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 3b4y_1_A DATA FIRST_RESID 3 DATA SEQUENCE ELKLGYKASA EQFAPRELVE LAVAAEAHGX DSATVSDHFQ PWRHQGGHAP DATA SEQUENCE FSLSWXTAVG ERTNRLLLGT SVLTPTFRYN PAVIAQAFAT XGXLYPNRVF DATA SEQUENCE LGVGTGEALN EIATGYEGAW PEFKERFARL RESVGLXRQL WSGDRVDFDG DATA SEQUENCE DYYRLKGASI YDVPDGGVPV YIAAGGPAVA KYAGRAGDGF ICTSGKGEEL DATA SEQUENCE YTEKLXPAVR EGAAAADRSV DGIDKXIEIK ISYDPDPELA XNNTRFWAPL DATA SEQUENCE SLTAEQKHSI DDPIEXEKAA DALPIEQIAK RWIVASDPDE AVEKVGQYVT DATA SEQUENCE WGLNHLVFHA PGHDQRRFLE LFQSDLAPRL RR 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.584 176.600 -0.026 0.000 1.382 3 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 3 E CB 0.000 29.703 29.700 0.004 0.000 0.812 4 L N 3.206 124.422 121.223 -0.012 0.000 2.562 4 L HA 0.274 4.616 4.340 0.003 0.000 0.271 4 L C -0.909 175.936 176.870 -0.042 0.000 1.167 4 L CA 0.980 55.816 54.840 -0.008 0.000 0.917 4 L CB 0.089 42.162 42.059 0.022 0.000 1.187 4 L HN 0.010 nan 8.230 nan 0.000 0.482 5 K N 6.084 126.416 120.400 -0.113 0.000 2.316 5 K HA 0.569 4.891 4.320 0.003 0.000 0.251 5 K C -1.360 175.231 176.600 -0.016 0.000 0.934 5 K CA -0.785 55.388 56.287 -0.190 0.000 0.802 5 K CB 2.034 34.147 32.500 -0.645 0.000 1.171 5 K HN 0.493 nan 8.250 nan 0.000 0.426 6 L N 1.851 123.154 121.223 0.132 0.000 2.305 6 L HA 0.559 4.900 4.340 0.003 0.000 0.284 6 L C 0.335 177.395 176.870 0.317 0.000 1.013 6 L CA -0.730 54.322 54.840 0.354 0.000 0.819 6 L CB 1.753 44.106 42.059 0.490 0.000 1.227 6 L HN 0.755 nan 8.230 nan 0.000 0.417 7 G N 1.165 110.174 108.800 0.348 0.000 2.714 7 G HA2 0.521 4.482 3.960 0.003 0.000 0.292 7 G HA3 0.521 4.482 3.960 0.003 0.000 0.292 7 G C -2.342 172.738 174.900 0.300 0.000 1.308 7 G CA -0.391 44.889 45.100 0.300 0.000 0.964 7 G HN 0.359 nan 8.290 nan 0.000 0.484 8 Y N 0.344 120.719 120.300 0.124 0.000 2.364 8 Y HA 0.660 5.212 4.550 0.003 0.000 0.340 8 Y C -0.188 175.748 175.900 0.059 0.000 0.975 8 Y CA -1.359 56.808 58.100 0.111 0.000 1.089 8 Y CB 2.158 40.685 38.460 0.111 0.000 1.192 8 Y HN 0.415 nan 8.280 nan 0.000 0.454 9 K N 4.832 124.855 120.400 -0.629 0.000 2.262 9 K HA 0.680 5.002 4.320 0.003 0.000 0.282 9 K C -1.141 174.822 176.600 -1.062 0.000 1.066 9 K CA -0.196 55.678 56.287 -0.688 0.000 0.901 9 K CB 0.494 32.648 32.500 -0.578 0.000 1.089 9 K HN 0.694 nan 8.250 nan 0.000 0.476 10 A N 3.773 126.169 122.820 -0.707 0.000 2.302 10 A HA 0.316 4.637 4.320 0.003 0.000 0.295 10 A C -0.513 176.840 177.584 -0.386 0.000 1.235 10 A CA -0.461 51.295 52.037 -0.469 0.000 0.876 10 A CB 0.346 19.178 19.000 -0.279 0.000 1.133 10 A HN 0.685 nan 8.150 nan 0.000 0.533 11 S N 2.665 118.295 115.700 -0.116 0.000 2.642 11 S HA 0.346 4.818 4.470 0.003 0.000 0.309 11 S C 1.479 176.180 174.600 0.168 0.000 1.125 11 S CA 0.053 58.294 58.200 0.070 0.000 1.055 11 S CB 0.804 64.221 63.200 0.362 0.000 1.157 11 S HN 0.986 nan 8.310 nan 0.000 0.513 12 A N 3.294 126.122 122.820 0.014 0.000 1.978 12 A HA -0.154 4.168 4.320 0.003 0.000 0.220 12 A C 1.808 179.436 177.584 0.075 0.000 1.170 12 A CA 1.439 53.493 52.037 0.028 0.000 0.636 12 A CB -0.407 18.578 19.000 -0.025 0.000 0.810 12 A HN 0.671 nan 8.150 nan 0.000 0.448 13 E N -0.720 119.526 120.200 0.077 0.000 2.331 13 E HA -0.196 4.156 4.350 0.003 0.000 0.199 13 E C 1.896 178.566 176.600 0.116 0.000 1.008 13 E CA 1.441 57.872 56.400 0.051 0.000 0.843 13 E CB -0.125 29.620 29.700 0.075 0.000 0.761 13 E HN 0.856 nan 8.360 nan 0.000 0.507 14 Q N -1.095 118.681 119.800 -0.041 0.000 2.353 14 Q HA 0.167 4.509 4.340 0.003 0.000 0.240 14 Q C -0.613 174.893 176.000 -0.823 0.000 0.868 14 Q CA -0.016 55.405 55.803 -0.637 0.000 0.944 14 Q CB 0.619 28.679 28.738 -1.129 0.000 1.104 14 Q HN 0.126 nan 8.270 nan 0.000 0.531 15 F N 0.057 119.951 119.950 -0.092 0.000 2.563 15 F HA 0.653 5.182 4.527 0.003 0.000 0.316 15 F C 0.154 175.679 175.800 -0.459 0.000 1.076 15 F CA -1.192 56.607 58.000 -0.336 0.000 0.921 15 F CB 1.276 40.162 39.000 -0.189 0.000 1.209 15 F HN -0.073 nan 8.300 nan 0.000 0.462 16 A N 2.977 125.512 122.820 -0.475 0.000 2.346 16 A HA 0.456 4.778 4.320 0.003 0.000 0.252 16 A C -1.794 175.790 177.584 -0.000 0.000 1.089 16 A CA -1.083 50.801 52.037 -0.256 0.000 0.797 16 A CB -0.081 18.802 19.000 -0.195 0.000 1.047 16 A HN 0.619 nan 8.150 nan 0.000 0.494 17 P HA -0.202 nan 4.420 nan 0.000 0.214 17 P C 1.708 179.074 177.300 0.109 0.000 1.163 17 P CA 1.633 64.800 63.100 0.113 0.000 0.889 17 P CB 0.083 31.851 31.700 0.113 0.000 0.790 18 R N 0.500 121.041 120.500 0.067 0.000 2.073 18 R HA -0.175 4.167 4.340 0.003 0.000 0.234 18 R C 2.210 178.532 176.300 0.036 0.000 1.134 18 R CA 2.040 58.168 56.100 0.047 0.000 0.952 18 R CB -1.489 28.829 30.300 0.031 0.000 0.850 18 R HN 0.035 nan 8.270 nan 0.000 0.433 19 E N -0.082 120.130 120.200 0.020 0.000 2.070 19 E HA -0.197 4.155 4.350 0.003 0.000 0.197 19 E C 1.840 178.426 176.600 -0.024 0.000 1.004 19 E CA 1.623 58.004 56.400 -0.031 0.000 0.805 19 E CB -0.535 29.136 29.700 -0.047 0.000 0.744 19 E HN 0.308 nan 8.360 nan 0.000 0.451 20 L N -0.420 120.851 121.223 0.081 0.000 2.042 20 L HA -0.146 4.196 4.340 0.003 0.000 0.210 20 L C 2.295 179.404 176.870 0.399 0.000 1.076 20 L CA 1.427 56.385 54.840 0.197 0.000 0.749 20 L CB -0.459 41.724 42.059 0.207 0.000 0.893 20 L HN 0.137 nan 8.230 nan 0.000 0.432 21 V N -0.508 119.585 119.914 0.298 0.000 2.307 21 V HA -0.225 3.897 4.120 0.003 0.000 0.245 21 V C 2.592 178.693 176.094 0.012 0.000 1.045 21 V CA 1.719 64.069 62.300 0.084 0.000 1.024 21 V CB -0.682 31.125 31.823 -0.027 0.000 0.651 21 V HN 0.428 nan 8.190 nan 0.000 0.449 22 E N 0.197 120.399 120.200 0.004 0.000 2.110 22 E HA -0.167 4.185 4.350 0.003 0.000 0.193 22 E C 2.197 178.772 176.600 -0.041 0.000 0.988 22 E CA 1.094 57.474 56.400 -0.032 0.000 0.804 22 E CB -0.454 29.223 29.700 -0.038 0.000 0.745 22 E HN 0.517 nan 8.360 nan 0.000 0.458 23 L N 0.412 121.617 121.223 -0.030 0.000 2.046 23 L HA -0.173 4.169 4.340 0.003 0.000 0.208 23 L C 2.506 179.338 176.870 -0.063 0.000 1.077 23 L CA 1.251 56.044 54.840 -0.079 0.000 0.747 23 L CB -0.549 41.468 42.059 -0.070 0.000 0.896 23 L HN 0.075 nan 8.230 nan 0.000 0.432 24 A N -0.349 122.569 122.820 0.164 0.000 1.902 24 A HA -0.156 4.165 4.320 0.003 0.000 0.217 24 A C 2.326 179.904 177.584 -0.010 0.000 1.181 24 A CA 1.789 53.943 52.037 0.196 0.000 0.623 24 A CB -0.853 18.330 19.000 0.304 0.000 0.818 24 A HN 0.199 nan 8.150 nan 0.000 0.443 25 V N -0.087 119.789 119.914 -0.063 0.000 2.332 25 V HA -0.287 3.835 4.120 0.003 0.000 0.248 25 V C 3.036 179.094 176.094 -0.060 0.000 1.055 25 V CA 2.027 64.277 62.300 -0.083 0.000 1.038 25 V CB -1.256 30.513 31.823 -0.090 0.000 0.651 25 V HN 0.624 nan 8.190 nan 0.000 0.450 26 A N -0.136 122.649 122.820 -0.058 0.000 1.972 26 A HA -0.076 4.245 4.320 0.003 0.000 0.219 26 A C 2.447 180.045 177.584 0.024 0.000 1.169 26 A CA 1.895 53.933 52.037 0.001 0.000 0.635 26 A CB -0.723 18.265 19.000 -0.020 0.000 0.810 26 A HN 0.578 nan 8.150 nan 0.000 0.446 27 A N -0.085 122.642 122.820 -0.154 0.000 1.892 27 A HA -0.261 4.061 4.320 0.003 0.000 0.218 27 A C 2.042 179.625 177.584 -0.003 0.000 1.188 27 A CA 2.035 53.976 52.037 -0.160 0.000 0.631 27 A CB -0.614 18.286 19.000 -0.167 0.000 0.822 27 A HN 0.688 nan 8.150 nan 0.000 0.447 28 E N -0.357 119.840 120.200 -0.005 0.000 2.072 28 E HA -0.087 4.265 4.350 0.003 0.000 0.191 28 E C 2.127 178.714 176.600 -0.022 0.000 0.985 28 E CA 1.005 57.403 56.400 -0.004 0.000 0.801 28 E CB -0.300 29.384 29.700 -0.027 0.000 0.750 28 E HN 0.531 nan 8.360 nan 0.000 0.452 29 A N 0.640 123.431 122.820 -0.049 0.000 1.986 29 A HA -0.201 4.121 4.320 0.003 0.000 0.220 29 A C 1.681 179.130 177.584 -0.225 0.000 1.171 29 A CA 1.585 53.539 52.037 -0.139 0.000 0.640 29 A CB -0.680 18.216 19.000 -0.174 0.000 0.811 29 A HN 0.423 nan 8.150 nan 0.000 0.451 30 H N -0.989 118.044 119.070 -0.063 0.000 2.529 30 H HA 0.352 4.909 4.556 0.003 0.000 0.277 30 H C 1.200 176.524 175.328 -0.007 0.000 1.004 30 H CA 0.631 56.650 56.048 -0.049 0.000 1.167 30 H CB -0.054 29.657 29.762 -0.085 0.000 1.445 30 H HN 0.683 nan 8.280 nan 0.000 0.554 34 S N -0.000 115.832 115.700 0.221 0.000 2.596 34 S HA 0.848 5.320 4.470 0.003 0.000 0.270 34 S C -1.441 173.324 174.600 0.274 0.000 1.155 34 S CA -0.578 57.784 58.200 0.269 0.000 0.827 34 S CB 3.022 66.469 63.200 0.412 0.000 1.130 34 S HN 0.314 nan 8.310 nan 0.000 0.467 35 A N 1.171 124.163 122.820 0.288 0.000 2.455 35 A HA 0.898 5.219 4.320 0.003 0.000 0.300 35 A C -0.258 177.547 177.584 0.369 0.000 1.040 35 A CA -0.413 51.846 52.037 0.370 0.000 0.697 35 A CB 1.495 20.788 19.000 0.489 0.000 1.265 35 A HN 1.763 nan 8.150 nan 0.000 0.407 36 T N -1.221 113.430 114.554 0.161 0.000 2.876 36 T HA 0.696 5.048 4.350 0.003 0.000 0.289 36 T C -1.009 173.457 174.700 -0.389 0.000 1.014 36 T CA -0.741 61.338 62.100 -0.035 0.000 0.986 36 T CB 1.439 70.302 68.868 -0.009 0.000 1.021 36 T HN 1.553 nan 8.240 nan 0.000 0.458 37 V N 3.133 122.690 119.914 -0.596 0.000 2.555 37 V HA 0.689 4.811 4.120 0.003 0.000 0.302 37 V C 0.348 176.209 176.094 -0.388 0.000 1.038 37 V CA -0.495 61.298 62.300 -0.845 0.000 0.887 37 V CB 1.989 32.896 31.823 -1.526 0.000 0.991 37 V HN 1.346 nan 8.190 nan 0.000 0.434 38 S N 3.682 119.222 115.700 -0.268 0.000 2.579 38 S HA 0.295 4.767 4.470 0.003 0.000 0.275 38 S C -0.355 174.266 174.600 0.036 0.000 1.345 38 S CA -0.354 57.828 58.200 -0.029 0.000 1.031 38 S CB 1.035 64.306 63.200 0.117 0.000 0.892 38 S HN 0.905 nan 8.310 nan 0.000 0.529 39 D N 0.169 120.654 120.400 0.141 0.000 2.454 39 D HA 0.294 4.936 4.640 0.003 0.000 0.247 39 D C -0.924 175.467 176.300 0.151 0.000 1.129 39 D CA -0.394 53.693 54.000 0.144 0.000 0.877 39 D CB 0.369 41.241 40.800 0.120 0.000 1.082 39 D HN 0.631 nan 8.370 nan 0.000 0.537 40 H N 3.083 122.208 119.070 0.091 0.000 2.690 40 H HA 0.193 4.750 4.556 0.003 0.000 0.368 40 H C -0.359 175.048 175.328 0.132 0.000 1.150 40 H CA -0.715 55.369 56.048 0.060 0.000 1.174 40 H CB 1.863 31.602 29.762 -0.037 0.000 1.684 40 H HN 0.409 nan 8.280 nan 0.000 0.538 41 F N 0.759 120.746 119.950 0.062 0.000 2.374 41 F HA 0.136 4.665 4.527 0.004 0.000 0.291 41 F C 0.315 176.141 175.800 0.044 0.000 1.084 41 F CA 0.645 58.674 58.000 0.048 0.000 1.413 41 F CB 0.794 39.774 39.000 -0.033 0.000 1.099 41 F HN 0.417 nan 8.300 nan 0.000 0.534 42 Q N 1.511 121.386 119.800 0.125 0.000 2.375 42 Q HA 0.330 4.672 4.340 0.003 0.000 0.271 42 Q C -2.469 173.527 176.000 -0.007 0.000 1.074 42 Q CA -2.443 53.373 55.803 0.021 0.000 0.808 42 Q CB 2.296 31.067 28.738 0.056 0.000 1.327 42 Q HN -0.066 nan 8.270 nan 0.000 0.441 43 P HA 0.031 nan 4.420 