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 1ke2_1_A DATA FIRST_RESID 4 DATA SEQUENCE TAKGHNPTEF PTIYDASSAP TAANTTVGII TIGGVSQTLQ DLQQFTSANG DATA SEQUENCE LASVNTQTIQ TGSSNGDYSD DQQGQGEWDL DSQSIVGSAG GAVQQLLFYM DATA SEQUENCE ADQSASGNTG LTQAFNQAVS DNVAKVINVS LGWcEADANA DGTLQAEDRI DATA SEQUENCE FATAAAQGQT FSVSSGDEGV YEcNNRGYPD GSTYSVSWPA SSPNVIAVGG DATA SEQUENCE TTLYTTSAGA YSNETVWNEG LDSNGKLWAT GGGYSVYESK PSWQSVVSGT DATA SEQUENCE PGRRLLPDIS FDAAQGTGAL IYNYGQLQQI GGTSLASPIF VGLWARLQSA DATA SEQUENCE NSNSLGFPAA SFYSAISSTP SLVHDVKSGN NGYGGYGYNA GTGWDYPTGW DATA SEQUENCE GSLDIAKLSA YIRSNGF 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.789 174.700 0.149 0.000 1.109 4 T CA 0.000 62.204 62.100 0.173 0.000 1.349 4 T CB 0.000 68.906 68.868 0.063 0.000 0.612 5 A N 3.652 126.524 122.820 0.086 0.000 2.279 5 A HA 0.766 5.084 4.320 -0.002 0.000 0.306 5 A C 0.098 177.631 177.584 -0.085 0.000 1.300 5 A CA -0.266 51.710 52.037 -0.102 0.000 0.925 5 A CB -0.016 18.919 19.000 -0.109 0.000 1.152 5 A HN 0.803 nan 8.150 nan 0.000 0.544 6 K N 1.721 122.041 120.400 -0.134 0.000 2.548 6 K HA 0.698 5.016 4.320 -0.002 0.000 0.282 6 K C 0.152 176.531 176.600 -0.368 0.000 1.006 6 K CA -0.569 55.581 56.287 -0.228 0.000 0.892 6 K CB 0.846 33.193 32.500 -0.254 0.000 1.499 6 K HN 0.620 nan 8.250 nan 0.000 0.433 7 G N 0.452 109.055 108.800 -0.329 0.000 2.594 7 G HA2 0.337 4.296 3.960 -0.002 0.000 0.243 7 G HA3 0.337 4.296 3.960 -0.002 0.000 0.243 7 G C -0.765 173.789 174.900 -0.576 0.000 1.229 7 G CA -0.245 44.680 45.100 -0.292 0.000 0.843 7 G HN 0.557 nan 8.290 nan 0.000 0.578 8 H N 0.266 119.260 119.070 -0.127 0.000 2.894 8 H HA 0.197 4.752 4.556 -0.002 0.000 0.367 8 H C -0.494 174.695 175.328 -0.232 0.000 1.144 8 H CA -0.885 55.034 56.048 -0.214 0.000 1.180 8 H CB 1.754 31.306 29.762 -0.351 0.000 1.758 8 H HN 0.373 nan 8.280 nan 0.000 0.541 9 N N 3.435 122.078 118.700 -0.095 0.000 2.454 9 N HA -0.007 4.732 4.740 -0.002 0.000 0.260 9 N C -1.572 173.840 175.510 -0.164 0.000 1.218 9 N CA -1.382 51.628 53.050 -0.066 0.000 0.904 9 N CB 0.619 39.093 38.487 -0.021 0.000 1.065 9 N HN 0.364 nan 8.380 nan 0.000 0.462 10 P HA -0.202 nan 4.420 nan 0.000 0.217 10 P C 1.110 178.482 177.300 0.120 0.000 1.151 10 P CA 1.700 64.882 63.100 0.137 0.000 0.849 10 P CB -0.062 31.811 31.700 0.289 0.000 0.787 11 T N -3.420 111.221 114.554 0.145 0.000 3.025 11 T HA -0.132 4.217 4.350 -0.002 0.000 0.270 11 T C 1.462 176.167 174.700 0.008 0.000 1.126 11 T CA 1.086 63.249 62.100 0.106 0.000 1.105 11 T CB -0.793 68.115 68.868 0.067 0.000 0.884 11 T HN 0.281 nan 8.240 nan 0.000 0.522 12 E N -0.105 120.011 120.200 -0.140 0.000 2.385 12 E HA 0.167 4.515 4.350 -0.002 0.000 0.194 12 E C 1.357 177.885 176.600 -0.121 0.000 1.013 12 E CA 0.205 56.514 56.400 -0.153 0.000 0.866 12 E CB -0.247 29.332 29.700 -0.202 0.000 0.832 12 E HN 0.614 nan 8.360 nan 0.000 0.500 13 F N 1.077 121.077 119.950 0.082 0.000 2.161 13 F HA -0.138 4.388 4.527 -0.002 0.000 0.300 13 F C -0.654 175.248 175.800 0.171 0.000 1.089 13 F CA 0.706 58.792 58.000 0.142 0.000 1.282 13 F CB -1.261 37.848 39.000 0.181 0.000 1.010 13 F HN 0.100 nan 8.300 nan 0.000 0.485 14 P HA -0.191 nan 4.420 nan 0.000 0.215 14 P C 1.752 179.148 177.300 0.159 0.000 1.157 14 P CA 2.589 65.809 63.100 0.200 0.000 0.868 14 P CB -0.400 31.378 31.700 0.129 0.000 0.788 15 T N -3.273 111.342 114.554 0.101 0.000 2.904 15 T HA -0.047 4.302 4.350 -0.002 0.000 0.267 15 T C 1.817 176.551 174.700 0.056 0.000 1.059 15 T CA 0.824 62.964 62.100 0.068 0.000 1.137 15 T CB -1.275 67.614 68.868 0.035 0.000 0.879 15 T HN -0.015 nan 8.240 nan 0.000 0.467 16 I N -0.576 120.005 120.570 0.018 0.000 2.394 16 I HA -0.029 4.140 4.170 -0.002 0.000 0.251 16 I C 1.314 177.357 176.117 -0.123 0.000 1.136 16 I CA 1.216 62.455 61.300 -0.102 0.000 1.425 16 I CB -0.157 37.671 38.000 -0.286 0.000 1.079 16 I HN 0.246 nan 8.210 nan 0.000 0.425 17 Y N -0.281 120.155 120.300 0.226 0.000 2.658 17 Y HA 0.133 4.682 4.550 -0.002 0.000 0.276 17 Y C 0.260 176.251 175.900 0.151 0.000 1.167 17 Y CA -0.461 57.775 58.100 0.227 0.000 1.230 17 Y CB 0.177 38.812 38.460 0.292 0.000 1.144 17 Y HN 0.066 nan 8.280 nan 0.000 0.529 18 D N 0.540 121.062 120.400 0.204 0.000 2.746 18 D HA -0.209 4.430 4.640 -0.002 0.000 0.236 18 D C 0.520 176.891 176.300 0.118 0.000 1.129 18 D CA 0.784 54.863 54.000 0.131 0.000 0.691 18 D CB -0.857 40.004 40.800 0.101 0.000 1.077 18 D HN 0.440 nan 8.370 nan 0.000 0.432 19 A N -0.731 122.167 122.820 0.129 0.000 2.470 19 A HA 0.362 4.681 4.320 -0.002 0.000 0.251 19 A C 2.067 179.691 177.584 0.067 0.000 1.245 19 A CA 0.651 52.746 52.037 0.097 0.000 0.932 19 A CB 0.350 19.417 19.000 0.111 0.000 1.037 19 A HN 0.221 nan 8.150 nan 0.000 0.522 20 S N -0.116 115.623 115.700 0.064 0.000 2.399 20 S HA -0.122 4.347 4.470 -0.002 0.000 0.231 20 S C 1.989 176.607 174.600 0.030 0.000 1.022 20 S CA 1.621 59.849 58.200 0.046 0.000 0.983 20 S CB -0.116 63.109 63.200 0.042 0.000 0.803 20 S HN 0.572 nan 8.310 nan 0.000 0.480 21 S N 0.559 116.275 115.700 0.028 0.000 2.561 21 S HA 0.403 4.872 4.470 -0.002 0.000 0.225 21 S C 0.622 175.227 174.600 0.007 0.000 0.977 21 S CA 0.155 58.365 58.200 0.016 0.000 0.926 21 S CB -0.220 62.990 63.200 0.016 0.000 0.769 21 S HN 0.529 nan 8.310 nan 0.000 0.533 22 A N 2.128 124.954 122.820 0.008 0.000 2.264 22 A HA 0.711 5.030 4.320 -0.002 0.000 0.304 22 A C -2.499 175.078 177.584 -0.013 0.000 1.100 22 A CA -1.628 50.405 52.037 -0.007 0.000 0.839 22 A CB -0.002 18.993 19.000 -0.008 0.000 1.121 22 A HN 0.290 nan 8.150 nan 0.000 0.496 23 P HA 0.254 nan 4.420 nan 0.000 0.272 23 P C 0.442 177.724 177.300 -0.030 0.000 1.240 23 P CA -0.107 62.975 63.100 -0.030 0.000 0.791 23 P CB 0.240 31.913 31.700 -0.044 0.000 0.978 24 T N -2.531 112.009 114.554 -0.023 0.000 2.698 24 T HA 0.337 4.685 4.350 -0.002 0.000 0.295 24 T C 1.029 175.703 174.700 -0.043 0.000 1.007 24 T CA -0.117 61.970 62.100 -0.021 0.000 0.980 24 T CB -0.060 68.804 68.868 -0.007 0.000 1.036 24 T HN 0.350 nan 8.240 nan 0.000 0.526 25 A N -0.265 122.528 122.820 -0.045 0.000 2.359 25 A HA 0.596 4.915 4.320 -0.002 0.000 0.240 25 A C 2.211 179.763 177.584 -0.054 0.000 1.306 25 A CA 0.400 52.396 52.037 -0.068 0.000 0.898 25 A CB -1.390 17.564 19.000 -0.076 0.000 0.956 25 A HN 1.156 nan 8.150 nan 0.000 0.497 26 A N 0.532 123.329 122.820 -0.038 0.000 2.084 26 A HA -0.167 4.152 4.320 -0.002 0.000 0.221 26 A C 1.483 179.044 177.584 -0.038 0.000 1.161 26 A CA 1.624 53.643 52.037 -0.030 0.000 0.653 26 A CB -0.281 18.706 19.000 -0.022 0.000 0.802 26 A HN 0.497 nan 8.150 nan 0.000 0.457 27 N N -0.560 118.109 118.700 -0.052 0.000 2.214 27 N HA 0.090 4.829 4.740 -0.002 0.000 0.214 27 N C -0.738 174.732 175.510 -0.066 0.000 1.132 27 N CA 0.308 53.326 53.050 -0.053 0.000 0.856 27 N CB 0.643 39.097 38.487 -0.054 0.000 1.020 27 N HN 0.265 nan 8.380 nan 0.000 0.509 28 T N 0.149 114.657 114.554 -0.075 0.000 2.807 28 T HA 0.332 4.681 4.350 -0.002 0.000 0.279 28 T C 0.053 174.711 174.700 -0.070 0.000 0.993 28 T CA -0.324 61.723 62.100 -0.088 0.000 0.970 28 T CB 2.207 70.996 68.868 -0.133 0.000 0.950 28 T HN -0.166 nan 8.240 nan 0.000 0.441 29 T N 2.786 117.306 114.554 -0.058 0.000 2.806 