 -0.238 0.000 2.181 353 Q HA -0.227 4.113 4.340 -0.001 0.000 0.205 353 Q C 1.863 177.769 176.000 -0.158 0.000 0.980 353 Q CA 1.744 57.454 55.803 -0.154 0.000 0.862 353 Q CB -0.367 28.378 28.738 0.011 0.000 0.905 353 Q HN 0.350 nan 8.270 nan 0.000 0.429 354 Q N -1.145 118.541 119.800 -0.190 0.000 2.297 354 Q HA 0.002 4.342 4.340 -0.001 0.000 0.204 354 Q C 1.246 177.115 176.000 -0.217 0.000 0.962 354 Q CA 0.825 56.541 55.803 -0.145 0.000 0.879 354 Q CB 0.034 28.705 28.738 -0.112 0.000 0.947 354 Q HN 0.453 nan 8.270 nan 0.000 0.462 355 M N -1.675 117.630 119.600 -0.491 0.000 2.428 355 M HA 0.093 4.572 4.480 -0.001 0.000 0.239 355 M C -0.017 175.981 176.300 -0.504 0.000 1.121 355 M CA -0.254 54.681 55.300 -0.608 0.000 1.019 355 M CB -0.450 31.486 32.600 -1.107 0.000 1.485 355 M HN 0.127 nan 8.290 nan 0.000 0.484 356 W N 1.652 122.724 121.300 -0.380 0.000 2.193 356 W HA 0.092 4.752 4.660 -0.001 0.000 0.338 356 W C 0.311 176.830 176.519 -0.000 0.000 1.310 356 W CA -0.675 56.577 57.345 -0.155 0.000 1.243 356 W CB 0.619 30.039 29.460 -0.066 0.000 1.165 356 W HN -0.069 nan 8.180 nan 0.000 0.566 357 I N 3.953 124.802 120.570 0.465 0.000 2.301 357 I HA 0.111 4.281 4.170 -0.001 0.000 0.292 357 I C 0.691 177.018 176.117 0.350 0.000 1.046 357 I CA -0.268 61.240 61.300 0.348 0.000 1.282 357 I CB -0.335 37.892 38.000 0.378 0.000 1.409 357 I HN 0.331 nan 8.210 nan 0.000 0.484 358 T N 2.436 117.117 114.554 0.212 0.000 2.952 358 T HA 0.381 4.730 4.350 -0.001 0.000 0.286 358 T C 1.238 175.914 174.700 -0.040 0.000 1.024 358 T CA -0.758 61.427 62.100 0.142 0.000 1.029 358 T CB 1.846 70.759 68.868 0.075 0.000 1.094 358 T HN 0.545 nan 8.240 nan 0.000 0.515 359 K N 0.613 121.028 120.400 0.025 0.000 2.128 359 K HA -0.374 3.946 4.320 -0.001 0.000 0.220 359 K C 2.075 178.591 176.600 -0.140 0.000 1.049 359 K CA 2.512 58.748 56.287 -0.085 0.000 0.948 359 K CB -0.843 31.674 32.500 0.028 0.000 0.742 359 K HN 0.716 nan 8.250 nan 0.000 0.465 360 Q N 0.408 120.163 119.800 -0.074 0.000 2.061 360 Q HA -0.064 4.276 4.340 -0.001 0.000 0.195 360 Q C 2.054 178.007 176.000 -0.077 0.000 0.967 360 Q CA 1.134 56.902 55.803 -0.058 0.000 0.829 360 Q CB 0.082 28.803 28.738 -0.028 0.000 0.900 360 Q HN 0.572 nan 8.270 nan 0.000 0.450 361 E N -0.324 119.842 120.200 -0.057 0.000 2.160 361 E HA -0.230 4.120 4.350 -0.001 0.000 0.195 361 E C 1.645 178.188 176.600 -0.094 0.000 0.991 361 E CA 1.133 57.503 56.400 -0.049 0.000 0.810 361 E CB -0.167 29.535 29.700 0.004 0.000 0.742 361 E HN 0.375 nan 8.360 nan 0.000 0.466 362 Y N 1.932 122.064 120.300 -0.279 0.000 2.220 362 Y HA -0.175 4.375 4.550 -0.000 0.000 0.291 362 Y C 1.680 177.435 175.900 -0.242 0.000 1.129 362 Y CA 1.502 59.389 58.100 -0.355 0.000 1.161 362 Y CB 0.138 38.094 38.460 -0.839 0.000 0.997 362 Y HN -0.043 nan 8.280 nan 0.000 0.522 363 D N -0.192 120.061 120.400 -0.244 0.000 2.149 363 D HA -0.122 4.517 4.640 -0.001 0.000 0.201 363 D C 1.807 177.985 176.300 -0.204 0.000 0.972 363 D CA 1.328 55.203 54.000 -0.209 0.000 0.835 363 D CB -0.068 40.671 40.800 -0.101 0.000 0.966 363 D HN 0.555 nan 8.370 nan 0.000 0.476 364 E N 0.847 120.946 120.200 -0.168 0.000 2.004 364 E HA -0.004 4.345 4.350 -0.001 0.000 