nan 0.000 0.275 43 P C -0.201 176.975 177.300 -0.205 0.000 1.266 43 P CA -0.154 62.827 63.100 -0.198 0.000 0.793 43 P CB 0.730 32.365 31.700 -0.108 0.000 1.074 44 W N 0.071 121.296 121.300 -0.125 0.000 2.418 44 W HA 0.016 4.679 4.660 0.004 0.000 0.292 44 W C 1.294 177.707 176.519 -0.177 0.000 1.213 44 W CA 0.562 57.838 57.345 -0.114 0.000 1.283 44 W CB -0.266 29.111 29.460 -0.138 0.000 1.119 44 W HN 0.115 nan 8.180 nan 0.000 0.542 45 R N -0.165 120.290 120.500 -0.074 0.000 2.532 45 R HA 0.180 4.522 4.340 0.003 0.000 0.295 45 R C 0.538 176.802 176.300 -0.059 0.000 0.968 45 R CA -0.626 55.390 56.100 -0.140 0.000 0.916 45 R CB 1.361 31.437 30.300 -0.373 0.000 1.124 45 R HN -0.040 nan 8.270 nan 0.000 0.463 46 H N 2.030 121.032 119.070 -0.113 0.000 2.284 46 H HA -0.033 4.525 4.556 0.003 0.000 0.304 46 H C 0.462 175.725 175.328 -0.107 0.000 1.069 46 H CA 2.095 58.084 56.048 -0.098 0.000 1.327 46 H CB 0.213 29.931 29.762 -0.074 0.000 1.387 46 H HN 0.608 nan 8.280 nan 0.000 0.498 47 Q N 0.427 120.162 119.800 -0.108 0.000 2.286 47 Q HA 0.434 4.776 4.340 0.003 0.000 0.265 47 Q C 1.250 177.175 176.000 -0.124 0.000 1.080 47 Q CA 0.187 55.900 55.803 -0.150 0.000 0.906 47 Q CB -1.065 27.634 28.738 -0.065 0.000 1.227 47 Q HN 0.955 nan 8.270 nan 0.000 0.409 48 G N 1.501 110.207 108.800 -0.157 0.000 2.143 48 G HA2 -0.039 3.923 3.960 0.003 0.000 0.249 48 G HA3 -0.039 3.923 3.960 0.003 0.000 0.249 48 G C 0.717 175.588 174.900 -0.048 0.000 0.981 48 G CA 0.453 45.509 45.100 -0.073 0.000 0.665 48 G HN 1.753 nan 8.290 nan 0.000 0.528 49 G N -0.948 107.744 108.800 -0.180 0.000 2.507 49 G HA2 0.604 4.566 3.960 0.003 0.000 0.271 49 G HA3 0.604 4.566 3.960 0.003 0.000 0.271 49 G C -0.375 174.251 174.900 -0.457 0.000 1.189 49 G CA -0.312 44.701 45.100 -0.146 0.000 0.859 49 G HN 0.432 nan 8.290 nan 0.000 0.542 50 H N -0.881 118.170 119.070 -0.032 0.000 2.949 50 H HA 0.659 5.217 4.556 0.003 0.000 0.356 50 H C -0.637 174.662 175.328 -0.048 0.000 1.212 50 H CA -0.246 55.777 56.048 -0.041 0.000 1.136 50 H CB 2.453 32.201 29.762 -0.024 0.000 1.869 50 H HN 0.713 nan 8.280 nan 0.000 0.556 51 A N 2.100 124.975 122.820 0.092 0.000 3.399 51 A HA 0.343 4.665 4.320 0.003 0.000 0.262 51 A C -2.829 174.805 177.584 0.083 0.000 1.145 51 A CA -1.003 51.066 52.037 0.052 0.000 0.916 51 A CB -0.096 18.890 19.000 -0.023 0.000 1.360 51 A HN 0.233 nan 8.150 nan 0.000 0.628 52 P HA 0.216 nan 4.420 nan 0.000 0.269 52 P C -0.142 177.283 177.300 0.209 0.000 1.209 52 P CA -0.107 63.086 63.100 0.154 0.000 0.776 52 P CB 0.239 32.029 31.700 0.149 0.000 0.876 53 F N 2.612 122.622 119.950 0.101 0.000 2.590 53 F HA -0.016 4.514 4.527 0.004 0.000 0.389 53 F C 1.720 177.620 175.800 0.166 0.000 1.049 53 F CA 0.242 58.327 58.000 0.141 0.000 1.199 53 F CB 0.143 39.228 39.000 0.142 0.000 1.058 53 F HN 0.370 nan 8.300 nan 0.000 0.556 54 S N 5.871 121.401 115.700 -0.284 0.000 2.383 54 S HA -0.222 4.250 4.470 0.003 0.000 0.229 54 S C 1.872 176.287 174.600 -0.309 0.000 1.030 54 S CA 1.554 59.611 58.200 -0.238 0.000 1.002 54 S CB -0.678 62.421 63.200 -0.168 0.000 0.829 54 S HN 0.758 nan 8.310 nan 0.000 0.467 55 L N 1.096 121.809 121.223 -0.851 0.000 2.156 55 L HA -0.011 4.331 4.340 0.003 0.000 0.208 55 L C 2.899 179.665 176.870 -0.173 0.000 1.095 55 L CA 1.168 55.702 54.840 -0.510 0.000 0.770 55 L CB -0.986 40.763 42.059 -0.517 0.000 0.914 55 L HN 0.346 nan 8.230 nan 0.000 0.439 56 S N -0.831 114.854 115.700 -0.026 0.000 2.368 56 S HA -0.174 4.297 4.470 0.003 0.000 0.225 56 S C 0.766 175.427 174.600 0.102 0.000 1.030 56 S CA 0.671 58.960 58.200 0.149 0.000 0.999 56 S CB -0.272 63.115 63.200 0.312 0.000 0.844 56 S HN 0.455 nan 8.310 nan 0.000 0.459 60 A N 1.525 124.216 122.820 -0.214 0.000 1.877 60 A HA 0.012 4.334 4.320 0.003 0.000 0.216 60 A C 2.295 179.662 177.584 -0.362 0.000 1.186 60 A CA 2.167 54.074 52.037 -0.217 0.000 0.620 60 A CB -1.053 17.859 19.000 -0.146 0.000 0.822 60 A HN 0.352 nan 8.150 nan 0.000 0.443 61 V N 0.020 119.580 119.914 -0.590 0.000 2.295 61 V HA -0.205 3.917 4.120 0.003 0.000 0.246 61 V C 2.844 178.570 176.094 -0.614 0.000 1.049 61 V CA 2.020 63.914 62.300 -0.677 0.000 1.024 61 V CB -1.589 29.568 31.823 -1.110 0.000 0.648 61 V HN 0.621 nan 8.190 nan 0.000 0.447 62 G N -0.582 107.718 108.800 -0.833 0.000 2.440 62 G HA2 -0.321 3.641 3.960 0.003 0.000 0.218 62 G HA3 -0.321 3.641 3.960 0.003 0.000 0.218 62 G C 1.508 175.902 174.900 -0.842 0.000 1.154 62 G CA 1.098 45.452 45.100 -1.242 0.000 0.767 62 G HN 0.505 nan 8.290 nan 0.000 0.552 63 E N 0.187 120.087 120.200 -0.498 0.000 2.150 63 E HA 0.003 4.355 4.350 0.003 0.000 0.193 63 E C 2.531 179.067 176.600 -0.107 0.000 0.985 63 E CA 0.569 56.922 56.400 -0.077 0.000 0.814 63 E CB -0.011 29.698 29.700 0.014 0.000 0.752 63 E HN 0.220 nan 8.360 nan 0.000 0.466 64 R N -0.036 120.354 120.500 -0.183 0.000 2.300 64 R HA 0.121 4.463 4.340 0.003 0.000 0.199 64 R C 0.427 176.645 176.300 -0.137 0.000 0.920 64 R CA 0.716 56.730 56.100 -0.142 0.000 1.046 64 R CB 0.169 30.376 30.300 -0.155 0.000 0.984 64 R HN 0.228 nan 8.270 nan 0.000 0.493 65 T N -3.106 111.346 114.554 -0.170 0.000 2.926 65 T HA 0.412 4.763 4.350 0.003 0.000 0.289 65 T C 0.451 175.096 174.700 -0.091 0.000 1.054 65 T CA -0.821 61.199 62.100 -0.134 0.000 1.015 65 T CB 1.946 70.714 68.868 -0.166 0.000 1.167 65 T HN -0.077 nan 8.240 nan 0.000 0.526 66 N N -1.082 117.584 118.700 -0.057 0.000 2.445 66 N HA 0.226 4.968 4.740 0.003 0.000 0.204 66 N C 1.701 177.204 175.510 -0.011 0.000 1.098 66 N CA -0.452 52.583 53.050 -0.025 0.000 0.859 66 N CB 0.569 39.045 38.487 -0.019 0.000 1.249 66 N HN 0.596 nan 8.380 nan 0.000 0.462 67 R N 0.387 120.878 120.500 -0.015 0.000 2.276 67 R HA 0.313 4.655 4.340 0.003 0.000 0.195 67 R C -0.317 175.994 176.300 0.017 0.000 0.908 67 R CA -0.122 55.981 56.100 0.006 0.000 1.083 67 R CB 0.315 30.620 30.300 0.009 0.000 1.182 67 R HN -0.028 nan 8.270 nan 0.000 0.608 68 L N 3.457 124.683 121.223 0.004 0.000 2.678 68 L HA -0.079 4.263 4.340 0.003 0.000 0.285 68 L C 0.008 176.906 176.870 0.046 0.000 1.233 68 L CA -0.124 54.734 54.840 0.031 0.000 0.920 68 L CB 0.095 42.154 42.059 0.000 0.000 1.176 68 L HN 0.233 nan 8.230 nan 0.000 0.495 69 L N 5.951 127.243 121.223 0.114 0.000 2.410 69 L HA 0.316 4.658 4.340 0.003 0.000 0.273 69 L C -0.436 176.540 176.870 0.176 0.000 1.152 69 L CA 0.623 55.562 54.840 0.165 0.000 0.855 69 L CB 0.444 42.648 42.059 0.241 0.000 1.129 69 L HN 0.357 nan 8.230 nan 0.000 0.463 70 L N 5.368 126.653 121.223 0.104 0.000 2.362 70 L HA 0.960 5.301 4.340 0.003 0.000 0.271 70 L C 0.240 176.949 176.870 -0.268 0.000 1.002 70 L CA -0.396 54.448 54.840 0.006 0.000 0.818 70 L CB 1.911 43.897 42.059 -0.123 0.000 1.298 70 L HN 0.806 nan 8.230 nan 0.000 0.420 71 G N -0.163 108.341 108.800 -0.494 0.000 2.506 71 G HA2 0.490 4.452 3.960 0.003 0.000 0.292 71 G HA3 0.490 4.452 3.960 0.003 0.000 0.292 71 G C -1.153 173.367 174.900 -0.633 0.000 1.425 71 G CA -0.502 43.859 45.100 -1.233 0.000 0.788 71 G HN 0.473 nan 8.290 nan 0.000 0.490 72 T N -1.654 112.605 114.554 -0.492 0.000 2.856 72 T HA 0.594 4.946 4.350 0.003 0.000 0.292 72 T C 0.132 174.773 174.700 -0.098 0.000 0.980 72 T CA -0.345 61.642 62.100 -0.189 0.000 1.091 72 T CB 1.641 70.481 68.868 -0.048 0.000 0.936 72 T HN 0.881 nan 8.240 nan 0.000 0.503 73 S N 2.375 118.035 115.700 -0.066 0.000 2.259 73 S HA 0.551 5.022 4.470 0.003 0.000 0.181 73 S C -0.361 174.243 174.600 0.006 0.000 1.589 73 S CA -0.698 57.500 58.200 -0.004 0.000 1.234 73 S CB -0.619 62.564 63.200 -0.028 0.000 1.119 73 S HN 0.917 nan 8.310 nan 0.000 0.458 74 V N 2.223 122.166 119.914 0.049 0.000 3.141 74 V HA 0.771 4.892 4.120 0.003 0.000 0.312 74 V C -0.702 175.428 176.094 0.061 0.000 1.157 74 V CA -1.220 61.111 62.300 0.053 0.000 1.041 74 V CB 1.844 33.714 31.823 0.077 0.000 1.071 74 V HN 0.581 nan 8.190 nan 0.000 0.441 75 L N 1.050 122.304 121.223 0.053 0.000 2.317 75 L HA 0.743 5.084 4.340 0.003 0.000 0.281 75 L C -0.004 176.935 176.870 0.114 0.000 1.024 75 L CA -0.001 54.889 54.840 0.083 0.000 0.810 75 L CB 2.026 44.085 42.059 -0.000 0.000 1.240 75 L HN 0.922 nan 8.230 nan 0.000 0.427 76 T N 5.794 120.474 114.554 0.210 0.000 2.747 76 T HA 0.327 4.679 4.350 0.003 0.000 0.301 76 T C -2.135 172.738 174.700 0.289 0.000 0.952 76 T CA -0.874 61.366 62.100 0.233 0.000 0.983 76 T CB 0.857 69.890 68.868 0.274 0.000 0.930 76 T HN 0.511 nan 8.240 nan 0.000 0.494 77 P HA 0.159 nan 4.420 nan 0.000 0.259 77 P C 0.893 178.179 177.300 -0.023 0.000 1.530 77 P CA -0.156 62.979 63.100 0.057 0.000 1.022 77 P CB -0.024 31.628 31.700 -0.080 0.000 1.514 78 T N -6.140 108.426 114.554 0.019 0.000 2.958 78 T HA 0.267 4.619 4.350 0.003 0.000 0.256 78 T C 0.987 175.531 174.700 -0.261 0.000 0.983 78 T CA 0.103 62.103 62.100 -0.167 0.000 0.924 78 T CB -0.366 68.290 68.868 -0.354 0.000 1.136 78 T HN -0.125 nan 8.240 nan 0.000 0.506 79 F N 1.865 121.902 119.950 0.145 0.000 2.373 79 F HA 0.398 4.926 4.527 0.002 0.000 0.253 79 F C 2.571 178.438 175.800 0.110 0.000 0.954 79 F CA -0.260 57.821 58.000 0.135 0.000 1.136 79 F CB -0.037 39.004 39.000 0.069 0.000 1.342 79 F HN -0.108 nan 8.300 nan 0.000 0.701 80 R N -0.037 120.583 120.500 0.201 0.000 2.115 80 R HA -0.069 4.273 4.340 0.003 0.000 0.230 80 R C -0.304 175.964 176.300 -0.052 0.000 1.111 80 R CA 1.057 57.133 56.100 -0.040 0.000 0.976 80 R CB -0.944 29.189 30.300 -0.279 0.000 0.870 80 R HN 0.189 nan 8.270 nan 0.000 0.445 81 Y N 1.641 122.025 120.300 0.140 0.000 2.299 81 Y HA 0.223 4.774 4.550 0.003 0.000 0.326 81 Y C 0.179 176.113 175.900 0.057 0.000 1.164 81 Y CA -1.735 56.432 58.100 0.112 0.000 1.234 81 Y CB 0.708 39.238 38.460 0.116 0.000 1.219 81 Y HN 0.006 nan 8.280 nan 0.000 0.497 82 N N 4.885 123.726 118.700 0.235 0.000 2.414 82 N HA 0.165 4.907 4.740 0.003 0.000 0.256 82 N C -2.061 173.439 175.510 -0.016 0.000 1.029 82 N CA -2.057 51.047 53.050 0.090 0.000 0.948 82 N CB 1.491 40.041 38.487 0.105 0.000 1.102 82 N HN 0.264 nan 8.380 nan 0.000 0.496 83 P HA -0.112 nan 4.420 nan 0.000 0.218 83 P C 0.840 177.996 177.300 -0.239 0.000 1.148 83 P CA 1.054 63.971 63.100 -0.307 0.000 0.822 83 P CB 0.197 31.530 31.700 -0.611 0.000 0.784 84 A N -0.416 122.292 122.820 -0.188 0.000 1.902 84 A HA -0.124 4.198 4.320 0.003 0.000 0.217 84 A C 2.386 179.954 177.584 -0.028 0.000 1.181 84 A CA 1.760 53.721 52.037 -0.127 0.000 0.623 84 A CB -1.575 17.377 19.000 -0.081 0.000 0.818 84 A HN 0.070 nan 8.150 nan 0.000 0.443 85 V N 0.572 120.500 119.914 0.023 0.000 2.323 85 V HA -0.206 3.916 4.120 0.003 0.000 0.244 85 V C 2.429 178.598 176.094 0.124 0.000 1.041 85 V CA 1.510 63.863 62.300 0.089 0.000 1.025 