29 T HA 0.540 4.889 4.350 -0.002 0.000 0.290 29 T C -0.166 174.502 174.700 -0.053 0.000 0.966 29 T CA -0.462 61.610 62.100 -0.046 0.000 1.060 29 T CB 0.987 69.840 68.868 -0.025 0.000 0.927 29 T HN 0.516 nan 8.240 nan 0.000 0.485 30 V N 2.280 122.156 119.914 -0.065 0.000 2.823 30 V HA 0.985 5.104 4.120 -0.002 0.000 0.312 30 V C -0.117 175.927 176.094 -0.083 0.000 1.072 30 V CA -0.429 61.827 62.300 -0.074 0.000 0.937 30 V CB 1.865 33.635 31.823 -0.088 0.000 1.013 30 V HN 0.931 nan 8.190 nan 0.000 0.430 31 G N 4.646 113.418 108.800 -0.047 0.000 2.432 31 G HA2 0.757 4.716 3.960 -0.002 0.000 0.331 31 G HA3 0.757 4.716 3.960 -0.002 0.000 0.331 31 G C -1.247 173.635 174.900 -0.031 0.000 1.170 31 G CA -0.785 44.332 45.100 0.029 0.000 0.943 31 G HN 0.883 nan 8.290 nan 0.000 0.483 32 I N 1.817 122.366 120.570 -0.036 0.000 2.499 32 I HA 0.278 4.447 4.170 -0.002 0.000 0.288 32 I C -0.532 175.647 176.117 0.104 0.000 1.048 32 I CA -0.838 60.459 61.300 -0.006 0.000 1.062 32 I CB 2.270 40.182 38.000 -0.148 0.000 1.238 32 I HN 0.130 nan 8.210 nan 0.000 0.426 33 I N 5.168 125.839 120.570 0.169 0.000 2.371 33 I HA 0.273 4.442 4.170 -0.002 0.000 0.290 33 I C 0.630 176.700 176.117 -0.078 0.000 1.028 33 I CA 0.175 61.559 61.300 0.139 0.000 1.345 33 I CB 1.115 39.274 38.000 0.266 0.000 1.407 33 I HN 0.654 nan 8.210 nan 0.000 0.501 34 T N 4.365 118.728 114.554 -0.320 0.000 2.907 34 T HA 0.724 5.072 4.350 -0.002 0.000 0.290 34 T C -0.377 174.046 174.700 -0.462 0.000 1.066 34 T CA -0.777 60.727 62.100 -0.995 0.000 1.012 34 T CB 2.104 69.941 68.868 -1.718 0.000 1.184 34 T HN 0.295 nan 8.240 nan 0.000 0.522 35 I N 1.972 122.355 120.570 -0.312 0.000 2.330 35 I HA 0.584 4.753 4.170 -0.002 0.000 0.286 35 I C 1.060 177.269 176.117 0.154 0.000 1.025 35 I CA -0.002 61.352 61.300 0.090 0.000 1.197 35 I CB 0.460 38.627 38.000 0.278 0.000 1.358 35 I HN 1.298 nan 8.210 nan 0.000 0.467 36 G N 4.327 113.183 108.800 0.093 0.000 2.660 36 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.215 36 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.215 36 G C -0.004 174.953 174.900 0.095 0.000 1.345 36 G CA -0.492 44.688 45.100 0.134 0.000 0.877 36 G HN 0.895 nan 8.290 nan 0.000 0.549 37 G N -1.905 106.969 108.800 0.124 0.000 2.580 37 G HA2 0.670 4.628 3.960 -0.002 0.000 0.278 37 G HA3 0.670 4.628 3.960 -0.002 0.000 0.278 37 G C 0.971 175.887 174.900 0.027 0.000 1.212 37 G CA 0.965 46.098 45.100 0.055 0.000 0.939 37 G HN 2.155 nan 8.290 nan 0.000 0.513 38 V N -2.936 116.931 119.914 -0.078 0.000 3.070 38 V HA 0.270 4.389 4.120 -0.002 0.000 0.355 38 V C 1.384 177.377 176.094 -0.167 0.000 1.400 38 V CA 0.498 62.714 62.300 -0.139 0.000 1.170 38 V CB -0.048 31.483 31.823 -0.486 0.000 1.169 38 V HN 0.475 nan 8.190 nan 0.000 0.554 39 S N 1.171 116.816 115.700 -0.092 0.000 2.359 39 S HA -0.286 4.183 4.470 -0.002 0.000 0.223 39 S C 1.784 176.314 174.600 -0.117 0.000 1.039 39 S CA 2.651 60.794 58.200 -0.094 0.000 1.042 39 S CB -0.253 62.921 63.200 -0.043 0.000 0.915 39 S HN 0.738 nan 8.310 nan 0.000 0.439 40 Q N 1.252 120.972 119.800 -0.134 0.000 2.050 40 Q HA -0.097 4.242 4.340 -0.002 0.000 0.202 40 Q C 2.107 177.972 176.000 -0.225 0.000 0.980 40 Q CA 2.183 57.829 55.803 -0.263 0.000 0.840 40 Q CB -1.225 27.152 28.738 -0.602 0.000 0.898 40 Q HN 0.466 nan 8.270 nan 0.000 0.424 41 T N 1.060 115.521 114.554 -0.156 0.000 2.653 41 T HA -0.199 4.150 4.350 -0.002 0.000 0.268 41 T C 1.629 176.263 174.700 -0.110 0.000 1.035 41 T CA 1.726 63.774 62.100 -0.088 0.000 1.154 41 T CB -0.362 68.499 68.868 -0.012 0.000 0.862 41 T HN 0.277 nan 8.240 nan 0.000 0.441 42 L N 0.578 121.696 121.223 -0.175 0.000 2.141 42 L HA -0.098 4.240 4.340 -0.002 0.000 0.209 42 L C 2.982 179.816 176.870 -0.060 0.000 1.094 42 L CA 0.867 55.630 54.840 -0.129 0.000 0.763 42 L CB -0.500 41.462 42.059 -0.161 0.000 0.908 42 L HN 0.188 nan 8.230 nan 0.000 0.437 43 Q N 0.063 119.816 119.800 -0.080 0.000 2.050 43 Q HA -0.191 4.147 4.340 -0.002 0.000 0.202 43 Q C 1.838 177.809 176.000 -0.048 0.000 0.980 43 Q CA 1.470 57.234 55.803 -0.064 0.000 0.840 43 Q CB -0.427 28.260 28.738 -0.084 0.000 0.898 43 Q HN 0.494 nan 8.270 nan 0.000 0.424 44 D N 0.449 120.819 120.400 -0.050 0.000 2.178 44 D HA -0.123 4.516 4.640 -0.002 0.000 0.201 44 D C 1.987 178.338 176.300 0.084 0.000 0.980 44 D CA 0.461 54.465 54.000 0.006 0.000 0.842 44 D CB -0.088 40.724 40.800 0.019 0.000 0.948 44 D HN 0.110 nan 8.370 nan 0.000 0.472 45 L N 0.862 122.137 121.223 0.086 0.000 2.109 45 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 45 L C 2.252 179.236 176.870 0.191 0.000 1.086 45 L CA 1.570 56.515 54.840 0.175 0.000 0.760 45 L CB -0.593 41.560 42.059 0.157 0.000 0.910 45 L HN -0.129 nan 8.230 nan 0.000 0.437 46 Q N -0.323 119.525 119.800 0.080 0.000 2.084 46 Q HA -0.291 4.048 4.340 -0.002 0.000 0.202 46 Q C 2.286 178.278 176.000 -0.014 0.000 0.978 46 Q CA 2.313 58.136 55.803 0.034 0.000 0.844 46 Q CB -0.487 28.249 28.738 -0.004 0.000 0.898 46 Q HN 0.698 nan 8.270 nan 0.000 0.426 47 Q N -0.982 118.775 119.800 -0.071 0.000 2.061 47 Q HA -0.214 4.125 4.340 -0.002 0.000 0.204 47 Q C 1.885 177.730 176.000 -0.257 0.000 0.984 47 Q CA 1.736 57.393 55.803 -0.244 0.000 0.846 47 Q CB -0.388 28.101 28.738 -0.415 0.000 0.902 47 Q HN 0.546 nan 8.270 nan 0.000 0.421 48 F N 1.386 121.233 119.950 -0.171 0.000 2.046 48 F HA -0.234 4.292 4.527 -0.002 0.000 0.297 48 F C 2.386 178.224 175.800 0.063 0.000 1.123 48 F CA 2.461 60.514 58.000 0.087 0.000 1.199 48 F CB -0.941 38.187 39.000 0.214 0.000 0.972 48 F HN 0.236 nan 8.300 nan 0.000 0.474 49 T N -2.192 112.310 114.554 -0.086 0.000 2.746 49 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 49 T C 2.182 176.764 174.700 -0.197 0.000 1.039 49 T CA 1.506 63.469 62.100 -0.227 0.000 1.142 49 T CB -1.066 67.801 68.868 -0.001 0.000 0.866 49 T HN 0.293 nan 8.240 nan 0.000 0.444 50 S N 2.023 117.650 115.700 -0.122 0.000 2.353 50 S HA -0.003 4.466 4.470 -0.002 0.000 0.222 50 S C 2.663 177.191 174.600 -0.120 0.000 1.035 50 S CA 1.209 59.345 58.200 -0.106 0.000 1.025 50 S CB -0.959 62.186 63.200 -0.091 0.000 0.902 50 S HN 0.763 nan 8.310 nan 0.000 0.440 51 A N 2.168 124.903 122.820 -0.142 0.000 1.933 51 A HA -0.089 4.230 4.320 -0.002 0.000 0.218 51 A C 1.710 179.238 177.584 -0.094 0.000 1.175 51 A CA 1.307 53.291 52.037 -0.088 0.000 0.628 51 A CB -0.494 18.491 19.000 -0.025 0.000 0.814 51 A HN 0.504 nan 8.150 nan 0.000 0.444 52 N N -0.533 118.051 118.700 -0.192 0.000 2.383 52 N HA 0.096 4.834 4.740 -0.002 0.000 0.192 52 N C 0.986 176.409 175.510 -0.146 0.000 1.141 52 N CA 0.829 53.761 53.050 -0.196 0.000 0.851 52 N CB 0.182 38.448 38.487 -0.368 0.000 0.976 52 N HN 0.615 nan 8.380 nan 0.000 0.465 53 G N 1.276 110.003 108.800 -0.122 0.000 2.225 53 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.267 53 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.267 53 G C -0.001 174.850 174.900 -0.081 0.000 1.024 53 G CA 0.222 45.272 45.100 -0.083 0.000 0.784 53 G HN 0.256 nan 8.290 nan 0.000 0.507 54 L N -0.246 120.911 121.223 -0.110 0.000 2.375 54 L HA 0.744 5.083 4.340 -0.002 0.000 0.268 54 L C 1.206 178.049 176.870 -0.045 0.000 1.058 54 L CA -0.707 54.086 54.840 -0.078 0.000 0.803 