0.192 364 E C 1.961 178.467 176.600 -0.157 0.000 0.987 364 E CA 0.963 57.284 56.400 -0.132 0.000 0.822 364 E CB -0.016 29.630 29.700 -0.091 0.000 0.779 364 E HN 0.134 nan 8.360 nan 0.000 0.458 365 A N 0.557 123.281 122.820 -0.160 0.000 2.095 365 A HA 0.345 4.665 4.320 -0.001 0.000 0.212 365 A C 1.126 178.593 177.584 -0.195 0.000 1.162 365 A CA 0.907 52.860 52.037 -0.139 0.000 0.753 365 A CB -0.274 18.677 19.000 -0.083 0.000 0.840 365 A HN 0.383 nan 8.150 nan 0.000 0.468 366 G N -0.978 107.605 108.800 -0.361 0.000 2.741 366 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.222 366 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.222 366 G C -1.349 173.409 174.900 -0.237 0.000 1.364 366 G CA -0.205 44.568 45.100 -0.544 0.000 0.866 366 G HN 0.103 nan 8.290 nan 0.000 0.555 367 P HA -0.041 nan 4.420 nan 0.000 0.216 367 P C 2.099 179.478 177.300 0.132 0.000 1.150 367 P CA 2.149 65.370 63.100 0.201 0.000 0.843 367 P CB -0.032 31.770 31.700 0.171 0.000 0.787 368 S N -1.416 114.320 115.700 0.061 0.000 2.447 368 S HA -0.066 4.404 4.470 -0.001 0.000 0.233 368 S C 1.724 176.369 174.600 0.076 0.000 1.006 368 S CA 0.301 58.542 58.200 0.068 0.000 0.957 368 S CB -0.997 62.223 63.200 0.033 0.000 0.773 368 S HN 0.060 nan 8.310 nan 0.000 0.507 369 I N 1.124 121.727 120.570 0.056 0.000 2.454 369 I HA -0.122 4.048 4.170 -0.001 0.000 0.254 369 I C 1.524 177.695 176.117 0.090 0.000 1.156 369 I CA 0.968 62.298 61.300 0.050 0.000 1.433 369 I CB 0.012 38.030 38.000 0.030 0.000 1.082 369 I HN 0.122 nan 8.210 nan 0.000 0.432 370 V N 0.423 120.416 119.914 0.132 0.000 2.913 370 V HA -0.257 3.862 4.120 -0.001 0.000 0.260 370 V C 2.275 178.461 176.094 0.155 0.000 1.098 370 V CA 1.839 64.225 62.300 0.143 0.000 1.121 370 V CB -1.130 30.790 31.823 0.161 0.000 0.714 370 V HN 0.551 nan 8.190 nan 0.000 0.487 371 H N 0.971 120.069 119.070 0.047 0.000 2.329 371 H HA 0.016 4.572 4.556 -0.000 0.000 0.306 371 H C 2.379 177.727 175.328 0.033 0.000 1.062 371 H CA 1.846 57.920 56.048 0.044 0.000 1.364 371 H CB -0.109 29.675 29.762 0.037 0.000 1.409 371 H HN 0.229 nan 8.280 nan 0.000 0.519 372 R N 0.629 121.114 120.500 -0.025 0.000 2.193 372 R HA -0.077 4.262 4.340 -0.001 0.000 0.229 372 R C 1.091 177.368 176.300 -0.039 0.000 1.110 372 R CA 1.140 57.168 56.100 -0.121 0.000 0.988 372 R CB -0.015 30.235 30.300 -0.082 0.000 0.871 372 R HN 0.126 nan 8.270 nan 0.000 0.458 373 K N -0.568 119.851 120.400 0.031 0.000 2.827 373 K HA 0.045 4.364 4.320 -0.001 0.000 0.222 373 K C 0.080 176.742 176.600 0.102 0.000 1.114 373 K CA -0.216 56.104 56.287 0.056 0.000 1.206 373 K CB 0.113 32.656 32.500 0.071 0.000 1.035 373 K HN 0.224 nan 8.250 nan 0.000 0.464 374 C N -0.469 118.897 119.300 0.110 0.000 4.455 374 C HA 0.387 4.846 4.460 -0.001 0.000 0.479 374 C C -1.092 174.047 174.990 0.249 0.000 0.985 374 C CA -0.353 58.773 59.018 0.181 0.000 2.414 374 C CB 0.101 27.949 27.740 0.179 0.000 3.106 374 C HN 0.505 nan 8.230 nan 0.000 0.384 375 F N 0.000 119.955 119.950 0.008 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 375 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 375 F CB 0.000 39.077 39.000 0.128 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574