85 V CB -0.655 31.239 31.823 0.119 0.000 0.656 85 V HN 0.493 nan 8.190 nan 0.000 0.451 86 I N 0.939 121.566 120.570 0.096 0.000 2.151 86 I HA -0.301 3.871 4.170 0.003 0.000 0.243 86 I C 2.738 179.033 176.117 0.298 0.000 1.080 86 I CA 2.166 63.556 61.300 0.150 0.000 1.339 86 I CB -1.659 36.334 38.000 -0.011 0.000 1.039 86 I HN 0.330 nan 8.210 nan 0.000 0.409 87 A N 0.041 122.945 122.820 0.139 0.000 1.883 87 A HA -0.290 4.032 4.320 0.003 0.000 0.217 87 A C 2.369 180.234 177.584 0.468 0.000 1.186 87 A CA 2.029 54.199 52.037 0.223 0.000 0.624 87 A CB -0.860 17.959 19.000 -0.301 0.000 0.822 87 A HN 0.545 nan 8.150 nan 0.000 0.444 88 Q N -0.694 119.254 119.800 0.247 0.000 2.061 88 Q HA -0.183 4.159 4.340 0.003 0.000 0.204 88 Q C 2.288 178.421 176.000 0.220 0.000 0.984 88 Q CA 1.765 57.701 55.803 0.222 0.000 0.846 88 Q CB -0.351 28.475 28.738 0.148 0.000 0.902 88 Q HN 0.627 nan 8.270 nan 0.000 0.421 89 A N 0.089 123.040 122.820 0.218 0.000 1.865 89 A HA -0.186 4.136 4.320 0.003 0.000 0.217 89 A C 1.795 179.399 177.584 0.033 0.000 1.191 89 A CA 1.494 53.601 52.037 0.116 0.000 0.623 89 A CB -1.075 17.993 19.000 0.113 0.000 0.826 89 A HN 0.481 nan 8.150 nan 0.000 0.444 90 F N 0.069 120.087 119.950 0.113 0.000 2.186 90 F HA -0.057 4.471 4.527 0.002 0.000 0.299 90 F C 2.788 178.555 175.800 -0.054 0.000 1.090 90 F CA 0.886 58.906 58.000 0.033 0.000 1.307 90 F CB -0.274 38.753 39.000 0.045 0.000 1.019 90 F HN 0.272 nan 8.300 nan 0.000 0.489 91 A N -0.446 122.496 122.820 0.202 0.000 1.883 91 A HA -0.113 4.209 4.320 0.003 0.000 0.217 91 A C 1.669 179.264 177.584 0.018 0.000 1.186 91 A CA 1.646 53.721 52.037 0.062 0.000 0.624 91 A CB -1.195 17.946 19.000 0.234 0.000 0.822 91 A HN 0.251 nan 8.150 nan 0.000 0.444 97 Y N 1.248 121.512 120.300 -0.060 0.000 2.747 97 Y HA 0.432 4.984 4.550 0.003 0.000 0.362 97 Y C -2.449 173.427 175.900 -0.040 0.000 1.026 97 Y CA -2.347 55.720 58.100 -0.057 0.000 1.135 97 Y CB 0.067 38.479 38.460 -0.079 0.000 1.175 97 Y HN -0.129 nan 8.280 nan 0.000 0.643 98 P HA -0.004 nan 4.420 nan 0.000 0.264 98 P C 0.017 177.342 177.300 0.042 0.000 1.193 98 P CA 0.569 63.678 63.100 0.014 0.000 0.763 98 P CB 0.446 32.143 31.700 -0.004 0.000 0.810 99 N N 1.667 120.390 118.700 0.038 0.000 2.753 99 N HA -0.215 4.527 4.740 0.003 0.000 0.251 99 N C 0.216 175.774 175.510 0.081 0.000 1.097 99 N CA 0.887 53.970 53.050 0.054 0.000 0.786 99 N CB -1.227 37.288 38.487 0.047 0.000 1.137 99 N HN 0.606 nan 8.380 nan 0.000 0.566 100 R N -0.276 120.279 120.500 0.092 0.000 2.535 100 R HA 0.305 4.646 4.340 0.003 0.000 0.323 100 R C -0.304 176.059 176.300 0.105 0.000 0.979 100 R CA -0.003 56.157 56.100 0.101 0.000 1.120 100 R CB 1.248 31.599 30.300 0.085 0.000 1.306 100 R HN -0.066 nan 8.270 nan 0.000 0.540 101 V N 1.896 121.876 119.914 0.111 0.000 2.540 101 V HA 0.495 4.617 4.120 0.003 0.000 0.302 101 V C -0.684 175.509 176.094 0.165 0.000 1.035 101 V CA -0.947 61.407 62.300 0.090 0.000 0.873 101 V CB 1.494 33.357 31.823 0.067 0.000 0.992 101 V HN 0.146 nan 8.190 nan 0.000 0.428 102 F N 3.814 123.785 119.950 0.035 0.000 2.588 102 F HA 0.865 5.394 4.527 0.003 0.000 0.314 102 F C -1.266 174.534 175.800 0.000 0.000 1.069 102 F CA -1.570 56.405 58.000 -0.041 0.000 0.931 102 F CB 1.743 40.575 39.000 -0.281 0.000 1.260 102 F HN 0.377 nan 8.300 nan 0.000 0.465 103 L N 3.319 124.535 121.223 -0.012 0.000 2.262 103 L HA 0.746 5.088 4.340 0.003 0.000 0.288 103 L C 0.036 176.965 176.870 0.099 0.000 1.035 103 L CA -0.158 54.482 54.840 -0.333 0.000 0.820 103 L CB 0.594 42.259 42.059 -0.657 0.000 1.204 103 L HN 0.927 nan 8.230 nan 0.000 0.424 104 G N 5.065 113.921 108.800 0.093 0.000 2.353 104 G HA2 0.536 4.498 3.960 0.003 0.000 0.284 104 G HA3 0.536 4.498 3.960 0.003 0.000 0.284 104 G C -0.716 174.237 174.900 0.088 0.000 1.172 104 G CA -0.079 45.168 45.100 0.244 0.000 0.854 104 G HN 0.827 nan 8.290 nan 0.000 0.485 105 V N 0.757 120.748 119.914 0.128 0.000 2.864 105 V HA 1.045 5.166 4.120 0.003 0.000 0.314 105 V C 0.302 176.472 176.094 0.128 0.000 1.073 105 V CA -0.392 61.971 62.300 0.104 0.000 0.956 105 V CB 1.673 33.561 31.823 0.109 0.000 1.023 105 V HN 1.099 nan 8.190 nan 0.000 0.435 106 G N 0.712 109.589 108.800 0.127 0.000 2.672 106 G HA2 0.547 4.509 3.960 0.003 0.000 0.292 106 G HA3 0.547 4.509 3.960 0.003 0.000 0.292 106 G C 0.367 175.360 174.900 0.155 0.000 1.375 106 G CA 0.100 45.282 45.100 0.138 0.000 0.890 106 G HN 1.269 nan 8.290 nan 0.000 0.476 107 T N -2.467 112.181 114.554 0.157 0.000 3.067 107 T HA 0.463 4.814 4.350 0.003 0.000 0.261 107 T C 1.253 176.087 174.700 0.224 0.000 1.110 107 T CA 1.093 63.286 62.100 0.155 0.000 1.113 107 T CB -0.174 68.767 68.868 0.123 0.000 0.917 107 T HN 2.339 nan 8.240 nan 0.000 0.499 108 G N 1.095 110.046 108.800 0.252 0.000 2.440 108 G HA2 0.262 4.224 3.960 0.003 0.000 0.684 108 G HA3 0.262 4.224 3.960 0.003 0.000 0.684 108 G C -1.713 173.402 174.900 0.359 0.000 1.309 108 G CA -0.625 44.678 45.100 0.337 0.000 0.931 108 G HN 0.673 nan 8.290 nan 0.000 0.612 109 E N -0.233 120.072 120.200 0.176 0.000 2.290 109 E HA 0.658 5.009 4.350 0.003 0.000 0.274 109 E C 0.806 177.039 176.600 -0.612 0.000 0.889 109 E CA -0.516 55.859 56.400 -0.042 0.000 0.760 109 E CB 1.799 31.474 29.700 -0.041 0.000 1.206 109 E HN 1.423 nan 8.360 nan 0.000 0.419 110 A N 2.804 124.917 122.820 -1.177 0.000 1.958 110 A HA -0.234 4.088 4.320 0.003 0.000 0.221 110 A C 1.960 179.113 177.584 -0.719 0.000 1.178 110 A CA 1.763 52.886 52.037 -1.523 0.000 0.642 110 A CB -0.582 17.589 19.000 -1.382 0.000 0.816 110 A HN 0.680 nan 8.150 nan 0.000 0.453 111 L N 0.264 121.200 121.223 -0.478 0.000 2.081 111 L HA -0.221 4.121 4.340 0.003 0.000 0.212 111 L C 1.668 178.390 176.870 -0.247 0.000 1.080 111 L CA 2.426 57.075 54.840 -0.319 0.000 0.754 111 L CB -0.486 41.365 42.059 -0.345 0.000 0.893 111 L HN 0.400 nan 8.230 nan 0.000 0.433 112 N N -0.949 117.578 118.700 -0.288 0.000 2.415 112 N HA -0.054 4.688 4.740 0.003 0.000 0.176 112 N C 1.440 176.826 175.510 -0.206 0.000 1.042 112 N CA 0.847 53.796 53.050 -0.167 0.000 0.902 112 N CB 0.061 38.444 38.487 -0.172 0.000 0.986 112 N HN 0.485 nan 8.380 nan 0.000 0.447 113 E N 0.260 120.274 120.200 -0.310 0.000 2.244 113 E HA 0.170 4.522 4.350 0.003 0.000 0.196 113 E C 1.891 178.381 176.600 -0.183 0.000 0.939 113 E CA 0.051 56.298 56.400 -0.256 0.000 0.884 113 E CB 0.341 29.858 29.700 -0.304 0.000 0.850 113 E HN 0.182 nan 8.360 nan 0.000 0.481 114 I N 1.351 121.777 120.570 -0.239 0.000 2.406 114 I HA -0.025 4.147 4.170 0.003 0.000 0.249 114 I C 2.353 178.420 176.117 -0.084 0.000 1.122 114 I CA 0.791 62.032 61.300 -0.099 0.000 1.431 114 I CB -1.239 36.678 38.000 -0.138 0.000 1.087 114 I HN -0.085 nan 8.210 nan 0.000 0.424 115 A N 1.198 123.945 122.820 -0.122 0.000 1.933 115 A HA -0.170 4.152 4.320 0.003 0.000 0.218 115 A C 2.125 179.608 177.584 -0.169 0.000 1.175 115 A CA 2.161 54.142 52.037 -0.093 0.000 0.628 115 A CB -1.129 17.859 19.000 -0.021 0.000 0.814 115 A HN 0.530 nan 8.150 nan 0.000 0.444 116 T N -3.782 110.585 114.554 -0.312 0.000 3.252 116 T HA 0.416 4.767 4.350 0.003 0.000 0.250 116 T C 1.187 175.757 174.700 -0.216 0.000 1.123 116 T CA 0.956 62.774 62.100 -0.469 0.000 1.006 116 T CB 0.011 68.459 68.868 -0.699 0.000 0.992 116 T HN 1.600 nan 8.240 nan 0.000 0.547 117 G N 0.642 109.381 108.800 -0.100 0.000 2.184 117 G HA2 -0.244 3.718 3.960 0.003 0.000 0.206 117 G HA3 -0.244 3.718 3.960 0.003 0.000 0.206 117 G C -0.145 174.768 174.900 0.021 0.000 0.995 117 G CA -0.326 44.751 45.100 -0.039 0.000 0.651 117 G HN 0.682 nan 8.290 nan 0.000 0.511 118 Y N 2.260 122.545 120.300 -0.025 0.000 2.729 118 Y HA 0.402 4.955 4.550 0.005 0.000 0.331 118 Y C 0.629 176.554 175.900 0.042 0.000 1.208 118 Y CA 0.922 59.049 58.100 0.045 0.000 1.521 118 Y CB 0.124 38.627 38.460 0.072 0.000 1.233 118 Y HN 0.624 nan 8.280 nan 0.000 0.539 119 E N 5.144 124.952 120.200 -0.654 0.000 2.289 119 E HA 0.531 4.882 4.350 0.003 0.000 0.278 119 E C 0.849 177.142 176.600 -0.512 0.000 1.032 119 E CA -0.019 56.118 56.400 -0.439 0.000 0.854 119 E CB 0.347 29.879 29.700 -0.280 0.000 1.046 119 E HN 1.578 nan 8.360 nan 0.000 0.409 120 G N 0.491 109.182 108.800 -0.181 0.000 2.512 120 G HA2 0.304 4.266 3.960 0.003 0.000 0.240 120 G HA3 0.304 4.266 3.960 0.003 0.000 0.240 120 G C 0.678 175.653 174.900 0.126 0.000 1.246 120 G CA 0.144 45.218 45.100 -0.043 0.000 0.919 120 G HN 2.045 nan 8.290 nan 0.000 0.577 121 A N -0.258 122.680 122.820 0.197 0.000 2.328 121 A HA 0.518 4.840 4.320 0.003 0.000 0.284 121 A C 0.323 178.156 177.584 0.414 0.000 1.160 121 A CA 0.357 52.549 52.037 0.259 0.000 0.818 121 A CB 0.298 19.396 19.000 0.164 0.000 1.087 121 A HN 1.572 nan 8.150 nan 0.000 0.504 122 W N 5.046 126.412 121.300 0.109 0.000 2.613 122 W HA 0.118 4.779 4.660 0.002 0.000 0.342 122 W C -2.417 174.075 176.519 -0.045 0.000 1.416 122 W CA -1.290 56.008 57.345 -0.077 0.000 1.335 122 W CB 0.230 29.634 29.460 -0.095 0.000 1.396 122 W HN 0.459 nan 8.180 nan 0.000 0.572 123 P HA -0.097 nan 4.420 nan 0.000 0.267 123 P C -0.219 176.795 177.300 -0.477 0.000 1.200 123 P CA 0.567 63.437 63.100 -0.385 0.000 0.772 123 P CB 0.534 32.016 31.700 -0.362 0.000 0.855 124 E N 1.207 121.283 120.200 -0.207 0.000 2.409 124 E HA -0.023 4.329 4.350 0.003 0.000 0.257 124 E C 0.862 177.385 176.600 -0.129 0.000 1.150 124 E CA -0.208 56.124 56.400 -0.112 0.000 0.942 124 E CB -0.044 29.652 29.700 -0.008 0.000 0.979 124 E HN 0.418 nan 8.360 nan 0.000 0.447 125 F N 2.123 121.987 119.950 -0.144 0.000 2.120 125 F HA -0.282 4.247 4.527 0.004 0.000 0.300 125 F C 2.167 177.953 175.800 -0.023 0.000 1.095 125 F CA 2.184 60.115 58.000 -0.115 0.000 1.249 125 F CB 0.049 39.000 39.000 -0.081 0.000 0.995 125 F HN 0.419 nan 8.300 nan 0.000 0.480 126 K N 0.391 120.673 120.400 -0.196 0.000 2.063 126 K HA -0.286 4.036 4.320 0.003 0.000 0.208 126 K C 2.235 178.672 176.600 -0.272 0.000 1.048 126 K CA 1.962 58.114 56.287 -0.225 0.000 0.928 126 K CB -0.430 32.055 32.500 -0.026 0.000 0.713 126 K HN 0.596 nan 8.250 nan 0.000 0.442 127 E N 0.284 120.350 120.200 -0.223 0.000 2.112 127 E HA -0.134 4.218 4.350 0.003 0.000 0.190 127 E C 1.985 178.372 176.600 -0.353 0.000 0.979 127 E CA 0.448 56.709 56.400 -0.232 0.000 0.814 127 E CB 0.137 29.749 29.700 -0.148 0.000 0.762 127 E HN 0.269 nan 8.360 nan 0.000 0.460 128 R N -0.184 120.121 120.500 -0.325 0.000 2.081 128 R HA -0.136 4.206 4.340 0.003 0.000 0.235 128 R C 2.378 178.535 176.300 -0.239 0.000 1.131 128 R CA 1.387 57.334 56.100 -0.255 0.000 0.960 128 R CB -0.546 29.615 30.300 -0.232 0.000 0.856 128 R HN 0.243 nan 8.270 nan 0.000 0.436 129 F N 1.847 