54 L CB 1.263 43.262 42.059 -0.100 0.000 1.212 54 L HN 0.273 nan 8.230 nan 0.000 0.451 55 A N 1.538 124.345 122.820 -0.021 0.000 2.511 55 A HA 0.192 4.511 4.320 -0.002 0.000 0.242 55 A C 0.503 178.093 177.584 0.010 0.000 1.069 55 A CA -0.025 52.009 52.037 -0.006 0.000 0.763 55 A CB 0.091 19.090 19.000 -0.001 0.000 1.001 55 A HN 0.685 nan 8.150 nan 0.000 0.498 56 S N 0.322 116.029 115.700 0.012 0.000 2.559 56 S HA 0.217 4.686 4.470 -0.002 0.000 0.282 56 S C 0.284 174.912 174.600 0.047 0.000 1.336 56 S CA -0.202 58.017 58.200 0.031 0.000 1.037 56 S CB 0.194 63.405 63.200 0.020 0.000 0.853 56 S HN 0.588 nan 8.310 nan 0.000 0.523 57 V N 4.867 124.825 119.914 0.074 0.000 2.439 57 V HA 0.216 4.335 4.120 -0.002 0.000 0.282 57 V C 0.457 176.589 176.094 0.064 0.000 1.039 57 V CA -0.915 61.431 62.300 0.076 0.000 0.913 57 V CB 1.441 33.333 31.823 0.114 0.000 0.983 57 V HN 0.797 nan 8.190 nan 0.000 0.460 58 N N 4.014 122.739 118.700 0.042 0.000 2.416 58 N HA 0.107 4.846 4.740 -0.002 0.000 0.265 58 N C -0.059 175.478 175.510 0.045 0.000 1.195 58 N CA 0.085 53.154 53.050 0.033 0.000 0.943 58 N CB 0.798 39.294 38.487 0.014 0.000 1.115 58 N HN 0.905 nan 8.380 nan 0.000 0.481 59 T N 0.809 115.403 114.554 0.067 0.000 2.918 59 T HA 0.573 4.922 4.350 -0.002 0.000 0.286 59 T C -0.277 174.465 174.700 0.070 0.000 1.026 59 T CA -0.878 61.292 62.100 0.117 0.000 1.031 59 T CB 1.748 70.754 68.868 0.231 0.000 1.046 59 T HN 0.458 nan 8.240 nan 0.000 0.479 60 Q N 0.641 120.482 119.800 0.068 0.000 2.397 60 Q HA 0.594 4.933 4.340 -0.002 0.000 0.275 60 Q C -0.919 175.098 176.000 0.029 0.000 1.090 60 Q CA -1.089 54.718 55.803 0.007 0.000 0.809 60 Q CB 2.534 31.238 28.738 -0.057 0.000 1.362 60 Q HN 0.934 nan 8.270 nan 0.000 0.431 61 T N -0.940 113.593 114.554 -0.035 0.000 2.797 61 T HA 0.774 5.123 4.350 -0.002 0.000 0.279 61 T C -0.487 174.117 174.700 -0.160 0.000 0.991 61 T CA -0.566 61.492 62.100 -0.070 0.000 0.979 61 T CB 0.470 69.276 68.868 -0.102 0.000 0.943 61 T HN 0.362 nan 8.240 nan 0.000 0.444 62 I N 2.515 122.952 120.570 -0.222 0.000 2.436 62 I HA 0.302 4.471 4.170 -0.002 0.000 0.289 62 I C 0.209 176.170 176.117 -0.261 0.000 1.010 62 I CA -0.652 60.505 61.300 -0.237 0.000 1.098 62 I CB 2.218 40.041 38.000 -0.295 0.000 1.266 62 I HN 0.626 nan 8.210 nan 0.000 0.434 63 Q N 3.538 123.123 119.800 -0.359 0.000 2.402 63 Q HA 0.107 4.446 4.340 -0.002 0.000 0.238 63 Q C 1.047 176.878 176.000 -0.282 0.000 1.126 63 Q CA -0.038 55.355 55.803 -0.684 0.000 0.904 63 Q CB 0.885 29.103 28.738 -0.867 0.000 1.357 63 Q HN 0.748 nan 8.270 nan 0.000 0.491 64 T N 1.213 115.713 114.554 -0.090 0.000 3.023 64 T HA 0.060 4.409 4.350 -0.002 0.000 0.266 64 T C 0.779 175.553 174.700 0.123 0.000 1.093 64 T CA 1.120 63.266 62.100 0.078 0.000 1.129 64 T CB 0.278 69.229 68.868 0.138 0.000 0.899 64 T HN 0.701 nan 8.240 nan 0.000 0.491 65 G N 0.037 108.973 108.800 0.227 0.000 3.310 65 G HA2 0.441 4.400 3.960 -0.002 0.000 0.176 65 G HA3 0.441 4.400 3.960 -0.002 0.000 0.176 65 G C -0.398 174.631 174.900 0.215 0.000 1.307 65 G CA -0.301 44.924 45.100 0.207 0.000 0.935 65 G HN 0.260 nan 8.290 nan 0.000 0.628 66 S N -0.015 115.797 115.700 0.187 0.000 2.549 66 S HA 0.394 4.862 4.470 -0.002 0.000 0.286 66 S C 1.899 176.631 174.600 0.220 0.000 1.314 66 S CA 0.490 58.776 58.200 0.142 0.000 1.062 66 S CB 0.567 63.809 63.200 0.069 0.000 0.865 66 S HN 0.905 nan 8.310 nan 0.000 0.498 67 S N 3.295 119.082 115.700 0.145 0.000 2.465 67 S HA -0.081 4.387 4.470 -0.002 0.000 0.241 67 S C 1.425 176.112 174.600 0.145 0.000 1.000 67 S CA 1.633 59.913 58.200 0.132 0.000 0.964 67 S CB -0.912 nan 63.200 nan 0.000 0.763 67 S HN 0.998 nan 8.310 nan 0.000 0.512 68 N N 0.782 119.550 118.700 0.113 0.000 2.275 68 N HA 0.536 5.275 4.740 -0.002 0.000 0.236 68 N C 0.609 176.131 175.510 0.019 0.000 1.154 68 N CA 0.223 53.315 53.050 0.069 0.000 0.866 68 N CB 0.116 nan 38.487 nan 0.000 1.093 68 N HN 0.608 nan 8.380 nan 0.000 0.515 69 G N -0.838 107.960 108.800 -0.003 0.000 2.557 69 G HA2 0.379 4.338 3.960 -0.002 0.000 0.292 69 G HA3 0.379 4.338 3.960 -0.002 0.000 0.292 69 G C -0.801 173.803 174.900 -0.494 0.000 1.237 69 G CA -0.133 44.802 45.100 -0.275 0.000 0.978 69 G HN 0.275 nan 8.290 nan 0.000 0.498 70 D N -0.487 119.582 120.400 -0.551 0.000 2.441 70 D HA 0.211 4.849 4.640 -0.002 0.000 0.221 70 D C -0.535 175.459 176.300 -0.511 0.000 1.156 70 D CA -0.326 53.441 54.000 -0.387 0.000 0.896 70 D CB 0.145 40.826 40.800 -0.198 0.000 1.028 70 D HN 0.305 nan 8.370 nan 0.000 0.509 71 Y N 1.309 121.614 120.300 0.009 0.000 2.720 71 Y HA 0.133 4.682 4.550 -0.000 0.000 0.277 71 Y C 1.298 177.205 175.900 0.011 0.000 1.144 71 Y CA -0.782 57.320 58.100 0.003 0.000 1.221 71 Y CB -0.010 38.443 38.460 -0.012 0.000 1.163 71 Y HN 0.211 nan 8.280 nan 0.000 0.537 72 S N -1.035 114.721 115.700 0.093 0.000 2.584 72 S HA 0.049 4.518 4.470 -0.002 0.000 0.270 72 S C -0.163 174.502 174.600 0.108 0.000 1.346 72 S CA -0.919 57.333 58.200 0.086 0.000 1.018 72 S CB 0.820 64.054 63.200 0.056 0.000 0.899 72 S HN 0.159 nan 8.310 nan 0.000 0.542 73 D N 1.185 121.652 120.400 0.112 0.000 2.414 73 D HA 0.161 4.800 4.640 -0.002 0.000 0.242 73 D C -0.335 176.065 176.300 0.167 0.000 1.129 73 D CA 0.315 54.408 54.000 0.155 0.000 0.885 73 D CB 0.352 41.242 40.800 0.150 0.000 1.198 73 D HN 0.595 nan 8.370 nan 0.000 0.437 74 D N 1.571 122.105 120.400 0.223 0.000 2.274 74 D HA -0.003 4.636 4.640 -0.002 0.000 0.239 74 D C 0.746 177.157 176.300 0.186 0.000 1.104 74 D CA -0.272 53.841 54.000 0.189 0.000 0.840 74 D CB 1.190 42.119 40.800 0.215 0.000 1.100 74 D HN 0.394 nan 8.370 nan 0.000 0.477 75 Q N 3.247 123.137 119.800 0.149 0.000 2.020 75 Q HA -0.225 4.114 4.340 -0.002 0.000 0.202 75 Q C 1.559 177.642 176.000 0.138 0.000 0.982 75 Q CA 1.509 57.425 55.803 0.187 0.000 0.838 75 Q CB 0.208 28.966 28.738 0.032 0.000 0.899 75 Q HN 0.594 nan 8.270 nan 0.000 0.423 76 Q N -0.400 119.426 119.800 0.044 0.000 2.135 76 Q HA -0.133 4.205 4.340 -0.002 0.000 0.204 76 Q C 2.084 178.019 176.000 -0.108 0.000 0.981 76 Q CA 1.125 56.922 55.803 -0.010 0.000 0.856 76 Q CB -0.318 28.414 28.738 -0.010 0.000 0.902 76 Q HN 0.607 nan 8.270 nan 0.000 0.425 77 G N 0.981 109.713 108.800 -0.113 0.000 2.442 77 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.219 77 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.219 77 G C 1.359 175.735 174.900 -0.874 0.000 1.141 77 G CA 0.580 45.419 45.100 -0.434 0.000 0.763 77 G HN 0.199 nan 8.290 nan 0.000 0.554 78 Q N 0.609 120.263 119.800 -0.243 0.000 2.112 78 Q HA -0.106 4.233 4.340 -0.002 0.000 0.206 78 Q C 2.775 178.652 176.000 -0.205 0.000 0.987 78 Q CA 1.558 57.286 55.803 -0.126 0.000 0.858 78 Q CB -1.285 27.475 28.738 0.038 0.000 0.905 78 Q HN 0.446 nan 8.270 nan 0.000 0.420 79 G N 0.921 109.634 108.800 -0.145 0.000 2.469 79 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.219 79 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.219 79 G C 1.474 176.258 174.900 -0.194 0.000 1.150 79 G CA 1.246 46.282 45.100 -0.106 0.000 0.763 79 G HN 0.414 nan 8.290 nan 0.000 0.561 80 E N 0.434 120.374 120.200 -0.433 0.000 2.051 80 E HA -0.121 4.227 4.350 -0.002 0.000 0.192 80 E C 2.240 178.763 176.600 -0.128 0.000 0.991 80 E CA 1.425 57.587 56.400 -0.396 0.000 0.799 80 E CB -0.517 28.743 29.700 -0.733 0.000 0.748 80 E HN 0.751 nan 8.360 nan 0.000 0.449 81 W N 0.718 122.087 121.300 0.116 0.000 2.425 81 W HA -0.010 4.648 4.660 -0.003 0.000 0.277 81 W C 1.805 178.402 176.519 0.130 0.000 1.231 81 W CA -0.035 57.404 57.345 0.157 0.000 1.248 81 W CB -0.144 29.419 29.460 0.172 0.000 1.117 81 W HN 0.017 nan 8.180 nan 0.000 0.568 82 D N 1.097 121.604 120.400 0.178 0.000 2.087 82 D HA -0.202 4.436 4.640 -0.002 0.000 0.192 82 D C 2.110 178.443 176.300 0.054 0.000 0.993 82 D CA 1.498 55.555 54.000 0.095 0.000 0.828 82 D CB -0.915 39.909 40.800 0.041 0.000 0.968 82 D HN 0.056 nan 8.370 nan 0.000 0.448 83 L N 1.342 122.584 121.223 0.033 0.000 2.013 83 L HA -0.216 4.122 4.340 -0.002 0.000 0.212 83 L C 1.435 178.326 176.870 0.035 0.000 1.073 83 L CA 1.975 56.825 54.840 0.016 0.000 0.753 83 L CB -0.607 41.454 42.059 0.003 0.000 0.890 83 L HN -0.103 nan 8.230 nan 0.000 0.432 84 D N -0.699 119.766 120.400 0.108 0.000 2.078 84 D HA -0.159 4.480 4.640 -0.002 0.000 0.193 84 D C 2.384 178.724 176.300 0.068 0.000 0.990 84 D CA 1.866 55.937 54.000 0.119 0.000 0.827 84 D CB -0.567 40.376 40.800 0.238 0.000 0.975 84 D HN 0.585 nan 8.370 nan 0.000 0.451 85 S N 0.529 116.302 115.700 0.122 0.000 2.355 85 S HA -0.189 4.280 4.470 -0.002 0.000 0.222 85 S C 1.990 176.535 174.600 -0.092 0.000 1.031 85 S CA 0.889 59.129 58.200 0.066 0.000 0.993 85 S CB -0.605 62.752 63.200 0.263 0.000 0.859 85 S HN 0.241 nan 8.310 nan 0.000 0.453 86 Q N 1.131 120.798 119.800 -0.222 0.000 2.124 86 Q HA -0.007 4.332 4.340 -0.002 0.000 0.202 86 Q C 2.445 178.211 176.000 -0.390 0.000 0.977 86 Q CA 1.639 57.035 55.803 -0.679 0.000 0.850 86 Q CB -0.294 27.980 28.738 -0.773 0.000 0.901 86 Q HN 0.611 nan 8.270 nan 0.000 0.429 87 S N 0.528 116.151 115.700 -0.129 0.000 2.387 87 S HA -0.057 4.411 4.470 -0.002 0.000 0.226 87 S C 1.917 176.511 174.600 -0.010 0.000 1.026 87 S CA 0.687 58.891 58.200 0.006 0.000 0.972 87 S CB -0.098 63.092 63.200 -0.018 0.000 0.814 87 S HN 0.266 nan 8.310 nan 0.000 0.477 88 I N 1.236 121.778 120.570 -0.047 0.000 2.127 88 I HA -0.171 3.998 4.170 -0.002 0.000 0.241 88 I C 2.176 178.294 176.117 0.000 0.000 1.075 88 I CA 1.077 62.350 61.300 -0.046 0.000 1.334 88 I CB -0.427 37.539 38.000 -0.055 0.000 1.040 88 I HN 0.143 nan 8.210 nan 0.000 0.405 89 V N 0.846 120.771 119.914 0.019 0.000 2.358 89 V HA -0.193 3.925 4.120 -0.002 0.000 0.246 89 V C 2.548 178.771 176.094 0.214 0.000 1.047 89 V CA 2.068 64.439 62.300 0.119 0.000 1.035 89 V CB -1.428 30.518 31.823 0.207 0.000 0.658 89 V HN 0.588 nan 8.190 nan 0.000 0.452 90 G N -0.277 108.682 108.800 0.265 0.000 2.446 90 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.217 90 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.217 90 G C 1.816 176.864 174.900 0.245 0.000 1.168 90 G CA 1.226 46.533 45.100 0.345 0.000 0.771 90 G HN 0.529 nan 8.290 nan 0.000 0.551 91 S N 1.077 116.900 115.700 0.205 0.000 2.402 91 S HA 0.079 4.548 4.470 -0.002 0.000 0.229 91 S C 2.566 177.207 174.600 0.069 0.000 1.021 91 S CA 0.864 59.151 58.200 0.146 0.000 0.974 91 S CB -0.215 62.986 63.200 0.001 0.000 0.800 91 S HN 0.569 nan 8.310 nan 0.000 0.484 92 A N 0.645 123.492 122.820 0.044 0.000 2.248 92 A HA 0.384 4.703 4.320 -0.002 0.000 0.210 92 A C 1.717 179.322 177.584 0.034 0.000 1.174 92 A CA 0.972 53.017 52.037 0.013 0.000 0.750 92 A CB -0.956 18.044 19.000 0.001 0.000 0.780 92 A HN 0.939 nan 8.150 nan 0.000 0.478 93 G N -3.013 105.830 108.800 0.071 0.000 2.132 93 G HA2 0.183 4.141 3.960 -0.002 0.000 0.234 93 G HA3 0.183 4.141 3.960 -0.002 0.000 0.234 93 G C 1.372 176.312 174.900 0.066 0.000 0.989 93 G CA 0.688 45.827 45.100 0.065 0.000 0.676 93 G HN 2.108 nan 8.290 nan 0.000 0.522 94 G N -2.064 106.794 108.800 0.096 0.000 2.176 94 G HA2 0.412 4.371 3.960 -0.002 0.000 0.232 94 G HA3 0.412 4.371 3.960 -0.002 0.000 0.232 94 G C 0.430 175.376 174.900 0.078 0.000 0.986 94 G CA 1.012 46.171 45.100 0.098 0.000 0.643 94 G HN 2.500 nan 8.290 nan 0.000 0.522 95 A N -1.041 121.814 122.820 0.058 0.000 2.517 95 A HA 0.943 5.262 4.320 -0.002 0.000 0.297 95 A C -0.305 177.289 177.584 0.017 0.000 1.050 95 A CA 0.082 52.141 52.037 0.037 0.000 0.694 95 A CB 1.778 20.788 19.000 0.017 0.000 1.277 95 A HN 1.894 nan 8.150 nan 0.000 0.400 96 V N 0.441 120.362 119.914 0.012 0.000 3.074 96 V HA 0.577 4.696 4.120 -0.002 0.000 0.314 96 V C 1.082 177.167 176.094 -0.016 0.000 1.117 96 V CA -0.346 61.945 62.300 -0.014 0.000 1.014 96 V CB 1.493 33.302 31.823 -0.024 0.000 1.057 96 V HN 1.065 nan 8.190 nan 0.000 0.438 97 Q N 0.557 120.339 119.800 -0.030 0.000 2.050 97 Q HA -0.035 4.304 4.340 -0.002 0.000 0.202 97 Q C 0.803 176.791 176.000 -0.019 0.000 0.980 97 Q CA 2.126 57.914 55.803 -0.025 0.000 0.840 97 Q CB 0.209 28.927 28.738 -0.033 0.000 0.898 97 Q HN 0.860 nan 8.270 nan 0.000 0.424 98 Q N -0.711 119.073 119.800 -0.027 0.000 2.479 98 Q HA 0.384 4.723 4.340 -0.002 0.000 0.276 98 Q C -2.253 173.715 176.000 -0.055 0.000 0.989 98 Q CA -0.616 55.171 55.803 -0.027 0.000 0.864 98 Q CB 1.321 30.044 28.738 -0.026 0.000 1.444 98 Q HN 0.209 nan 8.270 nan 0.000 0.388 99 L N 4.115 125.298 121.223 -0.066 0.000 2.294 99 L HA 0.521 4.860 4.340 -0.002 0.000 0.283 99 L C -1.581 175.145 176.870 -0.240 0.000 1.015 99 L CA -0.207 54.529 54.840 -0.173 0.000 0.831 99 L CB 1.303 43.269 42.059 -0.156 0.000 1.217 99 L HN 0.639 nan 8.230 nan 0.000 0.420 100 L N 5.159 126.203 121.223 -0.299 0.000 2.282 100 L HA 0.441 4.780 4.340 -0.002 0.000 0.288 100 L C -0.908 175.676 176.870 -0.477 0.000 1.033 100 L CA -0.377 54.264 54.840 -0.331 0.000 0.807 100 L CB 0.908 42.772 42.059 -0.324 0.000 1.209 100 L HN 0.411 nan 8.230 nan 0.000 0.423 101 F N 2.406 122.193 119.950 -0.272 0.000 2.334 101 F HA 0.308 4.834 4.527 -0.002 0.000 0.367 101 F C -0.213 175.400 175.800 -0.312 0.000 1.115 101 F CA -0.465 57.404 58.000 -0.219 0.000 1.116 101 F CB 0.393 39.279 39.000 -0.190 0.000 1.230 101 F HN 0.258 nan 8.300 nan 0.000 0.484 102 Y N 4.056 124.359 120.300 0.005 0.000 2.600 102 Y HA 0.308 4.856 4.550 -0.003 0.000 0.351 102 Y C 0.336 176.202 175.900 -0.057 0.000 1.042 102 Y CA -0.478 57.612 58.100 -0.015 0.000 1.333 102 Y CB 0.196 38.666 38.460 0.018 0.000 1.172 102 Y HN 0.401 nan 8.280 nan 0.000 0.517 103 M N 3.468 123.079 119.600 0.018 0.000 2.120 103 M HA 0.425 4.904 4.480 -0.002 0.000 0.354 103 M C 0.266 176.631 176.300 0.109 0.000 1.287 103 M CA -0.432 54.864 55.300 -0.007 0.000 1.103 103 M CB 0.783 33.358 32.600 -0.041 0.000 1.623 103 M HN 0.624 nan 8.290 nan 0.000 0.471 104 A N 2.521 125.386 122.820 0.075 0.000 2.388 104 A HA 0.188 4.507 4.320 -0.002 0.000 0.257 104 A C -0.177 177.507 177.584 0.166 0.000 1.095 104 A CA -0.532 51.568 52.037 0.105 0.000 0.791 104 A CB 0.278 19.276 19.000 -0.004 0.000 1.029 104 A HN 0.766 nan 8.150 nan 0.000 0.489 105 D N 1.237 121.716 120.400 0.132 0.000 2.425 105 D HA 0.071 4.709 4.640 -0.002 0.000 0.247 105 D C 0.796 177.004 176.300 -0.153 0.000 1.147 105 D CA 0.499 54.380 54.000 -0.197 0.000 0.879 105 D CB 0.841 41.535 40.800 -0.176 0.000 1.179 105 D HN 0.551 nan 8.370 nan 0.000 0.456 106 Q N 1.287 120.965 119.800 -0.204 0.000 