121.423 119.950 -0.624 0.000 2.102 129 F HA -0.098 4.430 4.527 0.003 0.000 0.298 129 F C 2.309 177.852 175.800 -0.429 0.000 1.105 129 F CA 1.033 58.677 58.000 -0.593 0.000 1.239 129 F CB -0.912 37.498 39.000 -0.983 0.000 0.991 129 F HN -0.010 nan 8.300 nan 0.000 0.474 130 A N 0.749 123.330 122.820 -0.397 0.000 1.908 130 A HA -0.238 4.084 4.320 0.003 0.000 0.218 130 A C 2.412 179.837 177.584 -0.264 0.000 1.181 130 A CA 1.959 53.790 52.037 -0.344 0.000 0.627 130 A CB -0.787 18.118 19.000 -0.158 0.000 0.818 130 A HN 0.464 nan 8.150 nan 0.000 0.445 131 R N -1.290 118.919 120.500 -0.485 0.000 2.096 131 R HA -0.086 4.255 4.340 0.003 0.000 0.235 131 R C 2.139 178.364 176.300 -0.125 0.000 1.127 131 R CA 1.355 57.164 56.100 -0.484 0.000 0.968 131 R CB -0.524 29.330 30.300 -0.743 0.000 0.861 131 R HN 0.512 nan 8.270 nan 0.000 0.440 132 L N 1.241 122.380 121.223 -0.140 0.000 2.017 132 L HA -0.162 4.179 4.340 0.003 0.000 0.208 132 L C 2.181 179.027 176.870 -0.041 0.000 1.073 132 L CA 1.712 56.529 54.840 -0.040 0.000 0.745 132 L CB -0.228 41.867 42.059 0.061 0.000 0.894 132 L HN -0.012 nan 8.230 nan 0.000 0.432 133 R N -0.487 119.885 120.500 -0.213 0.000 2.083 133 R HA -0.230 4.112 4.340 0.003 0.000 0.237 133 R C 2.291 178.594 176.300 0.005 0.000 1.137 133 R CA 1.867 57.815 56.100 -0.253 0.000 0.951 133 R CB -0.541 29.405 30.300 -0.591 0.000 0.851 133 R HN 0.560 nan 8.270 nan 0.000 0.434 134 E N 0.685 120.923 120.200 0.064 0.000 2.051 134 E HA -0.190 4.162 4.350 0.003 0.000 0.192 134 E C 2.047 178.733 176.600 0.143 0.000 0.991 134 E CA 1.668 58.212 56.400 0.239 0.000 0.799 134 E CB 0.041 29.997 29.700 0.427 0.000 0.748 134 E HN 0.315 nan 8.360 nan 0.000 0.449 135 S N -0.194 115.516 115.700 0.017 0.000 2.368 135 S HA -0.139 4.332 4.470 0.003 0.000 0.225 135 S C 2.124 176.581 174.600 -0.239 0.000 1.030 135 S CA 1.350 59.385 58.200 -0.274 0.000 0.999 135 S CB -0.581 62.396 63.200 -0.372 0.000 0.844 135 S HN 0.172 nan 8.310 nan 0.000 0.459 136 V N 2.449 122.317 119.914 -0.076 0.000 2.343 136 V HA -0.061 4.061 4.120 0.003 0.000 0.247 136 V C 2.968 179.026 176.094 -0.061 0.000 1.051 136 V CA 1.842 64.127 62.300 -0.026 0.000 1.036 136 V CB -1.782 30.143 31.823 0.169 0.000 0.654 136 V HN 0.676 nan 8.190 nan 0.000 0.451 137 G N -0.157 108.655 108.800 0.020 0.000 2.529 137 G HA2 -0.242 3.719 3.960 0.003 0.000 0.219 137 G HA3 -0.242 3.719 3.960 0.003 0.000 0.219 137 G C 0.992 175.836 174.900 -0.094 0.000 1.177 137 G CA 1.151 46.289 45.100 0.064 0.000 0.773 137 G HN 0.458 nan 8.290 nan 0.000 0.573 141 Q N 1.188 120.916 119.800 -0.121 0.000 2.096 141 Q HA -0.058 4.284 4.340 0.003 0.000 0.204 141 Q C 1.959 177.914 176.000 -0.076 0.000 0.982 141 Q CA 1.599 57.376 55.803 -0.044 0.000 0.850 141 Q CB 0.019 28.766 28.738 0.015 0.000 0.901 141 Q HN 0.283 nan 8.270 nan 0.000 0.422 142 L N -0.770 120.328 121.223 -0.207 0.000 2.046 142 L HA -0.197 4.144 4.340 0.003 0.000 0.208 142 L C 2.093 178.943 176.870 -0.034 0.000 1.077 142 L CA 0.818 55.552 54.840 -0.177 0.000 0.747 142 L CB -0.428 41.458 42.059 -0.288 0.000 0.896 142 L HN 0.434 nan 8.230 nan 0.000 0.432 143 W N -0.048 121.247 121.300 -0.009 0.000 2.525 143 W HA -0.114 4.549 4.660 0.004 0.000 0.259 143 W C 2.906 179.426 176.519 0.002 0.000 1.253 143 W CA 1.129 58.477 57.345 0.005 0.000 1.262 143 W CB -1.332 28.140 29.460 0.020 0.000 1.122 143 W HN 0.363 nan 8.180 nan 0.000 0.607 144 S N 0.029 115.839 115.700 0.183 0.000 2.440 144 S HA -0.018 4.454 4.470 0.003 0.000 0.238 144 S C 1.958 176.596 174.600 0.063 0.000 1.010 144 S CA 1.580 59.842 58.200 0.105 0.000 0.972 144 S CB -0.601 62.639 63.200 0.066 0.000 0.774 144 S HN 0.468 nan 8.310 nan 0.000 0.501 145 G N 0.658 109.486 108.800 0.047 0.000 2.179 145 G HA2 -0.200 3.761 3.960 0.003 0.000 0.260 145 G HA3 -0.200 3.761 3.960 0.003 0.000 0.260 145 G C -0.341 174.513 174.900 -0.077 0.000 0.977 145 G CA 0.300 45.389 45.100 -0.018 0.000 0.641 145 G HN 0.597 nan 8.290 nan 0.000 0.533 146 D N -0.171 120.202 120.400 -0.045 0.000 2.340 146 D HA 0.464 5.106 4.640 0.003 0.000 0.251 146 D C 0.959 177.222 176.300 -0.062 0.000 1.080 146 D CA -0.622 53.347 54.000 -0.051 0.000 0.971 146 D CB 0.616 41.407 40.800 -0.015 0.000 1.137 146 D HN 0.235 nan 8.370 nan 0.000 0.475 147 R N 0.105 120.573 120.500 -0.053 0.000 2.522 147 R HA 0.236 4.578 4.340 0.003 0.000 0.284 147 R C -0.630 175.668 176.300 -0.003 0.000 1.032 147 R CA 0.045 56.126 56.100 -0.031 0.000 1.049 147 R CB 0.421 30.714 30.300 -0.012 0.000 0.956 147 R HN 0.117 nan 8.270 nan 0.000 0.422 148 V N 4.024 123.944 119.914 0.010 0.000 2.409 148 V HA 0.167 4.289 4.120 0.003 0.000 0.291 148 V C -0.596 175.538 176.094 0.067 0.000 1.020 148 V CA -0.762 61.563 62.300 0.040 0.000 0.848 148 V CB 1.840 33.682 31.823 0.031 0.000 0.990 148 V HN 0.691 nan 8.190 nan 0.000 0.430 149 D N 4.181 124.626 120.400 0.076 0.000 2.280 149 D HA 0.460 5.102 4.640 0.003 0.000 0.236 149 D C -0.960 175.424 176.300 0.140 0.000 1.082 149 D CA 0.061 54.111 54.000 0.084 0.000 0.834 149 D CB 1.993 42.815 40.800 0.037 0.000 1.100 149 D HN 0.399 nan 8.370 nan 0.000 0.486 150 F N 1.971 121.917 119.950 -0.007 0.000 2.539 150 F HA 0.215 4.743 4.527 0.002 0.000 0.328 150 F C -0.839 174.958 175.800 -0.004 0.000 1.148 150 F CA -0.837 57.159 58.000 -0.006 0.000 0.940 150 F CB 1.549 40.546 39.000 -0.004 0.000 1.194 150 F HN -0.015 nan 8.300 nan 0.000 0.438 151 D N 4.675 124.882 120.400 -0.322 0.000 2.460 151 D HA 0.351 4.993 4.640 0.003 0.000 0.268 151 D C 0.256 176.346 176.300 -0.349 0.000 1.153 151 D CA 0.015 53.895 54.000 -0.200 0.000 0.929 151 D CB 0.730 41.444 40.800 -0.144 0.000 1.015 151 D HN 0.683 nan 8.370 nan 0.000 0.502 152 G N 0.676 109.335 108.800 -0.236 0.000 2.543 152 G HA2 0.101 4.063 3.960 0.003 0.000 0.290 152 G HA3 0.101 4.063 3.960 0.003 0.000 0.290 152 G C 0.714 175.497 174.900 -0.196 0.000 1.310 152 G CA -0.390 44.610 45.100 -0.165 0.000 1.025 152 G HN 0.277 nan 8.290 nan 0.000 0.502 153 D N -1.210 118.980 120.400 -0.349 0.000 2.277 153 D HA 0.001 4.643 4.640 0.003 0.000 0.208 153 D C 1.203 176.977 176.300 -0.878 0.000 0.962 153 D CA 1.199 54.801 54.000 -0.663 0.000 0.865 153 D CB 0.309 40.555 40.800 -0.923 0.000 0.939 153 D HN 0.444 nan 8.370 nan 0.000 0.510 154 Y N -1.585 118.540 120.300 -0.292 0.000 2.589 154 Y HA 0.204 4.755 4.550 0.002 0.000 0.271 154 Y C 0.153 175.582 175.900 -0.785 0.000 1.107 154 Y CA -0.245 57.446 58.100 -0.683 0.000 1.273 154 Y CB 0.456 38.251 38.460 -1.108 0.000 1.266 154 Y HN -0.181 nan 8.280 nan 0.000 0.504 155 Y N -0.405 120.006 120.300 0.185 0.000 2.477 155 Y HA 0.784 5.336 4.550 0.002 0.000 0.347 155 Y C 0.273 176.304 175.900 0.219 0.000 0.981 155 Y CA -1.534 56.653 58.100 0.146 0.000 1.033 155 Y CB 1.260 39.753 38.460 0.054 0.000 1.245 155 Y HN -0.182 nan 8.280 nan 0.000 0.455 156 R N 1.846 122.522 120.500 0.294 0.000 2.803 156 R HA 0.970 5.312 4.340 0.003 0.000 0.276 156 R C -2.042 174.373 176.300 0.192 0.000 0.978 156 R CA -0.838 55.409 56.100 0.245 0.000 0.939 156 R CB 1.395 31.774 30.300 0.131 0.000 1.179 156 R HN 0.808 nan 8.270 nan 0.000 0.472 157 L N 0.652 121.995 121.223 0.199 0.000 2.482 157 L HA 0.799 5.141 4.340 0.003 0.000 0.263 157 L C -0.156 176.779 176.870 0.108 0.000 0.957 157 L CA -1.149 53.764 54.840 0.122 0.000 0.836 157 L CB 2.457 44.570 42.059 0.090 0.000 1.324 157 L HN 0.902 nan 8.230 nan 0.000 0.406 158 K N 1.101 121.545 120.400 0.074 0.000 2.572 158 K HA 0.615 4.937 4.320 0.003 0.000 0.244 158 K C 0.542 177.174 176.600 0.052 0.000 0.965 158 K CA -0.174 56.148 56.287 0.058 0.000 0.943 158 K CB 1.160 33.688 32.500 0.047 0.000 1.154 158 K HN 1.068 nan 8.250 nan 0.000 0.447 159 G N 0.294 109.123 108.800 0.049 0.000 2.176 159 G HA2 0.125 4.087 3.960 0.003 0.000 0.252 159 G HA3 0.125 4.087 3.960 0.003 0.000 0.252 159 G C 0.479 175.409 174.900 0.051 0.000 1.024 159 G CA 0.592 45.719 45.100 0.044 0.000 0.755 159 G HN 1.983 nan 8.290 nan 0.000 0.507 160 A N -0.377 122.471 122.820 0.046 0.000 2.388 160 A HA 0.794 5.116 4.320 0.003 0.000 0.257 160 A C 0.607 178.196 177.584 0.009 0.000 1.095 160 A CA 0.773 52.838 52.037 0.047 0.000 0.791 160 A CB 0.808 19.828 19.000 0.033 0.000 1.029 160 A HN 1.083 nan 8.150 nan 0.000 0.489 161 S N 0.846 116.551 115.700 0.008 0.000 2.548 161 S HA 0.563 5.035 4.470 0.003 0.000 0.286 161 S C -0.557 174.007 174.600 -0.059 0.000 1.098 161 S CA -0.366 57.748 58.200 -0.143 0.000 0.930 161 S CB 1.287 64.187 63.200 -0.500 0.000 1.070 161 S HN 0.560 nan 8.310 nan 0.000 0.480 162 I N 3.003 123.531 120.570 -0.071 0.000 2.304 162 I HA 0.208 4.380 4.170 0.003 0.000 0.291 162 I C -0.020 176.075 176.117 -0.036 0.000 1.018 162 I CA -0.280 61.050 61.300 0.051 0.000 1.260 162 I CB 0.701 38.776 38.000 0.124 0.000 1.390 162 I HN 0.761 nan 8.210 nan 0.000 0.475 163 Y N 2.766 123.101 120.300 0.058 0.000 2.395 163 Y HA -0.008 4.543 4.550 0.003 0.000 0.293 163 Y C 0.544 176.470 175.900 0.043 0.000 1.123 163 Y CA 0.606 58.733 58.100 0.045 0.000 1.227 163 Y CB 0.169 38.649 38.460 0.034 0.000 1.012 163 Y HN 0.436 nan 8.280 nan 0.000 0.552 164 D N 0.306 120.811 120.400 0.175 0.000 2.462 164 D HA 0.385 5.027 4.640 0.003 0.000 0.245 164 D C -1.272 175.079 176.300 0.086 0.000 1.122 164 D CA 0.045 54.107 54.000 0.104 0.000 0.864 164 D CB 2.384 43.232 40.800 0.080 0.000 1.098 164 D HN -0.147 nan 8.370 nan 0.000 0.541 165 V N 3.098 123.050 119.914 0.063 0.000 2.891 165 V HA 0.382 4.503 4.120 0.003 0.000 0.304 165 V C -2.624 173.480 176.094 0.017 0.000 1.171 165 V CA -1.672 60.661 62.300 0.056 0.000 0.943 165 V CB 2.559 34.457 31.823 0.125 0.000 1.037 165 V HN 0.233 nan 8.190 nan 0.000 0.427 166 P HA 0.323 nan 4.420 nan 0.000 0.269 166 P C 0.154 177.453 177.300 -0.002 0.000 1.209 166 P CA -0.060 63.027 63.100 -0.022 0.000 0.776 166 P CB 0.617 32.287 31.700 -0.049 0.000 0.876 167 D N 1.278 121.681 120.400 0.005 0.000 2.203 167 D HA -0.116 4.526 4.640 0.003 0.000 0.199 167 D C 1.752 178.066 176.300 0.022 0.000 0.997 167 D CA 1.790 55.800 54.000 0.016 0.000 0.863 167 D CB -0.323 40.485 40.800 0.014 0.000 0.928 167 D HN 0.571 nan 8.370 nan 0.000 0.458 168 G N -1.812 106.996 108.800 0.013 0.000 3.434 168 G HA2 0.468 4.430 3.960 0.003 0.000 0.258 168 G HA3 0.468 4.430 3.960 0.003 0.000 0.258 168 G C 0.844 175.754 174.900 0.017 0.000 1.128 168 G CA 0.288 45.400 45.100 0.021 0.000 0.792 168 G HN 0.539 nan 8.290 nan 0.000 0.539 169 G N -0.544 108.256 108.800 -0.000 0.000 2.552 169 G HA2 -0.146 3.815 3.960 0.003 0.000 0.265 169 G HA3 -0.146 3.815 3.960 0.003 0.000 0.265 169 G C -0.442 174.287 174.900 -0.284 0.000 1.234 169 G CA 0.057 45.116 45.100 -0.068 0.000 0.944 169 G HN 0.953 