2.425 106 Q HA -0.017 4.322 4.340 -0.002 0.000 0.204 106 Q C 1.534 177.476 176.000 -0.096 0.000 0.933 106 Q CA 0.288 56.032 55.803 -0.098 0.000 0.939 106 Q CB 0.339 29.041 28.738 -0.059 0.000 1.044 106 Q HN 0.529 nan 8.270 nan 0.000 0.513 107 S N -1.033 114.587 115.700 -0.134 0.000 2.517 107 S HA 0.305 4.773 4.470 -0.002 0.000 0.214 107 S C 0.950 175.509 174.600 -0.068 0.000 0.991 107 S CA -0.154 57.988 58.200 -0.097 0.000 0.906 107 S CB 0.314 63.445 63.200 -0.116 0.000 0.789 107 S HN 0.238 nan 8.310 nan 0.000 0.513 108 A N 2.411 125.192 122.820 -0.066 0.000 2.406 108 A HA 0.581 4.900 4.320 -0.002 0.000 0.243 108 A C 0.741 178.309 177.584 -0.026 0.000 1.082 108 A CA 0.061 52.076 52.037 -0.035 0.000 0.786 108 A CB 0.026 19.014 19.000 -0.021 0.000 1.029 108 A HN 0.797 nan 8.150 nan 0.000 0.495 109 S N 0.519 116.210 115.700 -0.014 0.000 2.652 109 S HA 0.659 5.127 4.470 -0.002 0.000 0.270 109 S C 1.014 175.611 174.600 -0.006 0.000 1.243 109 S CA 0.037 58.230 58.200 -0.012 0.000 0.999 109 S CB 0.618 63.815 63.200 -0.006 0.000 0.973 109 S HN 2.580 nan 8.310 nan 0.000 0.544 110 G N 2.022 110.817 108.800 -0.008 0.000 2.632 110 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.322 110 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.322 110 G C 0.268 175.163 174.900 -0.010 0.000 1.326 110 G CA 0.510 45.608 45.100 -0.003 0.000 0.986 110 G HN 0.841 nan 8.290 nan 0.000 0.541 111 N N 1.553 120.270 118.700 0.027 0.000 2.295 111 N HA 0.066 4.805 4.740 -0.002 0.000 0.221 111 N C 2.164 177.716 175.510 0.069 0.000 1.129 111 N CA 1.191 54.266 53.050 0.041 0.000 0.836 111 N CB 0.097 38.674 38.487 0.150 0.000 1.040 111 N HN 0.806 nan 8.380 nan 0.000 0.494 112 T N -3.231 111.349 114.554 0.043 0.000 2.915 112 T HA -0.046 4.303 4.350 -0.002 0.000 0.269 112 T C 2.009 176.727 174.700 0.030 0.000 1.071 112 T CA 1.158 63.285 62.100 0.045 0.000 1.132 112 T CB -0.214 68.672 68.868 0.030 0.000 0.878 112 T HN 0.133 nan 8.240 nan 0.000 0.479 113 G N 1.474 110.279 108.800 0.009 0.000 2.404 113 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.215 113 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.215 113 G C 1.400 176.284 174.900 -0.027 0.000 1.174 113 G CA 0.783 45.884 45.100 0.002 0.000 0.780 113 G HN 0.457 nan 8.290 nan 0.000 0.537 114 L N 0.999 122.191 121.223 -0.052 0.000 2.046 114 L HA -0.014 4.325 4.340 -0.002 0.000 0.208 114 L C 2.954 179.649 176.870 -0.292 0.000 1.077 114 L CA 2.441 57.162 54.840 -0.198 0.000 0.747 114 L CB -0.895 41.107 42.059 -0.095 0.000 0.896 114 L HN 0.189 nan 8.230 nan 0.000 0.432 115 T N -0.655 113.903 114.554 0.006 0.000 2.684 115 T HA -0.247 4.101 4.350 -0.002 0.000 0.267 115 T C 1.767 176.509 174.700 0.069 0.000 1.036 115 T CA 1.871 64.056 62.100 0.141 0.000 1.148 115 T CB -0.229 68.738 68.868 0.165 0.000 0.863 115 T HN 0.504 nan 8.240 nan 0.000 0.436 116 Q N 0.730 120.551 119.800 0.036 0.000 2.181 116 Q HA -0.003 4.336 4.340 -0.002 0.000 0.205 116 Q C 2.612 178.638 176.000 0.045 0.000 0.980 116 Q CA 1.337 57.170 55.803 0.049 0.000 0.862 116 Q CB -0.314 28.460 28.738 0.060 0.000 0.905 116 Q HN 0.554 nan 8.270 nan 0.000 0.429 117 A N 0.495 123.298 122.820 -0.028 0.000 1.897 117 A HA -0.105 4.213 4.320 -0.002 0.000 0.215 117 A C 1.796 179.397 177.584 0.029 0.000 1.181 117 A CA 0.869 52.898 52.037 -0.013 0.000 0.620 117 A CB -0.751 18.195 19.000 -0.091 0.000 0.821 117 A HN 0.353 nan 8.150 nan 0.000 0.443 118 F N 0.092 120.116 119.950 0.124 0.000 2.134 118 F HA -0.212 4.314 4.527 -0.002 0.000 0.299 118 F C 2.342 178.171 175.800 0.047 0.000 1.097 118 F CA 1.311 59.387 58.000 0.127 0.000 1.264 118 F CB -0.416 38.582 39.000 -0.004 0.000 1.001 118 F HN 0.310 nan 8.300 nan 0.000 0.479 119 N N 0.286 119.090 118.700 0.173 0.000 2.166 119 N HA -0.227 4.512 4.740 -0.002 0.000 0.186 119 N C 1.763 177.319 175.510 0.077 0.000 1.019 119 N CA 1.091 54.195 53.050 0.090 0.000 0.856 119 N CB -0.168 38.355 38.487 0.061 0.000 0.993 119 N HN 0.116 nan 8.380 nan 0.000 0.426 120 Q N 0.077 119.922 119.800 0.075 0.000 2.079 120 Q HA 0.127 4.466 4.340 -0.002 0.000 0.200 120 Q C 1.888 177.883 176.000 -0.009 0.000 0.974 120 Q CA 1.754 57.610 55.803 0.088 0.000 0.840 120 Q CB -0.643 28.203 28.738 0.181 0.000 0.898 120 Q HN 0.432 nan 8.270 nan 0.000 0.430 121 A N -0.645 121.986 122.820 -0.316 0.000 1.940 121 A HA -0.144 4.174 4.320 -0.002 0.000 0.219 121 A C 2.229 179.720 177.584 -0.155 0.000 1.176 121 A CA 1.743 53.332 52.037 -0.747 0.000 0.631 121 A CB -0.758 17.650 19.000 -0.988 0.000 0.814 121 A HN 0.275 nan 8.150 nan 0.000 0.446 122 V N -0.701 119.243 119.914 0.050 0.000 2.323 122 V HA -0.168 3.951 4.120 -0.002 0.000 0.244 122 V C 2.804 178.941 176.094 0.072 0.000 1.041 122 V CA 2.179 64.552 62.300 0.122 0.000 1.025 122 V CB -0.711 31.209 31.823 0.161 0.000 0.656 122 V HN 0.675 nan 8.190 nan 0.000 0.451 123 S N 0.027 115.764 115.700 0.061 0.000 2.368 123 S HA -0.244 4.225 4.470 -0.002 0.000 0.225 123 S C 1.738 176.377 174.600 0.065 0.000 1.030 123 S CA 1.958 60.194 58.200 0.059 0.000 0.999 123 S CB -0.482 62.753 63.200 0.058 0.000 0.844 123 S HN 0.639 nan 8.310 nan 0.000 0.459 124 D N 1.346 121.796 120.400 0.082 0.000 2.144 124 D HA -0.065 4.573 4.640 -0.002 0.000 0.199 124 D C 1.085 177.431 176.300 0.078 0.000 0.984 124 D CA 0.977 55.036 54.000 0.099 0.000 0.834 124 D CB -0.738 40.168 40.800 0.177 0.000 0.955 124 D HN 0.534 nan 8.370 nan 0.000 0.465 125 N N -0.712 118.027 118.700 0.065 0.000 2.721 125 N HA -0.197 4.542 4.740 -0.002 0.000 0.249 125 N C 0.751 176.292 175.510 0.052 0.000 1.072 125 N CA 0.807 53.889 53.050 0.054 0.000 0.710 125 N CB -1.010 37.507 38.487 0.051 0.000 0.993 125 N HN 0.248 nan 8.380 nan 0.000 0.547 126 V N -3.772 116.185 119.914 0.071 0.000 3.455 126 V HA 0.615 4.734 4.120 -0.002 0.000 0.250 126 V C 0.937 177.059 176.094 0.047 0.000 1.230 126 V CA 0.615 62.950 62.300 0.057 0.000 1.105 126 V CB 0.138 31.998 31.823 0.063 0.000 0.850 126 V HN 0.470 nan 8.190 nan 0.000 0.461 127 A N 1.255 124.115 122.820 0.066 0.000 2.409 127 A HA 0.477 4.796 4.320 -0.002 0.000 0.267 127 A C 1.131 178.702 177.584 -0.021 0.000 1.127 127 A CA 0.206 52.257 52.037 0.023 0.000 0.795 127 A CB 0.830 19.860 19.000 0.050 0.000 1.061 127 A HN 0.392 nan 8.150 nan 0.000 0.502 128 K N 1.811 122.195 120.400 -0.027 0.000 2.155 128 K HA 0.060 4.379 4.320 -0.002 0.000 0.203 128 K C 0.045 176.645 176.600 0.000 0.000 1.052 128 K CA 1.389 57.665 56.287 -0.018 0.000 0.948 128 K CB 0.038 32.507 32.500 -0.052 0.000 0.728 128 K HN 0.507 nan 8.250 nan 0.000 0.448 129 V N 1.278 121.174 119.914 -0.031 0.000 2.709 129 V HA 0.436 4.555 4.120 -0.002 0.000 0.308 129 V C -1.070 174.957 176.094 -0.112 0.000 1.062 129 V CA -1.018 61.279 62.300 -0.005 0.000 0.901 129 V CB 1.874 33.741 31.823 0.073 0.000 1.003 129 V HN -0.085 nan 8.190 nan 0.000 0.425 130 I N 3.475 123.914 120.570 -0.218 0.000 2.447 130 I HA 0.384 4.553 4.170 -0.002 0.000 0.287 130 I C 0.001 176.061 176.117 -0.095 0.000 1.023 130 I CA -0.216 60.918 61.300 -0.277 0.000 1.083 130 I CB 1.790 39.337 38.000 -0.756 0.000 1.245 130 I HN 0.626 nan 8.210 nan 0.000 0.434 131 N N 5.331 124.040 118.700 0.016 0.000 2.499 131 N HA 0.416 5.154 4.740 -0.002 0.000 0.281 131 N C -1.348 174.290 175.510 0.213 0.000 1.098 131 N CA -0.092 53.024 53.050 0.109 0.000 0.979 131 N CB 1.436 39.974 38.487 0.085 0.000 1.121 131 N HN 0.360 nan 8.380 nan 0.000 0.466 132 V N 2.768 122.831 119.914 0.248 0.000 2.380 132 V HA 0.146 4.264 4.120 -0.002 0.000 0.272 132 V C 0.017 176.272 176.094 0.269 0.000 1.011 132 V CA -0.624 61.869 62.300 0.321 0.000 0.826 132 V CB 0.945 32.984 31.823 0.360 0.000 1.040 132 V HN 0.635 nan 8.190 nan 0.000 0.441 133 S N 6.118 121.997 115.700 0.299 0.000 3.149 133 S HA 0.576 5.045 4.470 -0.002 0.000 0.228 133 S C -0.147 174.630 174.600 0.295 0.000 1.393 133 S CA -0.095 58.259 58.200 0.257 0.000 1.224 133 S CB -0.541 62.796 63.200 0.230 0.000 1.112 133 S HN 0.553 nan 8.310 nan 0.000 0.502 134 L N -0.585 120.829 121.223 0.317 0.000 2.479 134 L HA 0.970 5.309 4.340 -0.002 0.000 0.255 134 L C 0.127 177.221 176.870 0.372 0.000 1.026 134 L CA -0.962 54.097 54.840 0.365 0.000 0.842 134 L CB 2.029 44.356 42.059 0.446 0.000 1.444 134 L HN 0.284 nan 8.230 nan 0.000 0.409 135 G N -0.510 108.571 108.800 0.469 0.000 2.328 135 G HA2 0.543 4.502 3.960 -0.002 0.000 0.295 135 G HA3 0.543 4.502 3.960 -0.002 0.000 0.295 135 G C -2.727 172.594 174.900 0.702 0.000 1.413 135 G CA -0.215 45.181 45.100 0.495 0.000 0.817 135 G HN 1.039 nan 8.290 nan 0.000 0.546 136 W N -2.207 119.224 121.300 0.219 0.000 2.926 136 W HA 0.541 5.201 4.660 0.000 0.000 0.361 136 W C -0.161 176.481 176.519 0.205 0.000 1.195 136 W CA -1.147 56.311 57.345 0.189 0.000 1.177 136 W CB 0.579 30.148 29.460 0.180 0.000 1.453 136 W HN 1.045 nan 8.180 nan 0.000 0.571 137 c N 3.776 122.520 118.600 0.239 0.000 2.409 137 c HA -0.037 4.532 4.570 -0.002 0.000 0.398 137 c C 1.991 176.070 174.090 -0.018 0.000 1.507 137 c CA 1.227 57.627 56.329 0.118 0.000 1.460 137 c CB -1.171 41.452 42.510 0.187 0.000 2.472 137 c HN 0.893 nan 8.230 nan 0.000 0.614 138 E N 4.970 125.175 120.200 0.009 0.000 2.160 138 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 138 E C 1.954 178.586 176.600 0.053 0.000 0.991 138 E CA 1.615 58.023 56.400 0.014 0.000 0.810 138 E CB -0.228 29.576 29.700 0.174 0.000 0.742 138 E HN 0.846 nan 8.360 nan 0.000 0.466 139 A N 1.527 124.445 122.820 0.163 0.000 1.969 139 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 139 A C 1.709 179.346 177.584 0.089 0.000 1.169 139 A CA 1.641 53.814 52.037 0.226 0.000 0.635 139 A CB -0.297 18.820 19.000 0.195 0.000 0.810 139 A HN 0.209 nan 8.150 nan 0.000 0.445 140 D N 0.161 120.628 120.400 0.111 0.000 2.123 140 D HA -0.003 4.636 4.640 -0.002 0.000 0.200 140 D C 2.261 178.663 176.300 0.170 0.000 0.976 140 D CA 1.461 55.566 54.000 0.175 0.000 0.831 140 D CB -0.478 40.520 40.800 0.329 0.000 0.974 140 D HN 0.395 nan 8.370 nan 0.000 0.469 141 A N 1.110 123.972 122.820 0.069 0.000 1.933 141 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 141 A C 2.000 179.446 177.584 -0.231 0.000 1.175 141 A CA 1.562 53.572 52.037 -0.045 0.000 0.628 141 A CB -0.739 17.935 19.000 -0.542 0.000 0.814 141 A HN 0.248 nan 8.150 nan 0.000 0.444 142 N N 0.312 118.807 118.700 -0.341 0.000 2.142 142 N HA -0.141 4.598 4.740 -0.002 0.000 0.186 142 N C 1.963 177.309 175.510 -0.274 0.000 1.023 142 N CA 1.387 54.148 53.050 -0.481 0.000 0.852 142 N CB -0.232 37.727 38.487 -0.880 0.000 0.998 142 N HN 0.360 nan 8.380 nan 0.000 0.424 143 A N 1.181 123.919 122.820 -0.137 0.000 1.948 143 A HA -0.192 4.127 4.320 -0.002 0.000 0.220 143 A C 1.340 178.894 177.584 -0.049 0.000 1.177 143 A CA 2.168 54.166 52.037 -0.064 0.000 0.636 143 A CB -0.416 18.585 19.000 0.002 0.000 0.815 143 A HN 0.694 nan 8.150 nan 0.000 0.449 144 D N -3.493 116.890 120.400 -0.029 0.000 2.440 144 D HA 0.346 4.984 4.640 -0.002 0.000 0.216 144 D C 1.007 177.293 176.300 -0.024 0.000 1.150 144 D CA 0.678 54.674 54.000 -0.006 0.000 0.832 144 D CB -0.452 40.371 40.800 0.039 0.000 0.992 144 D HN 0.767 nan 8.370 nan 0.000 0.502 145 G N -0.204 108.549 108.800 -0.078 0.000 2.179 145 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.260 145 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.260 145 G C 1.198 176.053 174.900 -0.075 0.000 0.977 145 G CA 0.736 45.781 45.100 -0.092 0.000 0.641 145 G HN 0.362 nan 8.290 nan 0.000 0.533 146 T N 0.445 114.980 114.554 -0.032 0.000 2.746 146 T HA -0.019 4.329 4.350 -0.002 0.000 0.267 146 T C 2.420 177.066 174.700 -0.090 0.000 1.039 146 T CA 1.407 63.541 62.100 0.058 0.000 1.142 146 T CB -0.115 68.917 68.868 0.273 0.000 0.866 146 T HN 0.403 nan 8.240 nan 0.000 0.444 147 L N 0.795 121.752 121.223 -0.443 0.000 1.990 147 L HA -0.257 4.081 4.340 -0.002 0.000 0.213 147 L C 2.866 179.468 176.870 -0.447 0.000 1.072 147 L CA 2.016 56.288 54.840 -0.947 0.000 0.755 147 L CB -0.432 40.901 42.059 -1.209 0.000 0.889 147 L HN 0.321 nan 8.230 nan 0.000 0.432 148 Q N -0.522 119.095 119.800 -0.306 0.000 2.061 148 Q HA -0.270 4.069 4.340 -0.002 0.000 0.204 148 Q C 2.104 178.053 176.000 -0.086 0.000 0.984 148 Q CA 2.149 57.850 55.803 -0.169 0.000 0.846 148 Q CB -0.274 28.381 28.738 -0.139 0.000 0.902 148 Q HN 0.637 nan 8.270 nan 0.000 0.421 149 A N 0.904 123.688 122.820 -0.061 0.000 1.865 149 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 149 A C 1.890 179.451 177.584 -0.039 0.000 1.191 149 A CA 1.902 53.924 52.037 -0.024 0.000 0.623 149 A CB -0.770 18.240 19.000 0.017 0.000 0.826 149 A HN 0.624 nan 8.150 nan 0.000 0.444 150 E N -0.868 119.344 120.200 0.019 0.000 2.106 150 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 150 E C 1.597 177.973 176.600 -0.374 0.000 0.984 150 E CA 0.906 57.220 56.400 -0.144 0.000 0.806 150 E CB -0.194 29.652 29.700 0.242 0.000 0.750 150 E HN 0.530 nan 8.360 nan 0.000 0.458 151 D N 0.685 121.151 120.400 0.109 0.000 2.144 151 D HA -0.118 4.521 4.640 -0.002 0.000 0.199 151 D C 1.848 178.132 176.300 -0.028 0.000 0.984 151 D CA 0.899 55.014 54.000 0.193 0.000 0.834 151 D CB 0.074 41.050 40.800 0.293 0.000 0.955 151 D HN 0.035 nan 8.370 nan 0.000 0.465 152 R N -0.255 120.200 120.500 -0.076 0.000 2.096 152 R HA -0.055 4.284 4.340 -0.002 0.000 0.235 152 R C 2.484 178.709 176.300 -0.124 0.000 1.127 152 R CA 0.872 56.928 56.100 -0.073 0.000 0.968 152 R CB -0.183 30.081 30.300 -0.059 0.000 0.861 152 R HN 0.293 nan 8.270 nan 0.000 0.440 153 I N -0.247 120.168 120.570 -0.258 0.000 2.252 153 I HA -0.230 3.938 4.170 -0.002 0.000 0.245 153 I C 1.563 177.491 176.117 -0.316 0.000 1.102 153 I CA 1.154 62.269 61.300 -0.309 0.000 1.385 153 I CB -0.200 37.544 38.000 -0.426 0.000 1.064 153 I HN 0.018 nan 8.210 nan 0.000 0.414 154 F N 1.118 120.929 119.950 -0.231 0.000 2.186 154 F HA -0.105 4.421 4.527 -0.003 0.000 0.299 154 F C 2.638 178.324 175.800 -0.189 0.000 1.090 154 F CA 0.820 58.625 58.000 -0.325 0.000 1.307 154 F CB -1.421 37.318 39.000 -0.434 0.000 1.019 154 F HN -0.013 nan 8.300 nan 0.000 0.489 155 A N 0.015 122.843 122.820 0.014 0.000 1.908 155 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 155 A C 2.286 179.859 177.584 -0.019 0.000 1.181 155 A CA 2.487 54.513 52.037 -0.019 0.000 0.627 155 A CB -1.413 17.585 19.000 -0.002 0.000 0.818 155 A HN 0.373 nan 8.150 nan 0.000 0.445 156 T N 0.342 114.893 114.554 -0.006 0.000 2.788 156 T HA -0.023 4.326 4.350 -0.002 0.000 