nan 8.290 nan 0.000 0.568 170 V N 2.856 122.442 119.914 -0.546 0.000 2.525 170 V HA 0.560 4.682 4.120 0.003 0.000 0.299 170 V C -1.897 173.996 176.094 -0.334 0.000 1.034 170 V CA -0.807 61.077 62.300 -0.692 0.000 0.863 170 V CB 2.018 32.883 31.823 -1.597 0.000 0.999 170 V HN 0.768 nan 8.190 nan 0.000 0.423 171 P HA 0.276 nan 4.420 nan 0.000 0.271 171 P C -0.865 176.578 177.300 0.239 0.000 1.218 171 P CA -0.066 63.115 63.100 0.134 0.000 0.780 171 P CB 1.163 33.013 31.700 0.250 0.000 0.901 172 V N 3.676 123.754 119.914 0.272 0.000 2.448 172 V HA 0.322 4.444 4.120 0.003 0.000 0.295 172 V C -0.432 175.863 176.094 0.334 0.000 1.025 172 V CA -0.565 61.922 62.300 0.311 0.000 0.859 172 V CB 0.761 32.734 31.823 0.251 0.000 0.988 172 V HN 0.432 nan 8.190 nan 0.000 0.431 173 Y N 4.421 124.787 120.300 0.111 0.000 2.360 173 Y HA 0.650 5.202 4.550 0.003 0.000 0.337 173 Y C 0.090 176.031 175.900 0.068 0.000 1.039 173 Y CA -0.797 57.325 58.100 0.037 0.000 1.109 173 Y CB 2.042 40.463 38.460 -0.065 0.000 1.201 173 Y HN 0.478 nan 8.280 nan 0.000 0.458 174 I N 3.367 124.033 120.570 0.160 0.000 2.389 174 I HA 0.461 4.633 4.170 0.003 0.000 0.288 174 I C -0.254 175.920 176.117 0.096 0.000 0.999 174 I CA -0.638 60.762 61.300 0.167 0.000 1.129 174 I CB 1.490 39.599 38.000 0.182 0.000 1.288 174 I HN 0.629 nan 8.210 nan 0.000 0.444 175 A N 5.381 128.242 122.820 0.068 0.000 2.363 175 A HA 0.845 5.167 4.320 0.003 0.000 0.270 175 A C -0.134 177.474 177.584 0.041 0.000 1.121 175 A CA -0.252 51.764 52.037 -0.035 0.000 0.800 175 A CB 0.571 19.571 19.000 -0.001 0.000 1.052 175 A HN 0.817 nan 8.150 nan 0.000 0.493 176 A N 1.504 124.327 122.820 0.005 0.000 2.398 176 A HA 0.644 4.966 4.320 0.003 0.000 0.301 176 A C 0.618 178.246 177.584 0.073 0.000 1.041 176 A CA 0.011 52.117 52.037 0.115 0.000 0.711 176 A CB 1.254 20.441 19.000 0.311 0.000 1.240 176 A HN 1.532 nan 8.150 nan 0.000 0.420 177 G N 0.869 109.691 108.800 0.035 0.000 2.921 177 G HA2 0.465 4.427 3.960 0.003 0.000 0.213 177 G HA3 0.465 4.427 3.960 0.003 0.000 0.213 177 G C 0.561 175.444 174.900 -0.027 0.000 1.143 177 G CA 0.713 45.820 45.100 0.011 0.000 0.764 177 G HN 1.346 nan 8.290 nan 0.000 0.542 178 G N -0.634 108.140 108.800 -0.044 0.000 2.766 178 G HA2 0.571 4.533 3.960 0.003 0.000 0.288 178 G HA3 0.571 4.533 3.960 0.003 0.000 0.288 178 G C -1.840 173.034 174.900 -0.044 0.000 1.408 178 G CA -0.710 44.342 45.100 -0.080 0.000 0.852 178 G HN -0.162 nan 8.290 nan 0.000 0.487 179 P HA -0.103 nan 4.420 nan 0.000 0.216 179 P C 1.926 179.232 177.300 0.010 0.000 1.150 179 P CA 1.851 64.938 63.100 -0.021 0.000 0.837 179 P CB 0.141 31.824 31.700 -0.030 0.000 0.786 180 A N -0.044 122.772 122.820 -0.007 0.000 1.902 180 A HA -0.115 4.207 4.320 0.003 0.000 0.217 180 A C 2.434 180.034 177.584 0.027 0.000 1.181 180 A CA 2.033 54.114 52.037 0.073 0.000 0.623 180 A CB -1.518 17.560 19.000 0.131 0.000 0.818 180 A HN 0.110 nan 8.150 nan 0.000 0.443 181 V N -0.545 119.280 119.914 -0.149 0.000 2.649 181 V HA -0.064 4.057 4.120 0.003 0.000 0.248 181 V C 2.940 179.148 176.094 0.191 0.000 1.054 181 V CA 1.305 63.523 62.300 -0.137 0.000 1.073 181 V CB -1.003 30.700 31.823 -0.199 0.000 0.699 181 V HN 0.587 nan 8.190 nan 0.000 0.463 182 A N 0.148 123.062 122.820 0.156 0.000 1.940 182 A HA -0.282 4.040 4.320 0.003 0.000 0.219 182 A C 2.341 179.953 177.584 0.046 0.000 1.176 182 A CA 2.309 54.425 52.037 0.131 0.000 0.631 182 A CB -0.436 18.581 19.000 0.028 0.000 0.814 182 A HN 0.500 nan 8.150 nan 0.000 0.446 183 K N -1.835 118.625 120.400 0.100 0.000 2.025 183 K HA -0.189 4.133 4.320 0.003 0.000 0.207 183 K C 1.956 178.664 176.600 0.179 0.000 1.049 183 K CA 1.561 57.912 56.287 0.105 0.000 0.933 183 K CB -0.423 32.156 32.500 0.133 0.000 0.714 183 K HN 0.463 nan 8.250 nan 0.000 0.438 184 Y N 1.303 121.726 120.300 0.204 0.000 2.102 184 Y HA -0.326 4.226 4.550 0.003 0.000 0.280 184 Y C 1.975 177.978 175.900 0.172 0.000 1.178 184 Y CA 1.763 60.012 58.100 0.248 0.000 1.146 184 Y CB -0.713 38.042 38.460 0.493 0.000 0.968 184 Y HN 0.194 nan 8.280 nan 0.000 0.504 185 A N -0.134 122.698 122.820 0.020 0.000 1.902 185 A HA -0.078 4.244 4.320 0.003 0.000 0.217 185 A C 2.563 180.079 177.584 -0.114 0.000 1.181 185 A CA 1.715 53.714 52.037 -0.062 0.000 0.623 185 A CB -1.675 17.468 19.000 0.238 0.000 0.818 185 A HN 0.590 nan 8.150 nan 0.000 0.443 186 G N -0.743 107.999 108.800 -0.096 0.000 2.442 186 G HA2 -0.230 3.732 3.960 0.003 0.000 0.219 186 G HA3 -0.230 3.732 3.960 0.003 0.000 0.219 186 G C 1.786 176.636 174.900 -0.084 0.000 1.141 186 G CA 0.913 45.950 45.100 -0.105 0.000 0.763 186 G HN 0.551 nan 8.290 nan 0.000 0.554 187 R N -0.067 120.391 120.500 -0.071 0.000 2.073 187 R HA 0.143 4.484 4.340 0.003 0.000 0.229 187 R C 2.503 178.746 176.300 -0.094 0.000 1.120 187 R CA 1.306 57.376 56.100 -0.050 0.000 0.967 187 R CB -0.071 30.240 30.300 0.019 0.000 0.862 187 R HN 0.391 nan 8.270 nan 0.000 0.436 188 A N -0.332 122.354 122.820 -0.222 0.000 2.242 188 A HA 0.285 4.607 4.320 0.003 0.000 0.205 188 A C 0.815 178.278 177.584 -0.202 0.000 1.353 188 A CA 0.196 52.087 52.037 -0.244 0.000 1.005 188 A CB 0.629 19.359 19.000 -0.449 0.000 1.127 188 A HN 0.287 nan 8.150 nan 0.000 0.498 189 G N -0.297 108.373 108.800 -0.218 0.000 2.420 189 G HA2 0.410 4.371 3.960 0.003 0.000 0.284 189 G HA3 0.410 4.371 3.960 0.003 0.000 0.284 189 G C -0.256 174.565 174.900 -0.132 0.000 1.177 189 G CA -0.105 44.910 45.100 -0.142 0.000 0.841 189 G HN 0.110 nan 8.290 nan 0.000 0.527 190 D N 0.566 120.886 120.400 -0.133 0.000 2.317 190 D HA 0.081 4.722 4.640 0.003 0.000 0.211 190 D C 1.227 177.241 176.300 -0.477 0.000 0.966 190 D CA 1.061 54.951 54.000 -0.184 0.000 0.876 190 D CB 0.704 41.472 40.800 -0.054 0.000 0.927 190 D HN 0.501 nan 8.370 nan 0.000 0.519 191 G N 0.055 108.452 108.800 -0.672 0.000 2.704 191 G HA2 0.437 4.398 3.960 0.003 0.000 0.293 191 G HA3 0.437 4.398 3.960 0.003 0.000 0.293 191 G C -2.069 172.594 174.900 -0.396 0.000 1.421 191 G CA -0.709 43.692 45.100 -1.165 0.000 0.870 191 G HN -0.006 nan 8.290 nan 0.000 0.492 192 F N 1.184 120.925 119.950 -0.349 0.000 2.547 192 F HA 0.801 5.329 4.527 0.003 0.000 0.316 192 F C -1.062 174.729 175.800 -0.014 0.000 1.121 192 F CA -1.397 56.537 58.000 -0.110 0.000 0.911 192 F CB 1.564 40.518 39.000 -0.077 0.000 1.179 192 F HN 0.349 nan 8.300 nan 0.000 0.443 193 I N 6.439 126.587 120.570 -0.704 0.000 2.433 193 I HA 0.544 4.716 4.170 0.003 0.000 0.292 193 I C -0.594 174.993 176.117 -0.882 0.000 1.001 193 I CA -0.582 60.357 61.300 -0.603 0.000 1.119 193 I CB 1.470 39.351 38.000 -0.199 0.000 1.289 193 I HN 0.914 nan 8.210 nan 0.000 0.438 194 C N 2.028 120.979 119.300 -0.581 0.000 3.318 194 C HA 0.936 5.397 4.460 0.003 0.000 0.329 194 C C -0.006 174.892 174.990 -0.153 0.000 1.449 194 C CA -0.563 58.279 59.018 -0.292 0.000 1.397 194 C CB 1.402 29.090 27.740 -0.087 0.000 1.810 194 C HN 0.822 nan 8.230 nan 0.000 0.449 195 T N -0.627 113.898 114.554 -0.049 0.000 2.924 195 T HA 0.757 5.108 4.350 0.003 0.000 0.291 195 T C -0.016 174.657 174.700 -0.045 0.000 1.045 195 T CA 0.220 62.251 62.100 -0.115 0.000 1.015 195 T CB 1.288 70.077 68.868 -0.132 0.000 1.103 195 T HN 1.850 nan 8.240 nan 0.000 0.496 196 S N -0.016 115.517 115.700 -0.277 0.000 2.645 196 S HA 0.587 5.059 4.470 0.003 0.000 0.266 196 S C 1.381 175.967 174.600 -0.024 0.000 1.258 196 S CA 0.067 58.061 58.200 -0.344 0.000 0.990 196 S CB 0.109 62.853 63.200 -0.760 0.000 0.967 196 S HN 2.486 nan 8.310 nan 0.000 0.556 197 G N 0.667 109.595 108.800 0.215 0.000 2.136 197 G HA2 -0.226 3.736 3.960 0.003 0.000 0.242 197 G HA3 -0.226 3.736 3.960 0.003 0.000 0.242 197 G C 0.238 175.250 174.900 0.188 0.000 0.989 197 G CA 0.407 45.611 45.100 0.173 0.000 0.682 197 G HN 0.737 nan 8.290 nan 0.000 0.522 198 K N 0.267 120.850 120.400 0.306 0.000 2.397 198 K HA 0.489 4.811 4.320 0.003 0.000 0.202 198 K C 1.011 177.664 176.600 0.088 0.000 1.022 198 K CA 0.273 56.636 56.287 0.127 0.000 1.141 198 K CB 0.759 33.272 32.500 0.022 0.000 0.857 198 K HN 1.492 nan 8.250 nan 0.000 0.514 199 G N 1.907 110.858 108.800 0.252 0.000 2.911 199 G HA2 -0.198 3.764 3.960 0.003 0.000 0.686 199 G HA3 -0.198 3.764 3.960 0.003 0.000 0.686 199 G C 0.195 175.155 174.900 0.101 0.000 1.136 199 G CA -0.416 44.770 45.100 0.144 0.000 0.764 199 G HN 0.248 nan 8.290 nan 0.000 0.626 200 E N 0.663 120.878 120.200 0.025 0.000 2.114 200 E HA -0.250 4.102 4.350 0.003 0.000 0.199 200 E C 2.110 178.445 176.600 -0.441 0.000 1.008 200 E CA 2.297 58.452 56.400 -0.408 0.000 0.810 200 E CB -0.003 29.458 29.700 -0.398 0.000 0.739 200 E HN 0.649 nan 8.360 nan 0.000 0.456 201 E N 0.670 120.707 120.200 -0.270 0.000 2.070 201 E HA -0.222 4.130 4.350 0.003 0.000 0.197 201 E C 1.972 178.407 176.600 -0.275 0.000 1.004 201 E CA 1.120 57.377 56.400 -0.239 0.000 0.805 201 E CB -0.469 29.137 29.700 -0.157 0.000 0.744 201 E HN 0.259 nan 8.360 nan 0.000 0.451 202 L N -0.134 120.880 121.223 -0.347 0.000 2.043 202 L HA -0.244 4.098 4.340 0.003 0.000 0.212 202 L C 1.841 178.421 176.870 -0.484 0.000 1.075 202 L CA 1.847 56.409 54.840 -0.464 0.000 0.752 202 L CB -0.482 41.201 42.059 -0.628 0.000 0.891 202 L HN 0.174 nan 8.230 nan 0.000 0.432 203 Y N -0.866 119.366 120.300 -0.114 0.000 2.176 203 Y HA -0.094 4.457 4.550 0.003 0.000 0.291 203 Y C 2.804 178.612 175.900 -0.153 0.000 1.122 203 Y CA 1.499 59.569 58.100 -0.051 0.000 1.128 203 Y CB -1.515 37.006 38.460 0.100 0.000 1.005 203 Y HN 0.319 nan 8.280 nan 0.000 0.509 204 T N -2.014 112.398 114.554 -0.236 0.000 2.896 204 T HA -0.072 4.279 4.350 0.003 0.000 0.263 204 T C 1.376 175.982 174.700 -0.156 0.000 1.050 204 T CA 1.534 63.484 62.100 -0.250 0.000 1.140 204 T CB -0.192 68.413 68.868 -0.437 0.000 0.877 204 T HN 0.405 nan 8.240 nan 0.000 0.457 205 E N 0.310 120.412 120.200 -0.164 0.000 2.340 205 E HA 0.119 4.470 4.350 0.003 0.000 0.198 205 E C 1.976 178.518 176.600 -0.097 0.000 0.961 205 E CA 0.193 56.521 56.400 -0.120 0.000 0.905 205 E CB 0.367 29.994 29.700 -0.121 0.000 0.884 205 E HN 0.409 nan 8.360 nan 0.000 0.491 206 K N 0.379 120.715 120.400 -0.107 0.000 2.313 206 K HA 0.226 4.547 4.320 0.003 0.000 0.215 206 K C 1.400 177.960 176.600 -0.066 0.000 1.109 206 K CA 0.003 56.238 56.287 -0.086 0.000 0.895 206 K CB -0.035 32.404 32.500 -0.101 0.000 1.234 206 K HN -0.014 nan 8.250 nan 0.000 0.463 210 A N 0.361 123.131 122.820 -0.082 0.000 1.930 210 A HA -0.003 4.319 4.320 0.003 0.000 0.217 210 A C 2.068 179.588 177.584 -0.107 0.000 1.175 210 A CA 2.023 54.019 52.037 -0.069 0.000 0.627 210 A CB -0.932 18.039 19.000 -0.048 0.000 0.815 210 A HN 0.038 nan 8.150 nan 0.000 0.443 211 V N 0.275 