0.268 156 T C 2.199 176.929 174.700 0.051 0.000 1.044 156 T CA 1.573 63.684 62.100 0.017 0.000 1.139 156 T CB -0.508 68.369 68.868 0.015 0.000 0.867 156 T HN 0.634 nan 8.240 nan 0.000 0.454 157 A N 1.802 124.679 122.820 0.095 0.000 1.851 157 A HA 0.072 4.391 4.320 -0.002 0.000 0.216 157 A C 2.717 180.364 177.584 0.106 0.000 1.195 157 A CA 2.062 54.212 52.037 0.188 0.000 0.622 157 A CB -1.358 17.907 19.000 0.442 0.000 0.831 157 A HN 0.516 nan 8.150 nan 0.000 0.444 158 A N -0.285 122.515 122.820 -0.033 0.000 1.908 158 A HA 0.088 4.406 4.320 -0.002 0.000 0.218 158 A C 2.490 180.061 177.584 -0.022 0.000 1.181 158 A CA 2.403 54.326 52.037 -0.191 0.000 0.627 158 A CB -1.072 17.547 19.000 -0.635 0.000 0.818 158 A HN 1.215 nan 8.150 nan 0.000 0.445 159 A N -0.044 122.770 122.820 -0.009 0.000 2.015 159 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 159 A C 1.999 179.612 177.584 0.050 0.000 1.163 159 A CA 1.497 53.549 52.037 0.026 0.000 0.646 159 A CB -0.499 18.514 19.000 0.021 0.000 0.806 159 A HN 0.811 nan 8.150 nan 0.000 0.448 160 Q N -1.970 117.868 119.800 0.062 0.000 2.246 160 Q HA 0.400 4.739 4.340 -0.002 0.000 0.202 160 Q C 0.859 176.911 176.000 0.087 0.000 0.883 160 Q CA 0.513 56.357 55.803 0.068 0.000 0.952 160 Q CB -0.056 28.721 28.738 0.064 0.000 1.078 160 Q HN 0.848 nan 8.270 nan 0.000 0.493 161 G N 0.880 109.750 108.800 0.117 0.000 2.157 161 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.248 161 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.248 161 G C -0.224 174.788 174.900 0.186 0.000 0.979 161 G CA -0.013 45.179 45.100 0.152 0.000 0.650 161 G HN 0.429 nan 8.290 nan 0.000 0.529 162 Q N 0.515 120.425 119.800 0.183 0.000 2.293 162 Q HA 0.528 4.867 4.340 -0.002 0.000 0.251 162 Q C -0.344 175.845 176.000 0.314 0.000 0.930 162 Q CA 0.225 56.138 55.803 0.183 0.000 0.893 162 Q CB 1.084 29.892 28.738 0.117 0.000 1.215 162 Q HN 0.170 nan 8.270 nan 0.000 0.425 163 T N 2.953 117.690 114.554 0.304 0.000 2.770 163 T HA 0.345 4.693 4.350 -0.002 0.000 0.297 163 T C -0.759 174.079 174.700 0.229 0.000 0.997 163 T CA -0.353 61.997 62.100 0.416 0.000 0.949 163 T CB 0.030 69.171 68.868 0.455 0.000 0.941 163 T HN 0.250 nan 8.240 nan 0.000 0.457 164 F N 2.415 122.507 119.950 0.236 0.000 2.420 164 F HA 0.409 4.934 4.527 -0.002 0.000 0.352 164 F C 1.081 176.942 175.800 0.102 0.000 1.108 164 F CA -0.163 57.894 58.000 0.094 0.000 1.162 164 F CB 1.170 40.103 39.000 -0.112 0.000 1.118 164 F HN 0.375 nan 8.300 nan 0.000 0.510 165 S N 3.773 119.622 115.700 0.249 0.000 2.449 165 S HA 0.761 5.230 4.470 -0.002 0.000 0.310 165 S C -1.136 173.554 174.600 0.149 0.000 1.096 165 S CA -0.546 57.791 58.200 0.229 0.000 1.095 165 S CB 0.643 64.044 63.200 0.336 0.000 1.007 165 S HN 0.357 nan 8.310 nan 0.000 0.474 166 V N 4.419 124.372 119.914 0.065 0.000 2.531 166 V HA 0.437 4.556 4.120 -0.002 0.000 0.301 166 V C 0.071 176.187 176.094 0.036 0.000 1.034 166 V CA -0.951 61.362 62.300 0.023 0.000 0.865 166 V CB 1.889 33.631 31.823 -0.135 0.000 0.995 166 V HN 0.927 nan 8.190 nan 0.000 0.424 167 S N 2.465 118.214 115.700 0.082 0.000 2.546 167 S HA 0.025 4.493 4.470 -0.002 0.000 0.290 167 S C 1.463 176.110 174.600 0.079 0.000 1.290 167 S CA 0.285 58.541 58.200 0.094 0.000 1.069 167 S CB 0.967 64.248 63.200 0.135 0.000 0.846 167 S HN 1.086 nan 8.310 nan 0.000 0.495 168 S N 2.237 117.986 115.700 0.081 0.000 2.461 168 S HA 0.358 4.827 4.470 -0.002 0.000 0.228 168 S C 0.997 175.653 174.600 0.093 0.000 1.005 168 S CA 0.196 58.436 58.200 0.067 0.000 0.942 168 S CB -0.447 62.787 63.200 0.057 0.000 0.776 168 S HN 1.462 nan 8.310 nan 0.000 0.514 169 G N 0.167 109.055 108.800 0.147 0.000 2.357 169 G HA2 0.233 4.191 3.960 -0.002 0.000 0.643 169 G HA3 0.233 4.191 3.960 -0.002 0.000 0.643 169 G C -1.519 173.527 174.900 0.243 0.000 1.358 169 G CA -0.178 45.019 45.100 0.160 0.000 0.986 169 G HN 0.103 nan 8.290 nan 0.000 0.620 170 D N -0.267 120.257 120.400 0.207 0.000 2.563 170 D HA 0.283 4.922 4.640 -0.002 0.000 0.237 170 D C 0.936 177.143 176.300 -0.156 0.000 1.282 170 D CA 0.061 54.218 54.000 0.261 0.000 0.816 170 D CB 1.182 42.324 40.800 0.570 0.000 1.066 170 D HN 0.356 nan 8.370 nan 0.000 0.501 171 E N 0.349 120.461 120.200 -0.147 0.000 2.548 171 E HA 0.364 4.713 4.350 -0.002 0.000 0.206 171 E C 1.204 177.697 176.600 -0.178 0.000 1.005 171 E CA -0.081 56.190 56.400 -0.214 0.000 0.951 171 E CB 0.717 30.348 29.700 -0.116 0.000 1.035 171 E HN 0.219 nan 8.360 nan 0.000 0.470 172 G N 0.742 109.413 108.800 -0.214 0.000 2.582 172 G HA2 -0.386 3.572 3.960 -0.002 0.000 0.288 172 G HA3 -0.386 3.572 3.960 -0.002 0.000 0.288 172 G C 1.209 175.959 174.900 -0.251 0.000 1.247 172 G CA 0.764 45.721 45.100 -0.238 0.000 0.972 172 G HN 0.580 nan 8.290 nan 0.000 0.557 173 V N -2.872 116.765 119.914 -0.461 0.000 3.305 173 V HA 0.233 4.352 4.120 -0.002 0.000 0.269 173 V C 1.569 177.411 176.094 -0.421 0.000 1.157 173 V CA 2.069 64.052 62.300 -0.527 0.000 1.157 173 V CB -0.871 30.389 31.823 -0.938 0.000 0.772 173 V HN 0.654 nan 8.190 nan 0.000 0.498 174 Y N 0.379 120.662 120.300 -0.027 0.000 2.867 174 Y HA 0.405 4.953 4.550 -0.002 0.000 0.351 174 Y C 1.941 177.832 175.900 -0.014 0.000 1.046 174 Y CA -0.234 57.860 58.100 -0.009 0.000 1.520 174 Y CB 0.320 38.758 38.460 -0.035 0.000 1.337 174 Y HN 0.241 nan 8.280 nan 0.000 0.525 175 E N 0.360 120.616 120.200 0.093 0.000 2.077 175 E HA -0.165 4.183 4.350 -0.002 0.000 0.193 175 E C 1.369 178.036 176.600 0.111 0.000 0.989 175 E CA 1.618 58.066 56.400 0.079 0.000 0.800 175 E CB -0.226 29.509 29.700 0.058 0.000 0.746 175 E HN 0.495 nan 8.360 nan 0.000 0.452 176 c N 0.693 119.360 118.600 0.112 0.000 2.697 176 c HA 0.281 4.850 4.570 -0.002 0.000 0.267 176 c C 1.015 175.166 174.090 0.100 0.000 1.278 176 c CA -0.382 56.011 56.329 0.108 0.000 1.708 176 c CB -1.640 40.920 42.510 0.085 0.000 1.860 176 c HN 0.295 nan 8.230 nan 0.000 0.589 177 N N 2.556 121.327 118.700 0.118 0.000 3.034 177 N HA 0.092 4.831 4.740 -0.002 0.000 0.265 177 N C 0.143 175.720 175.510 0.111 0.000 1.166 177 N CA 0.355 53.457 53.050 0.087 0.000 1.081 177 N CB -0.836 37.690 38.487 0.064 0.000 1.378 177 N HN 0.222 nan 8.380 nan 0.000 0.520 178 N N 1.890 120.637 118.700 0.077 0.000 2.747 178 N HA -0.252 4.487 4.740 -0.002 0.000 0.249 178 N C -0.949 174.681 175.510 0.200 0.000 1.107 178 N CA 0.635 53.727 53.050 0.070 0.000 0.707 178 N CB -0.696 37.721 38.487 -0.116 0.000 1.054 178 N HN 0.716 nan 8.380 nan 0.000 0.555 179 R N -0.936 119.656 120.500 0.153 0.000 3.146 179 R HA -0.204 4.135 4.340 -0.002 0.000 0.250 179 R C 0.821 177.149 176.300 0.046 0.000 0.912 179 R CA 1.420 57.585 56.100 0.109 0.000 0.633 179 R CB -1.751 28.609 30.300 0.100 0.000 1.180 179 R HN 0.814 nan 8.270 nan 0.000 0.464 180 G N -0.819 108.011 108.800 0.050 0.000 2.184 180 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.206 180 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.206 180 G C -0.398 174.377 174.900 -0.207 0.000 0.995 180 G CA -0.001 45.033 45.100 -0.109 0.000 0.651 180 G HN 0.362 nan 8.290 nan 0.000 0.511 181 Y N 1.201 121.426 120.300 -0.125 0.000 2.335 181 Y HA 0.468 5.018 4.550 -0.000 0.000 0.331 181 Y C -1.760 173.895 175.900 -0.408 0.000 