120.061 119.914 -0.213 0.000 2.237 211 V HA -0.298 3.824 4.120 0.003 0.000 0.245 211 V C 2.593 178.593 176.094 -0.158 0.000 1.046 211 V CA 2.276 64.411 62.300 -0.276 0.000 1.007 211 V CB -0.924 30.582 31.823 -0.528 0.000 0.638 211 V HN 0.532 nan 8.190 nan 0.000 0.445 212 R N -0.234 120.188 120.500 -0.129 0.000 2.117 212 R HA -0.245 4.097 4.340 0.003 0.000 0.243 212 R C 2.389 178.658 176.300 -0.052 0.000 1.143 212 R CA 1.968 58.022 56.100 -0.077 0.000 0.968 212 R CB -0.367 29.898 30.300 -0.058 0.000 0.863 212 R HN 0.649 nan 8.270 nan 0.000 0.444 213 E N -0.090 120.082 120.200 -0.046 0.000 2.107 213 E HA -0.103 4.249 4.350 0.003 0.000 0.191 213 E C 2.075 178.668 176.600 -0.011 0.000 0.982 213 E CA 0.966 57.353 56.400 -0.023 0.000 0.809 213 E CB -0.083 29.608 29.700 -0.015 0.000 0.756 213 E HN 0.417 nan 8.360 nan 0.000 0.459 214 G N 1.148 109.940 108.800 -0.014 0.000 2.446 214 G HA2 -0.308 3.654 3.960 0.003 0.000 0.217 214 G HA3 -0.308 3.654 3.960 0.003 0.000 0.217 214 G C 1.659 176.550 174.900 -0.016 0.000 1.168 214 G CA 1.212 46.312 45.100 0.001 0.000 0.771 214 G HN 0.407 nan 8.290 nan 0.000 0.551 215 A N 1.344 124.141 122.820 -0.039 0.000 1.865 215 A HA 0.147 4.469 4.320 0.003 0.000 0.217 215 A C 2.884 180.455 177.584 -0.021 0.000 1.191 215 A CA 2.728 54.743 52.037 -0.038 0.000 0.623 215 A CB -1.083 17.887 19.000 -0.050 0.000 0.826 215 A HN 0.964 nan 8.150 nan 0.000 0.444 216 A N -0.128 122.681 122.820 -0.019 0.000 1.873 216 A HA 0.026 4.348 4.320 0.003 0.000 0.218 216 A C 2.563 180.146 177.584 -0.002 0.000 1.193 216 A CA 2.757 54.788 52.037 -0.010 0.000 0.629 216 A CB -1.279 17.716 19.000 -0.010 0.000 0.826 216 A HN 1.299 nan 8.150 nan 0.000 0.447 217 A N -0.633 122.189 122.820 0.003 0.000 1.948 217 A HA 0.116 4.438 4.320 0.003 0.000 0.220 217 A C 2.168 179.760 177.584 0.013 0.000 1.177 217 A CA 2.197 54.241 52.037 0.013 0.000 0.636 217 A CB -0.756 18.259 19.000 0.025 0.000 0.815 217 A HN 1.309 nan 8.150 nan 0.000 0.449 218 A N -1.611 121.214 122.820 0.008 0.000 2.415 218 A HA 0.368 4.690 4.320 0.003 0.000 0.248 218 A C 0.324 177.909 177.584 0.002 0.000 1.299 218 A CA 0.584 52.625 52.037 0.008 0.000 0.899 218 A CB -0.152 18.850 19.000 0.004 0.000 0.997 218 A HN 0.403 nan 8.150 nan 0.000 0.506 219 D N -0.335 120.065 120.400 0.000 0.000 2.837 219 D HA -0.148 4.494 4.640 0.003 0.000 0.230 219 D C 0.031 176.328 176.300 -0.005 0.000 1.152 219 D CA 1.091 55.090 54.000 -0.001 0.000 0.736 219 D CB -0.793 40.008 40.800 0.002 0.000 1.084 219 D HN 0.656 nan 8.370 nan 0.000 0.429 220 R N 0.217 120.711 120.500 -0.010 0.000 2.540 220 R HA 0.425 4.767 4.340 0.003 0.000 0.287 220 R C 0.421 176.711 176.300 -0.017 0.000 0.980 220 R CA -0.562 55.529 56.100 -0.014 0.000 0.966 220 R CB 1.527 31.813 30.300 -0.023 0.000 1.106 220 R HN -0.008 nan 8.270 nan 0.000 0.480 221 S N 1.111 116.802 115.700 -0.016 0.000 2.525 221 S HA -0.027 4.445 4.470 0.003 0.000 0.285 221 S C 1.153 175.738 174.600 -0.026 0.000 1.283 221 S CA -0.494 57.697 58.200 -0.017 0.000 1.072 221 S CB 0.970 64.163 63.200 -0.012 0.000 0.867 221 S HN 0.501 nan 8.310 nan 0.000 0.492 222 V N 4.465 124.361 119.914 -0.028 0.000 2.667 222 V HA -0.044 4.078 4.120 0.003 0.000 0.252 222 V C 1.597 177.672 176.094 -0.031 0.000 1.065 222 V CA 2.039 64.316 62.300 -0.039 0.000 1.083 222 V CB -0.633 31.164 31.823 -0.043 0.000 0.692 222 V HN 0.931 nan 8.190 nan 0.000 0.468 223 D N 0.711 121.100 120.400 -0.018 0.000 2.221 223 D HA -0.112 4.530 4.640 0.003 0.000 0.204 223 D C 2.022 178.315 176.300 -0.013 0.000 0.982 223 D CA 1.474 55.468 54.000 -0.010 0.000 0.857 223 D CB -0.479 40.318 40.800 -0.004 0.000 0.934 223 D HN 0.566 nan 8.370 nan 0.000 0.475 224 G N -0.126 108.662 108.800 -0.020 0.000 2.572 224 G HA2 0.001 3.963 3.960 0.003 0.000 0.216 224 G HA3 0.001 3.963 3.960 0.003 0.000 0.216 224 G C 0.740 175.613 174.900 -0.045 0.000 1.133 224 G CA -0.161 44.925 45.100 -0.025 0.000 0.791 224 G HN 0.226 nan 8.290 nan 0.000 0.538 225 I N 1.370 121.905 120.570 -0.058 0.000 2.325 225 I HA 0.126 4.298 4.170 0.003 0.000 0.291 225 I C -0.542 175.523 176.117 -0.086 0.000 1.019 225 I CA -0.846 60.395 61.300 -0.098 0.000 1.302 225 I CB 1.398 39.340 38.000 -0.097 0.000 1.401 225 I HN -0.171 nan 8.210 nan 0.000 0.485 226 D N 7.246 127.550 120.400 -0.160 0.000 2.389 226 D HA 0.079 4.721 4.640 0.003 0.000 0.263 226 D C -0.068 176.210 176.300 -0.037 0.000 1.255 226 D CA 0.524 54.472 54.000 -0.087 0.000 0.914 226 D CB 0.543 41.295 40.800 -0.080 0.000 1.116 226 D HN 0.383 nan 8.370 nan 0.000 0.502 230 E N 7.722 127.737 120.200 -0.308 0.000 2.052 230 E HA 0.324 4.676 4.350 0.003 0.000 0.283 230 E C -0.627 175.727 176.600 -0.411 0.000 1.071 230 E CA -0.552 55.650 56.400 -0.329 0.000 0.851 230 E CB 0.900 30.448 29.700 -0.254 0.000 1.066 230 E HN 0.277 nan 8.360 nan 0.000 0.396 231 I N 3.919 124.202 120.570 -0.478 0.000 2.347 231 I HA 0.019 4.191 4.170 0.003 0.000 0.294 231 I C 0.452 176.394 176.117 -0.291 0.000 1.090 231 I CA -0.139 60.890 61.300 -0.452 0.000 1.314 231 I CB -0.010 37.714 38.000 -0.460 0.000 1.423 231 I HN 0.304 nan 8.210 nan 0.000 0.503 232 K N 7.086 127.215 120.400 -0.452 0.000 2.294 232 K HA 0.314 4.636 4.320 0.003 0.000 0.288 232 K C -0.232 176.271 176.600 -0.161 0.000 1.072 232 K CA 0.114 55.964 56.287 -0.729 0.000 0.960 232 K CB 0.594 32.152 32.500 -1.570 0.000 1.043 232 K HN 0.512 nan 8.250 nan 0.000 0.455 233 I N 1.218 121.909 120.570 0.201 0.000 2.466 233 I HA 0.121 4.293 4.170 0.003 0.000 0.289 233 I C -0.806 175.541 176.117 0.383 0.000 1.026 233 I CA -0.241 61.274 61.300 0.359 0.000 1.078 233 I CB 1.750 39.986 38.000 0.394 0.000 1.249 233 I HN 0.325 nan 8.210 nan 0.000 0.429 234 S N 7.092 123.008 115.700 0.361 0.000 2.475 234 S HA 0.335 4.806 4.470 0.003 0.000 0.249 234 S C -1.138 173.605 174.600 0.238 0.000 1.298 234 S CA -0.350 57.960 58.200 0.183 0.000 1.125 234 S CB -0.079 63.123 63.200 0.002 0.000 1.054 234 S HN 0.532 nan 8.310 nan 0.000 0.484 235 Y N 3.557 123.968 120.300 0.186 0.000 2.328 235 Y HA 0.631 5.182 4.550 0.003 0.000 0.337 235 Y C -0.306 175.687 175.900 0.155 0.000 1.008 235 Y CA -0.562 57.644 58.100 0.178 0.000 1.129 235 Y CB 0.838 39.429 38.460 0.217 0.000 1.185 235 Y HN 0.480 nan 8.280 nan 0.000 0.476 236 D N 8.065 128.184 120.400 -0.468 0.000 2.937 236 D HA 0.166 4.808 4.640 0.003 0.000 0.215 236 D C -2.370 173.653 176.300 -0.461 0.000 1.274 236 D CA -1.590 52.173 54.000 -0.396 0.000 0.869 236 D CB 2.980 43.702 40.800 -0.131 0.000 1.675 236 D HN 0.286 nan 8.370 nan 0.000 0.538 237 P HA -0.106 nan 4.420 nan 0.000 0.219 237 P C 0.288 177.508 177.300 -0.133 0.000 1.146 237 P CA 0.813 63.770 63.100 -0.239 0.000 0.808 237 P CB 0.353 31.970 31.700 -0.138 0.000 0.779 238 D N 0.812 121.147 120.400 -0.110 0.000 2.393 238 D HA 0.078 4.720 4.640 0.003 0.000 0.232 238 D C -1.336 174.927 176.300 -0.062 0.000 1.192 238 D CA -2.503 51.458 54.000 -0.064 0.000 0.882 238 D CB 0.808 41.581 40.800 -0.044 0.000 1.038 238 D HN 0.074 nan 8.370 nan 0.000 0.499 239 P HA -0.101 nan 4.420 nan 0.000 0.226 239 P C 1.020 178.308 177.300 -0.020 0.000 1.153 239 P CA 0.652 63.734 63.100 -0.031 0.000 0.777 239 P CB 0.604 32.296 31.700 -0.014 0.000 0.794 240 E N -0.692 119.496 120.200 -0.020 0.000 2.076 240 E HA -0.088 4.264 4.350 0.003 0.000 0.190 240 E C 1.856 178.444 176.600 -0.019 0.000 0.979 240 E CA 0.309 56.700 56.400 -0.015 0.000 0.807 240 E CB -0.245 29.447 29.700 -0.012 0.000 0.761 240 E HN -0.006 nan 8.360 nan 0.000 0.454 241 L N 1.317 122.526 121.223 -0.023 0.000 2.046 241 L HA -0.009 4.333 4.340 0.003 0.000 0.208 241 L C 1.223 178.075 176.870 -0.030 0.000 1.077 241 L CA 1.360 56.187 54.840 -0.023 0.000 0.747 241 L CB -1.147 40.899 42.059 -0.021 0.000 0.896 241 L HN 0.001 nan 8.230 nan 0.000 0.432 245 N N 1.262 119.918 118.700 -0.073 0.000 2.430 245 N HA -0.084 4.658 4.740 0.003 0.000 0.186 245 N C 1.513 176.926 175.510 -0.162 0.000 1.032 245 N CA 1.835 54.837 53.050 -0.080 0.000 0.893 245 N CB -0.280 38.164 38.487 -0.070 0.000 0.957 245 N HN 0.588 nan 8.380 nan 0.000 0.442 246 T N -2.336 112.053 114.554 -0.276 0.000 3.088 246 T HA 0.037 4.389 4.350 0.003 0.000 0.259 246 T C 1.846 176.435 174.700 -0.185 0.000 1.122 246 T CA 0.256 62.068 62.100 -0.480 0.000 1.095 246 T CB 0.162 68.607 68.868 -0.704 0.000 0.930 246 T HN -0.052 nan 8.240 nan 0.000 0.508 247 R N 1.213 121.662 120.500 -0.085 0.000 2.113 247 R HA -0.100 4.241 4.340 0.003 0.000 0.244 247 R C 1.824 178.097 176.300 -0.045 0.000 1.142 247 R CA 1.794 57.868 56.100 -0.044 0.000 0.953 247 R CB -1.626 28.657 30.300 -0.028 0.000 0.860 247 R HN 0.487 nan 8.270 nan 0.000 0.438 248 F N -0.782 119.071 119.950 -0.162 0.000 2.154 248 F HA -0.141 4.387 4.527 0.003 0.000 0.301 248 F C 0.904 176.437 175.800 -0.445 0.000 1.087 248 F CA 1.663 59.469 58.000 -0.323 0.000 1.274 248 F CB -0.219 38.528 39.000 -0.422 0.000 1.009 248 F HN 0.113 nan 8.300 nan 0.000 0.485 249 W N -0.046 121.252 121.300 -0.003 0.000 3.400 249 W HA 0.377 5.039 4.660 0.003 0.000 0.347 249 W C 1.983 178.473 176.519 -0.049 0.000 1.218 249 W CA 0.274 57.623 57.345 0.006 0.000 1.837 249 W CB -0.745 28.830 29.460 0.191 0.000 1.067 249 W HN 0.070 nan 8.180 nan 0.000 0.701 250 A N 1.446 124.259 122.820 -0.011 0.000 1.917 250 A HA -0.211 4.111 4.320 0.003 0.000 0.219 250 A C -0.212 177.338 177.584 -0.058 0.000 1.182 250 A CA 1.641 53.664 52.037 -0.023 0.000 0.633 250 A CB -1.695 17.258 19.000 -0.078 0.000 0.819 250 A HN 0.115 nan 8.150 nan 0.000 0.448 251 P HA -0.120 nan 4.420 nan 0.000 0.218 251 P C 1.042 178.148 177.300 -0.323 0.000 1.148 251 P CA 0.653 63.635 63.100 -0.196 0.000 0.822 251 P CB -0.072 31.521 31.700 -0.178 0.000 0.784 252 L N -1.283 119.762 121.223 -0.297 0.000 2.549 252 L HA -0.022 4.320 4.340 0.003 0.000 0.229 252 L C 1.806 178.607 176.870 -0.116 0.000 1.158 252 L CA 1.626 56.301 54.840 -0.275 0.000 0.842 252 L CB -1.470 40.523 42.059 -0.110 0.000 0.952 252 L HN -0.102 nan 8.230 nan 0.000 0.452 253 S N -1.245 114.429 115.700 -0.042 0.000 2.575 253 S HA 0.256 4.727 4.470 0.003 0.000 0.215 253 S C 0.901 175.484 174.600 -0.028 0.000 0.966 253 S CA -0.285 57.914 58.200 -0.002 0.000 0.911 253 S CB 0.044 63.276 63.200 0.053 0.000 0.780 253 S HN 0.170 nan 8.310 nan 0.000 0.514 254 L N 1.831 123.017 121.223 -0.062 0.000 2.479 254 L HA 0.236 4.578 4.340 0.003 0.000 0.248 254 L C 1.269 178.111 176.870 -0.048 0.000 1.205 254 L CA -0.616 54.195 54.840 -0.048 0.000 0.817 254 L CB -0.012 42.019 42.059 -0.048 0.000 1.162 254 L HN 0.153 nan 8.230 nan 0.000 0.486 255 T N -2.012 112.518 114.554 -0.039 0.000 2.802 255 T HA 0.228 4.579 4.350 0.003 0.000 0.305 255 T C 1.107 175.775 174.700 -0.053 0.000 1.053 255 T CA -0.185 61.890 62.100 -0.042 0.000 1.058 255 T CB 1.165 70.008 68.868 -0.042 0.000 0.988 255 T HN 0.650 nan 8.240 nan 0.000 0.539 256 A N 0.823 123.620 122.820 -0.038 0.000 1.873 256 A HA -0.148 4.174 4.320 0.003 0.000 0.218 256 A C 2.295 179.745 177.584 -0.223 0.000 1.193 256 A CA 2.233 54.264 52.037 -0.011 0.000 0.629 256 A CB -1.378 17.662 19.000 0.066 0.000 0.826 256 A HN 1.067 nan 8.150 nan 0.000 0.447 257 E N -0.067 119.964 120.200 -0.282 0.000 2.049 257 E HA -0.285 4.067 4.350 0.003 0.000 0.198 257 E C 2.156 178.531 176.600 -0.375 0.000 1.007 257 E CA 2.203 58.316 56.400 -0.477 0.000 0.809 257 E CB -0.333 29.271 29.700 -0.161 0.000 0.749 257 E HN 0.756 nan 8.360 nan 0.000 0.450 258 Q N -0.022 119.680 119.800 -0.163 0.000 2.050 258 Q HA -0.167 4.175 4.340 0.003 0.000 0.202 258 Q C 2.283 178.279 176.000 -0.007 0.000 0.980 258 Q CA 1.731 57.492 55.803 -0.069 0.000 0.840 258 Q CB -0.167 28.555 28.738 -0.027 0.000 0.898 258 Q HN 0.212 nan 8.270 nan 0.000 0.424 259 K N 0.116 120.534 120.400 0.029 0.000 2.147 259 K HA -0.184 4.137 4.320 0.003 0.000 0.205 259 K C 1.775 178.580 176.600 0.341 0.000 1.049 259 K CA 1.600 58.054 56.287 0.279 0.000 0.936 259 K CB -0.121 32.493 32.500 0.191 0.000 0.722 259 K HN 0.514 nan 8.250 nan 0.000 0.446 260 H N -2.414 116.779 119.070 0.205 0.000 2.622 260 H HA 0.290 4.848 4.556 0.003 0.000 0.269 260 H C 1.159 176.516 175.328 0.049 0.000 0.977 260 H CA 0.216 56.365 56.048 0.168 0.000 1.179 260 H CB 0.506 30.419 29.762 0.253 0.000 1.458 260 H HN -0.113 nan 8.280 nan 0.000 0.531 261 S N 0.012 115.736 115.700 0.041 0.000 2.554 261 S HA 0.291 4.762 4.470 0.003 0.000 0.227 261 S C 0.600 175.124 174.600 -0.128 0.000 1.050 261 S CA -0.421 57.767 58.200 -0.021 0.000 0.927 261 S CB 0.580 63.858 63.200 0.129 0.000 0.859 261 S HN 0.218 nan 8.310 nan 0.000 0.494 262 I N 4.297 124.822 120.570 -0.075 0.000 2.581 262 I HA 0.004 4.176 4.170 0.003 0.000 0.285 262 I C 0.712 176.748 176.117 -0.135 0.000 1.129 262 I CA -0.080 61.178 61.300 -0.069 0.000 1.397 262 I CB 0.708 38.706 38.000 -0.003 0.000 1.399 262 I HN 0.238 nan 8.210 nan 0.000 0.537 263 D N 3.062 123.365 120.400 -0.161 0.000 2.350 263 D HA -0.028 4.614 4.640 0.003 0.000 0.213 263 D C 0.244 176.466 176.300 -0.131 0.000 1.031 263 D CA 0.127 54.006 54.000 -0.202 0.000 0.861 263 D CB 0.119 40.789 40.800 -0.217 0.000 0.926 263 D HN 0.307 nan 8.370 nan 0.000 0.520 264 D N -0.244 120.103 120.400 -0.089 0.000 2.492 264 D HA 0.237 4.878 4.640 0.003 0.000 0.248 264 D C -1.894 174.376 176.300 -0.049 0.000 1.101 264 D CA -2.424 51.534 54.000 -0.070 0.000 0.840 264 D CB 2.395 43.152 40.800 -0.072 0.000 1.209 264 D HN -0.267 nan 8.370 nan 0.000 0.524 265 P HA -0.046 nan 4.420 nan 0.000 0.216 265 P C 1.745 179.040 177.300 -0.007 0.000 1.150 265 P CA 0.765 63.864 63.100 -0.001 0.000 0.837 265 P CB 0.470 32.192 31.700 0.037 0.000 0.786 266 I N -0.755 119.771 120.570 -0.075 0.000 2.127 266 I HA -0.205 3.967 4.170 0.003 0.000 0.241 266 I C 1.800 177.886 176.117 -0.052 0.000 1.075 266 I CA 1.171 62.414 61.300 -0.096 0.000 1.334 266 I CB -0.517 37.362 38.000 -0.201 0.000 1.040 266 I HN 0.078 nan 8.210 nan 0.000 0.405 270 K N 1.029 121.414 120.400 -0.025 0.000 1.991 270 K HA -0.077 4.245 4.320 0.003 0.000 0.212 270 K C 2.071 178.658 176.600 -0.022 0.000 1.049 270 K CA 1.442 57.715 56.287 -0.024 0.000 0.932 270 K CB -0.229 32.258 32.500 -0.023 0.000 0.717 270 K HN 0.195 nan 8.250 nan 0.000 0.441 271 A N 1.394 124.205 122.820 -0.016 0.000 1.917 271 A HA -0.192 4.130 4.320 0.003 0.000 0.219 271 A C 2.337 179.910 177.584 -0.020 0.000 1.182 271 A CA 2.277 54.306 52.037 -0.014 0.000 0.633 271 A CB -0.639 18.358 19.000 -0.006 0.000 0.819 271 A HN 0.416 nan 8.150 nan 0.000 0.448 272 A N -1.022 121.782 122.820 -0.027 0.000 1.968 272 A HA -0.046 4.276 4.320 0.003 0.000 0.217 272 A C 1.516 179.073 177.584 -0.045 0.000 1.169 272 A CA 1.546 53.558 52.037 -0.041 0.000 0.638 272 A CB -0.295 18.668 19.000 -0.062 0.000 0.812 272 A HN 0.368 nan 8.150 nan 0.000 0.446 273 D N -0.376 119.996 120.400 -0.046 0.000 2.319 273 D HA 0.318 4.959 4.640 0.003 0.000 0.230 273 D C 1.525 177.808 176.300 -0.029 0.000 1.094 273 D CA 0.746 54.719 54.000 -0.044 0.000 0.856 273 D CB 0.267 41.036 40.800 -0.051 0.000 0.915 273 D HN 0.399 nan 8.370 nan 0.000 0.517 274 A N -0.226 122.580 122.820 -0.024 0.000 2.123 274 A HA 0.107 4.429 4.320 0.003 0.000 0.214 274 A C 1.004 178.581 177.584 -0.013 0.000 1.152 274 A CA 0.111 52.138 52.037 -0.016 0.000 0.728 274 A CB -0.049 18.943 19.000 -0.014 0.000 0.814 274 A HN 0.177 nan 8.150 nan 0.000 0.464 275 L N 1.928 123.143 121.223 -0.014 0.000 2.305 275 L HA 0.317 4.659 4.340 0.003 0.000 0.281 275 L C -2.099 174.767 176.870 -0.006 0.000 1.085 275 L CA -2.033 52.803 54.840 -0.006 0.000 0.813 275 L CB 0.692 42.749 42.059 -0.002 0.000 1.157 275 L HN 0.106 nan 8.230 nan 0.000 0.436 276 P HA 0.077 nan 4.420 nan 0.000 0.274 276 P C 0.772 178.074 177.300 0.004 0.000 1.237 276 P CA -0.499 62.602 63.100 0.000 0.000 0.793 276 P CB 1.367 33.069 31.700 0.004 0.000 0.977 277 I N 1.299 121.868 120.570 -0.001 0.000 2.335 277 I HA -0.250 3.921 4.170 0.003 0.000 0.251 277 I C 1.915 178.039 176.117 0.012 0.000 1.129 277 I CA 1.680 62.978 61.300 -0.003 0.000 1.402 277 I CB -0.589 37.403 38.000 -0.013 0.000 1.069 277 I HN 0.367 nan 8.210 nan 0.000 0.424 278 E N -0.496 119.714 120.200 0.018 0.000 2.358 278 E HA -0.175 4.177 4.350 0.003 0.000 0.195 278 E C 1.680 178.306 176.600 0.044 0.000 1.010 278 E CA 0.541 56.960 56.400 0.030 0.000 0.856 278 E CB -0.591 29.125 29.700 0.026 0.000 0.795 278 E HN 0.547 nan 8.360 nan 0.000 0.504 279 Q N 0.676 120.499 119.800 0.039 0.000 2.096 279 Q HA 0.109 4.451 4.340 0.003 0.000 0.197 279 Q C 2.496 178.540 176.000 0.072 0.000 0.964 279 Q CA 0.643 56.474 55.803 0.047 0.000 0.838 279 Q CB -0.145 28.612 28.738 0.032 0.000 0.906 279 Q HN 0.384 nan 8.270 nan 0.000 0.444 280 I N 0.848 121.461 120.570 0.070 0.000 2.226 280 I HA -0.248 3.924 4.170 0.003 0.000 0.245 280 I C 2.188 178.431 176.117 0.210 0.000 1.100 280 I CA 1.163 62.531 61.300 0.115 0.000 1.374 280 I CB -0.372 37.663 38.000 0.060 0.000 1.057 280 I HN 0.029 nan 8.210 nan 0.000 0.413 281 A N 0.409 123.317 122.820 0.145 0.000 2.121 281 A HA -0.183 4.138 4.320 0.003 0.000 0.218 281 A C 2.210 179.938 177.584 0.239 0.000 1.154 281 A CA 1.196 53.349 52.037 0.194 0.000 0.679 281 A CB -0.471 18.587 19.000 0.097 0.000 0.795 281 A HN 0.337 nan 8.150 nan 0.000 0.458 282 K N -0.731 119.775 120.400 0.176 0.000 2.113 282 K HA -0.208 4.113 4.320 0.003 0.000 0.208 282 K C 2.162 178.847 176.600 0.142 0.000 1.047 282 K CA 1.691 58.061 56.287 0.138 0.000 0.928 282 K CB -0.106 32.452 32.500 0.097 0.000 0.716 282 K HN 0.303 nan 8.250 nan 0.000 0.446 283 R N -0.321 120.277 120.500 0.164 0.000 2.236 283 R HA -0.018 4.324 4.340 0.003 0.000 0.208 283 R C -0.571 175.610 176.300 -0.198 0.000 1.036 283 R CA 0.611 56.705 56.100 -0.010 0.000 1.001 283 R CB 0.115 30.384 30.300 -0.052 0.000 0.896 283 R HN 0.066 nan 8.270 nan 0.000 0.464 284 W N -0.322 120.991 121.300 0.021 0.000 2.627 284 W HA 0.451 5.112 4.660 0.003 0.000 0.339 284 W C -0.383 176.169 176.519 0.054 0.000 1.058 284 W CA -0.887 56.463 57.345 0.008 0.000 1.223 284 W CB 0.773 30.223 29.460 -0.016 0.000 1.389 284 W HN -0.239 nan 8.180 nan 0.000 0.541 285 I N 3.724 124.455 120.570 0.269 0.000 2.406 285 I HA 0.076 4.248 4.170 0.003 0.000 0.293 285 I C -0.319 175.965 176.117 0.277 0.000 1.101 285 I CA -0.271 61.174 61.300 0.241 0.000 1.334 285 I CB -0.196 37.937 38.000 0.223 0.000 1.421 285 I HN -0.047 nan 8.210 nan 0.000 0.513 286 V N 6.858 126.907 119.914 0.225 0.000 2.347 286 V HA 0.758 4.880 4.120 0.003 0.000 0.280 286 V C 0.259 176.451 176.094 0.162 0.000 1.021 286 V CA -0.313 62.096 62.300 0.183 0.000 0.847 286 V CB 1.075 32.979 31.823 0.135 0.000 0.990 286 V HN 0.846 nan 8.190 nan 0.000 0.444 287 A N 3.510 126.441 122.820 0.186 0.000 2.594 287 A HA 0.777 5.099 4.320 0.003 0.000 0.295 287 A C 0.158 177.822 177.584 0.134 0.000 1.071 287 A CA 0.082 52.237 52.037 0.197 0.000 0.685 287 A CB 2.010 21.176 19.000 0.276 0.000 1.285 287 A HN 0.909 nan 8.150 nan 0.000 0.405 288 S N -0.344 115.398 115.700 0.071 0.000 2.733 288 S HA 0.259 4.731 4.470 0.003 0.000 0.247 288 S C -0.184 174.452 174.600 0.059 0.000 1.043 288 S CA 0.432 58.574 58.200 -0.097 0.000 1.066 288 S CB -0.127 63.015 63.200 -0.096 0.000 1.045 288 S HN 0.750 nan 8.310 nan 0.000 0.586 289 D N 2.766 123.284 120.400 0.196 0.000 2.193 289 D HA 0.427 5.068 4.640 0.003 0.000 0.244 289 D C -1.574 174.908 176.300 0.305 0.000 1.064 289 D CA -2.284 51.841 54.000 0.208 0.000 0.845 289 D CB 1.966 42.832 40.800 0.109 0.000 1.148 289 D HN -0.097 nan 8.370 nan 0.000 0.464 290 P HA -0.077 nan 4.420 nan 0.000 0.220 290 P C 0.331 177.587 177.300 -0.074 0.000 1.152 290 P CA 0.838 63.913 63.100 -0.042 0.000 0.812 290 P CB 0.422 32.070 31.700 -0.087 0.000 0.792 291 D N 0.356 120.747 120.400 -0.015 0.000 2.117 291 D HA -0.155 4.486 4.640 0.003 0.000 0.198 291 D C 2.002 178.299 176.300 -0.005 0.000 0.982 291 D CA 0.895 54.881 54.000 -0.023 0.000 0.828 291 D CB -0.259 40.535 40.800 -0.009 0.000 0.967 291 D HN 0.345 nan 8.370 nan 0.000 0.464 292 E N 1.180 121.398 120.200 0.030 0.000 2.058 292 E HA -0.194 4.158 4.350 0.003 0.000 0.194 292 E C 2.082 178.715 176.600 0.054 0.000 0.997 292 E CA 1.088 57.517 56.400 0.048 0.000 0.801 292 E CB 0.037 29.784 29.700 0.078 0.000 0.746 292 E HN 0.121 nan 8.360 nan 0.000 0.450 293 A N 0.618 123.476 122.820 0.064 0.000 1.865 293 A HA -0.178 4.144 4.320 0.003 0.000 0.217 293 A C 2.413 180.004 177.584 0.012 0.000 1.191 293 A CA 1.921 53.990 52.037 0.053 0.000 0.623 293 A CB -0.821 18.153 19.000 -0.042 0.000 0.826 293 A HN 0.244 nan 8.150 nan 0.000 0.444 294 V N -0.057 119.827 119.914 -0.051 0.000 2.667 294 V HA -0.192 3.930 4.120 0.003 0.000 0.252 294 V C 2.271 178.350 176.094 -0.025 0.000 1.065 294 V CA 1.905 64.176 62.300 -0.048 0.000 1.083 294 V CB -0.855 30.905 31.823 -0.105 0.000 0.692 294 V HN 0.603 nan 8.190 nan 0.000 0.468 295 E N 0.339 120.523 120.200 -0.026 0.000 2.077 295 E HA -0.223 4.129 4.350 0.003 0.000 0.193 295 E C 2.286 178.851 176.600 -0.058 0.000 0.989 295 E CA 1.231 57.607 56.400 -0.039 0.000 0.800 295 E CB -0.103 29.582 29.700 -0.025 0.000 0.746 295 E HN 0.573 nan 8.360 nan 0.000 0.452 296 K N 0.250 120.641 120.400 -0.015 0.000 2.097 296 K HA -0.086 4.236 4.320 0.003 0.000 0.205 296 K C 2.124 178.726 176.600 0.004 0.000 1.050 296 K CA 0.945 57.223 56.287 -0.014 0.000 0.938 296 K CB 0.071 32.609 32.500 0.063 0.000 0.718 296 K HN -0.013 nan 8.250 nan 0.000 0.442 297 V N 0.738 120.707 119.914 0.092 0.000 2.453 297 V HA -0.133 3.989 4.120 0.003 0.000 0.247 297 V C 2.342 178.484 176.094 0.080 0.000 1.048 297 V CA 2.049 64.469 62.300 0.200 0.000 1.049 297 V CB -0.872 31.126 31.823 0.291 0.000 0.672 297 V HN 0.468 nan 8.190 nan 0.000 0.457 298 G N -0.811 107.972 108.800 -0.028 0.000 2.475 298 G HA2 -0.299 3.663 3.960 0.003 0.000 0.220 298 G HA3 -0.299 3.663 3.960 0.003 0.000 0.220 298 G C 1.469 176.203 174.900 -0.277 0.000 1.125 298 G CA 0.830 45.869 45.100 -0.102 0.000 0.755 298 G HN 0.547 nan 8.290 nan 0.000 0.565 299 Q N -0.769 118.732 119.800 -0.499 0.000 2.096 299 Q HA -0.176 4.166 4.340 0.003 0.000 0.204 299 Q C 2.284 177.412 176.000 -1.454 0.000 0.982 299 Q CA 1.528 56.680 55.803 -1.086 0.000 0.850 299 Q CB -0.280 27.584 28.738 -1.457 0.000 0.901 299 Q HN 0.683 nan 8.270 nan 0.000 0.422 300 Y N -0.350 119.490 120.300 -0.768 0.000 2.242 300 Y HA -0.208 4.344 4.550 0.003 0.000 0.291 300 Y C 2.333 178.109 175.900 -0.206 0.000 1.137 300 Y CA 0.769 58.603 58.100 -0.443 0.000 1.181 300 Y CB -0.535 37.746 38.460 -0.299 0.000 0.989 300 Y HN -0.093 nan 8.280 nan 0.000 0.527 301 V N -0.548 119.332 119.914 -0.056 0.000 2.233 301 V HA -0.353 3.769 4.120 0.003 0.000 0.247 301 V C 2.253 178.329 176.094 -0.030 0.000 1.050 301 V CA 2.523 64.814 62.300 -0.014 0.000 1.010 301 V CB -1.210 30.604 31.823 -0.016 0.000 0.637 301 V HN 0.428 nan 8.190 nan 0.000 0.444 302 T N -1.055 113.416 114.554 -0.138 0.000 2.685 302 T HA -0.246 4.105 4.350 0.003 0.000 0.268 302 T C 1.378 176.141 174.700 0.106 0.000 1.034 302 T CA 1.867 63.921 62.100 -0.076 0.000 1.149 302 T CB -0.394 68.369 68.868 -0.174 0.000 0.860 302 T HN 0.591 nan 8.240 nan 0.000 0.449 303 W N 0.716 122.015 121.300 -0.002 0.000 2.961 303 W HA 0.414 5.076 4.660 0.003 0.000 0.240 303 W C 1.849 178.403 176.519 0.057 0.000 1.305 303 W CA 0.387 57.748 57.345 0.026 0.000 1.465 303 W CB -1.216 28.260 29.460 0.027 0.000 1.135 303 W HN 0.521 nan 8.180 nan 0.000 0.688 304 G N -0.793 108.146 108.800 0.232 0.000 2.205 304 G HA2 -0.203 3.758 3.960 0.003 0.000 0.180 304 G HA3 -0.203 3.758 3.960 0.003 0.000 0.180 304 G C -0.222 174.768 174.900 0.151 0.000 1.004 304 G CA -0.652 44.543 45.100 0.159 0.000 0.670 304 G HN 0.052 nan 8.290 nan 0.000 0.496 305 L N 1.979 123.307 121.223 0.175 0.000 2.326 305 L HA 0.470 4.812 4.340 0.003 0.000 0.278 305 L C 1.514 178.448 176.870 0.107 0.000 1.092 305 L CA -0.022 54.910 54.840 0.155 0.000 0.810 305 L CB 1.079 43.232 42.059 0.157 0.000 1.153 305 L HN 0.384 nan 8.230 nan 0.000 0.439 306 N N 0.839 119.603 118.700 0.106 0.000 2.317 306 N HA -0.049 4.693 4.740 0.003 0.000 0.199 306 N C 0.155 175.718 175.510 0.089 0.000 1.145 306 N CA -0.122 52.976 53.050 0.080 0.000 0.882 306 N CB 0.438 38.962 38.487 0.061 0.000 1.113 306 N HN 0.675 nan 8.380 nan 0.000 0.486 307 H N 0.733 119.817 119.070 0.023 0.000 2.661 307 H HA 0.363 4.921 4.556 0.003 0.000 0.290 307 H C -1.131 174.156 175.328 -0.068 0.000 1.082 307 H CA -0.721 55.331 56.048 0.006 0.000 1.234 307 H CB 0.619 30.395 29.762 0.022 0.000 1.387 307 H HN -0.064 nan 8.280 nan 0.000 0.476 308 L N 6.520 127.818 121.223 0.126 0.000 2.262 308 L HA 0.222 4.564 4.340 0.003 0.000 0.288 308 L C -0.683 175.968 176.870 -0.366 0.000 1.035 308 L CA -0.550 54.160 54.840 -0.217 0.000 0.820 308 L CB 1.195 43.134 42.059 -0.200 0.000 1.204 308 L HN 0.434 nan 8.230 nan 0.000 0.424 309 V N 4.765 124.406 119.914 -0.455 0.000 2.334 309 V HA 0.375 4.497 4.120 0.003 0.000 0.281 309 V C -0.148 175.685 176.094 -0.435 0.000 1.016 309 V CA -0.617 61.502 62.300 -0.302 0.000 0.832 309 V CB 0.727 32.432 31.823 -0.196 0.000 0.999 309 V HN 0.341 nan 8.190 nan 0.000 0.439 310 F N 3.534 123.474 119.950 -0.016 0.000 2.445 310 F HA 0.351 4.879 4.527 0.003 0.000 0.359 310 F C 0.676 176.413 175.800 -0.105 0.000 1.101 310 F CA -0.120 57.877 58.000 -0.005 0.000 1.177 310 F CB 0.328 39.402 39.000 0.123 0.000 1.110 310 F HN 0.521 nan 8.300 nan 0.000 0.522 311 H N 2.845 121.824 119.070 -0.151 0.000 2.638 311 H HA 0.694 5.252 4.556 0.003 0.000 0.303 311 H C -0.961 174.250 175.328 -0.195 0.000 1.034 311 H CA -0.941 54.940 56.048 -0.279 0.000 1.225 311 H CB 0.658 30.201 29.762 -0.364 0.000 1.394 311 H HN 0.806 nan 8.280 nan 0.000 0.477 312 A N 5.939 128.616 122.820 -0.239 0.000 2.301 312 A HA 0.320 4.642 4.320 0.003 0.000 0.312 312 A C -1.968 175.535 177.584 -0.135 0.000 1.182 312 A CA -1.608 50.201 52.037 -0.379 0.000 0.826 312 A CB 0.904 19.244 19.000 -1.099 0.000 1.134 312 A HN 0.702 nan 8.150 nan 0.000 0.501 313 P HA 0.069 nan 4.420 nan 0.000 0.230 313 P C 0.908 178.294 177.300 0.144 0.000 1.168 313 P CA 0.826 63.777 63.100 -0.247 0.000 0.793 313 P CB 0.146 31.291 31.700 -0.926 0.000 0.851 314 G N -0.579 108.267 108.800 0.077 0.000 2.572 314 G HA2 -0.026 3.936 3.960 0.003 0.000 0.261 314 G HA3 -0.026 3.936 3.960 0.003 0.000 0.261 314 G C 0.417 175.462 174.900 0.241 0.000 1.197 314 G CA -0.078 45.102 45.100 0.135 0.000 0.870 314 G HN 0.121 nan 8.290 nan 0.000 0.548 315 H N -0.691 118.460 119.070 0.134 0.000 2.457 315 H HA -0.041 4.516 4.556 0.003 0.000 0.294 315 H C 0.581 176.069 175.328 0.267 0.000 1.064 315 H CA 1.179 57.363 56.048 0.226 0.000 1.330 315 H CB 0.383 30.200 29.762 0.092 0.000 1.395 315 H HN 0.366 nan 8.280 nan 0.000 0.541 316 D N 0.363 120.910 120.400 0.244 0.000 2.508 316 D HA -0.018 4.624 4.640 0.003 0.000 0.224 316 D C 0.624 177.005 176.300 0.134 0.000 1.171 316 D CA -0.022 54.072 54.000 0.158 0.000 1.006 316 D CB 0.271 41.156 40.800 0.141 0.000 1.073 316 D HN 0.381 nan 8.370 nan 0.000 0.513 317 Q N 1.909 121.745 119.800 0.061 0.000 2.123 317 Q HA -0.043 4.299 4.340 0.003 0.000 0.199 317 Q C 1.765 177.800 176.000 0.058 0.000 0.966 317 Q CA 0.723 56.589 55.803 0.105 0.000 0.845 317 Q CB 0.122 28.842 28.738 -0.029 0.000 0.907 317 Q HN 0.490 nan 8.270 nan 0.000 0.439 318 R N 0.407 120.882 120.500 -0.042 0.000 2.105 318 R HA -0.100 4.242 4.340 0.003 0.000 0.239 318 R C 2.378 178.631 176.300 -0.078 0.000 1.135 318 R CA 1.196 57.240 56.100 -0.093 0.000 0.967 318 R CB -0.186 30.081 30.300 -0.055 0.000 0.861 318 R HN 0.132 nan 8.270 nan 0.000 0.442 319 R N 0.231 120.741 120.500 0.017 0.000 2.075 319 R HA -0.152 4.189 4.340 0.003 0.000 0.232 319 R C 2.102 178.445 176.300 0.071 0.000 1.126 319 R CA 1.475 57.599 56.100 0.041 0.000 0.963 319 R CB -0.333 30.011 30.300 0.074 0.000 0.858 319 R HN 0.193 nan 8.270 nan 0.000 0.435 320 F N 1.607 121.572 119.950 0.026 0.000 2.126 320 F HA -0.197 4.332 4.527 0.003 0.000 0.299 320 F C 1.736 177.558 175.800 0.035 0.000 1.096 320 F CA 1.546 59.597 58.000 0.084 0.000 1.255 320 F CB -0.374 38.706 39.000 0.133 0.000 0.997 320 F HN -0.003 nan 8.300 nan 0.000 0.479 321 L N -0.016 120.942 121.223 -0.442 0.000 2.083 321 L HA -0.185 4.157 4.340 0.003 0.000 0.209 321 L C 2.419 178.918 176.870 -0.618 0.000 1.083 321 L CA 1.683 56.095 54.840 -0.714 0.000 0.752 321 L CB -0.768 40.804 42.059 -0.811 0.000 0.899 321 L HN 0.172 nan 8.230 nan 0.000 0.433 322 E N 0.218 120.159 120.200 -0.432 0.000 2.051 322 E HA -0.210 4.142 4.350 0.003 0.000 0.192 322 E C 2.330 178.887 176.600 -0.072 0.000 0.991 322 E CA 1.113 57.432 56.400 -0.134 0.000 0.799 322 E CB -0.143 29.541 29.700 -0.026 0.000 0.748 322 E HN 0.365 nan 8.360 nan 0.000 0.449 323 L N -0.053 121.132 121.223 -0.064 0.000 2.042 323 L HA -0.195 4.147 4.340 0.003 0.000 0.210 323 L C 2.343 179.161 176.870 -0.087 0.000 1.076 323 L CA 1.014 55.871 54.840 0.027 0.000 0.749 323 L CB -0.358 41.825 42.059 0.206 0.000 0.893 323 L HN 0.165 nan 8.230 nan 0.000 0.432 324 F N 0.545 120.246 119.950 -0.416 0.000 2.075 324 F HA -0.302 4.227 4.527 0.003 0.000 0.297 324 F C 2.823 178.439 175.800 -0.306 0.000 1.113 324 F CA 2.035 59.731 58.000 -0.506 0.000 1.218 324 F CB -0.221 38.264 39.000 -0.858 0.000 0.984 324 F HN 0.043 nan 8.300 nan 0.000 0.472 325 Q N -0.093 119.679 119.800 -0.048 0.000 2.050 325 Q HA -0.211 4.131 4.340 0.003 0.000 0.202 325 Q C 2.334 178.276 176.000 -0.097 0.000 0.980 325 Q CA 2.403 58.197 55.803 -0.016 0.000 0.840 325 Q CB -0.207 28.614 28.738 0.139 0.000 0.898 325 Q HN 0.558 nan 8.270 nan 0.000 0.424 326 S N -0.244 115.408 115.700 -0.079 0.000 2.362 326 S HA -0.092 4.379 4.470 0.003 0.000 0.221 326 S C 1.234 175.756 174.600 -0.130 0.000 1.032 326 S CA 1.246 59.400 58.200 -0.077 0.000 0.973 326 S CB -0.118 63.064 63.200 -0.029 0.000 0.849 326 S HN 0.345 nan 8.310 nan 0.000 0.465 327 D N 1.058 121.354 120.400 -0.174 0.000 2.323 327 D HA 0.292 4.934 4.640 0.003 0.000 0.218 327 D C 1.950 178.030 176.300 -0.367 0.000 0.973 327 D CA 0.671 54.552 54.000 -0.198 0.000 0.890 327 D CB -0.044 40.712 40.800 -0.074 0.000 1.011 327 D HN 0.374 nan 8.370 nan 0.000 0.499 328 L N 0.180 121.049 121.223 -0.590 0.000 2.349 328 L HA 0.296 4.637 4.340 0.003 0.000 0.200 328 L C 2.409 178.800 176.870 -0.798 0.000 1.064 328 L CA 0.508 54.885 54.840 -0.772 0.000 0.821 328 L CB -0.438 40.997 42.059 -1.041 0.000 1.027 328 L HN -0.115 nan 8.230 nan 0.000 0.476 329 A N 1.256 123.466 122.820 -1.016 0.000 1.892 329 A HA -0.153 4.169 4.320 0.003 0.000 0.218 329 A C -0.114 177.292 177.584 -0.297 0.000 1.188 329 A CA 2.079 53.730 52.037 -0.642 0.000 0.631 329 A CB -1.876 16.898 19.000 -0.377 0.000 0.822 329 A HN 0.268 nan 8.150 nan 0.000 0.447 330 P HA -0.148 nan 4.420 nan 0.000 0.215 330 P C 1.444 178.661 177.300 -0.138 0.000 1.153 330 P CA 1.397 64.408 63.100 -0.148 0.000 0.853 330 P CB -0.147 31.475 31.700 -0.129 0.000 0.788 331 R N -0.618 119.776 120.500 -0.177 0.000 2.073 331 R HA -0.044 4.297 4.340 0.003 0.000 0.234 331 R C 2.411 178.640 176.300 -0.119 0.000 1.134 331 R CA 1.197 57.211 56.100 -0.142 0.000 0.952 331 R CB -1.260 28.942 30.300 -0.164 0.000 0.850 331 R HN 0.210 nan 8.270 nan 0.000 0.433 332 L N 0.418 121.547 121.223 -0.156 0.000 2.141 332 L HA -0.126 4.216 4.340 0.003 0.000 0.209 332 L C 2.501 179.360 176.870 -0.017 0.000 1.094 332 L CA 1.229 56.026 54.840 -0.071 0.000 0.763 332 L CB -0.259 41.761 42.059 -0.065 0.000 0.908 332 L HN 0.133 nan 8.230 nan 0.000 0.437 333 R N -0.368 120.109 120.500 -0.038 0.000 2.235 333 R HA 0.037 4.379 4.340 0.003 0.000 0.213 333 R C 0.173 176.465 176.300 -0.014 0.000 1.059 333 R CA 0.059 56.155 56.100 -0.007 0.000 0.997 333 R CB 0.043 30.337 30.300 -0.010 0.000 0.884 333 R HN 0.193 nan 8.270 nan 0.000 0.462 334 R N 0.000 120.482 120.500 -0.030 0.000 2.786 334 R HA 0.000 4.342 4.340 0.003 0.000 0.208 334 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 334 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 334 R HN 0.000 nan 8.270 nan 0.000 0.535