1.094 181 Y CA -2.142 55.832 58.100 -0.211 0.000 1.253 181 Y CB 0.801 39.166 38.460 -0.159 0.000 1.203 181 Y HN -0.036 nan 8.280 nan 0.000 0.508 182 P HA -0.070 nan 4.420 nan 0.000 0.262 182 P C -0.186 176.661 177.300 -0.756 0.000 1.182 182 P CA 0.643 63.212 63.100 -0.885 0.000 0.761 182 P CB 0.486 31.962 31.700 -0.374 0.000 0.795 183 D N 2.370 122.085 120.400 -1.142 0.000 2.865 183 D HA 0.238 4.876 4.640 -0.002 0.000 0.347 183 D C 1.102 177.192 176.300 -0.350 0.000 1.498 183 D CA 0.374 54.077 54.000 -0.495 0.000 0.787 183 D CB -0.229 40.418 40.800 -0.255 0.000 1.190 183 D HN 0.458 nan 8.370 nan 0.000 0.445 184 G N 1.059 109.556 108.800 -0.505 0.000 2.660 184 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.321 184 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.321 184 G C 1.101 175.515 174.900 -0.809 0.000 1.246 184 G CA 0.938 45.383 45.100 -1.092 0.000 1.000 184 G HN 0.796 nan 8.290 nan 0.000 0.550 185 S N -0.545 114.726 115.700 -0.715 0.000 2.631 185 S HA 0.362 4.831 4.470 -0.002 0.000 0.217 185 S C 0.819 174.870 174.600 -0.915 0.000 0.958 185 S CA 1.252 59.108 58.200 -0.573 0.000 0.920 185 S CB 0.134 63.163 63.200 -0.285 0.000 0.776 185 S HN 0.880 nan 8.310 nan 0.000 0.517 186 T N 3.318 117.620 114.554 -0.419 0.000 2.739 186 T HA 0.346 4.695 4.350 -0.002 0.000 0.298 186 T C -0.792 173.891 174.700 -0.028 0.000 0.929 186 T CA -0.153 61.787 62.100 -0.267 0.000 1.014 186 T CB -0.254 68.553 68.868 -0.101 0.000 0.914 186 T HN 0.379 nan 8.240 nan 0.000 0.509 187 Y N 1.527 121.782 120.300 -0.074 0.000 2.446 187 Y HA 0.611 5.160 4.550 -0.003 0.000 0.338 187 Y C 0.889 176.702 175.900 -0.145 0.000 1.055 187 Y CA -1.246 56.763 58.100 -0.151 0.000 1.101 187 Y CB 1.793 40.116 38.460 -0.229 0.000 1.221 187 Y HN 0.663 nan 8.280 nan 0.000 0.460 188 S N 0.803 116.526 115.700 0.038 0.000 2.671 188 S HA 0.854 5.322 4.470 -0.002 0.000 0.277 188 S C -1.015 173.560 174.600 -0.042 0.000 1.165 188 S CA -0.851 57.331 58.200 -0.031 0.000 0.822 188 S CB 1.591 64.802 63.200 0.018 0.000 1.150 188 S HN 0.753 nan 8.310 nan 0.000 0.479 189 V N -1.909 117.984 119.914 -0.036 0.000 3.160 189 V HA 0.934 5.052 4.120 -0.002 0.000 0.310 189 V C -0.140 175.977 176.094 0.038 0.000 1.181 189 V CA -0.664 61.633 62.300 -0.005 0.000 1.047 189 V CB 1.296 33.111 31.823 -0.014 0.000 1.068 189 V HN 1.168 nan 8.190 nan 0.000 0.441 190 S N 1.848 117.577 115.700 0.049 0.000 2.541 190 S HA 0.500 4.968 4.470 -0.002 0.000 0.283 190 S C -0.751 173.882 174.600 0.055 0.000 1.196 190 S CA -0.577 57.656 58.200 0.054 0.000 1.062 190 S CB 1.021 64.263 63.200 0.069 0.000 1.009 190 S HN 1.021 nan 8.310 nan 0.000 0.502 191 W N 5.586 126.736 121.300 -0.249 0.000 2.496 191 W HA 0.429 5.087 4.660 -0.003 0.000 0.327 191 W C -2.435 173.872 176.519 -0.354 0.000 1.086 191 W CA -2.740 54.405 57.345 -0.334 0.000 1.222 191 W CB 2.079 31.242 29.460 -0.496 0.000 1.304 191 W HN 0.580 nan 8.180 nan 0.000 0.547 192 P HA 0.032 nan 4.420 nan 0.000 0.255 192 P C 0.893 177.638 177.300 -0.925 0.000 1.301 192 P CA 0.577 62.662 63.100 -1.692 0.000 0.817 192 P CB 0.024 30.813 31.700 -1.518 0.000 1.259 193 A N 1.358 123.932 122.820 -0.409 0.000 1.972 193 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 193 A C 2.266 179.772 177.584 -0.130 0.000 1.169 193 A CA 2.009 53.916 52.037 -0.217 0.000 0.635 193 A CB -1.330 17.628 19.000 -0.070 0.000 0.810 193 A HN 0.390 nan 8.150 nan 0.000 0.446 194 S N -0.447 115.230 115.700 -0.037 0.000 2.555 194 S HA 0.061 4.529 4.470 -0.002 0.000 0.230 194 S C 1.042 175.735 174.600 0.155 0.000 0.978 194 S CA 0.558 58.833 58.200 0.124 0.000 0.934 194 S CB -0.689 62.662 63.200 0.251 0.000 0.766 194 S HN 0.509 nan 8.310 nan 0.000 0.533 195 S N 3.129 118.807 115.700 -0.036 0.000 2.562 195 S HA 0.223 4.692 4.470 -0.002 0.000 0.281 195 S C -1.204 173.440 174.600 0.074 0.000 1.333 195 S CA -1.204 57.026 58.200 0.050 0.000 1.052 195 S CB 0.929 63.953 63.200 -0.293 0.000 0.884 195 S HN 0.233 nan 8.310 nan 0.000 0.506 196 P HA 0.033 nan 4.420 nan 0.000 0.231 196 P C 0.205 177.669 177.300 0.272 0.000 1.168 196 P CA 0.575 63.801 63.100 0.211 0.000 0.779 196 P CB 0.005 31.779 31.700 0.124 0.000 0.844 197 N N 0.427 119.175 118.700 0.079 0.000 2.370 197 N HA 0.065 4.804 4.740 -0.002 0.000 0.198 197 N C 0.683 176.069 175.510 -0.206 0.000 1.156 197 N CA 0.263 53.207 53.050 -0.176 0.000 0.839 197 N CB 0.551 38.982 38.487 -0.094 0.000 0.989 197 N HN 0.218 nan 8.380 nan 0.000 0.468 198 V N -2.691 117.283 119.914 0.100 0.000 3.141 198 V HA 0.561 4.680 4.120 -0.002 0.000 0.312 198 V C -0.341 175.968 176.094 0.358 0.000 1.157 198 V CA -1.122 61.294 62.300 0.194 0.000 1.041 198 V CB 2.344 34.003 31.823 -0.274 0.000 1.071 198 V HN -0.247 nan 8.190 nan 0.000 0.441 199 I N 2.370 123.083 120.570 0.238 0.000 2.342 199 I HA 0.665 4.834 4.170 -0.002 0.000 0.291 199 I C 0.604 176.716 176.117 -0.008 0.000 1.010 199 I CA -0.124 61.210 61.300 0.056 0.000 1.308 199 I CB 0.963 38.914 38.000 -0.080 0.000 1.400 199 I HN 1.017 nan 8.210 nan 0.000 0.488 200 A N 7.164 129.978 122.820 -0.009 0.000 2.276 200 A HA 0.684 5.003 4.320 -0.002 0.000 0.316 200 A C -0.515 177.028 177.584 -0.068 0.000 1.229 200 A CA -0.468 51.557 52.037 -0.020 0.000 0.851 200 A CB 0.958 19.972 19.000 0.023 0.000 1.165 200 A HN 0.441 nan 8.150 nan 0.000 0.513 201 V N 3.253 123.135 119.914 -0.053 0.000 2.350 201 V HA 0.589 4.707 4.120 -0.002 0.000 0.285 201 V C 0.970 177.061 176.094 -0.005 0.000 1.014 201 V CA -0.039 62.222 62.300 -0.065 0.000 0.831 201 V CB 1.032 32.849 31.823 -0.010 0.000 1.000 201 V HN 1.124 nan 8.190 nan 0.000 0.433 202 G N 3.067 111.844 108.800 -0.039 0.000 2.510 202 G HA2 0.689 4.648 3.960 -0.002 0.000 0.280 202 G HA3 0.689 4.648 3.960 -0.002 0.000 0.280 202 G C 0.016 174.952 174.900 0.060 0.000 1.386 202 G CA -0.178 44.931 45.100 0.016 0.000 1.047 202 G HN 1.008 nan 8.290 nan 0.000 0.527 203 G N -1.372 107.518 108.800 0.151 0.000 2.524 203 G HA2 0.618 4.576 3.960 -0.002 0.000 0.310 203 G HA3 0.618 4.576 3.960 -0.002 0.000 0.310 203 G C -0.317 174.707 174.900 0.208 0.000 1.279 203 G CA 0.175 45.385 45.100 0.183 0.000 0.974 203 G HN 0.928 nan 8.290 nan 0.000 0.484 204 T N -2.064 112.574 114.554 0.139 0.000 2.940 204 T HA 0.700 5.049 4.350 -0.002 0.000 0.288 204 T C -0.147 174.636 174.700 0.138 0.000 1.045 204 T CA -0.644 61.550 62.100 0.157 0.000 1.018 204 T CB 1.837 70.780 68.868 0.126 0.000 1.151 204 T HN 0.347 nan 8.240 nan 0.000 0.529 205 T N 2.517 117.156 114.554 0.142 0.000 2.733 205 T HA 0.490 4.839 4.350 -0.002 0.000 0.294 205 T C -0.568 174.066 174.700 -0.110 0.000 0.956 205 T CA -0.540 61.576 62.100 0.027 0.000 0.987 205 T CB 0.373 69.305 68.868 0.105 0.000 0.920 205 T HN 0.589 nan 8.240 nan 0.000 0.470 206 L N 5.089 126.165 121.223 -0.244 0.000 2.287 206 L HA 0.546 4.884 4.340 -0.002 0.000 0.287 206 L C -1.548 175.052 176.870 -0.450 0.000 1.022 206 L CA -0.688 54.009 54.840 -0.238 0.000 0.814 206 L CB 0.295 42.300 42.059 -0.090 0.000 1.217 206 L HN 0.551 nan 8.230 nan 0.000 0.420 207 Y N 2.631 122.820 120.300 -0.185 0.000 2.377 207 Y HA 0.697 5.246 4.550 -0.002 0.000 0.339 207 Y C 0.511 176.265 175.900 -0.244 0.000 1.011 207 Y CA -0.557 57.445 58.100 -0.163 0.000 1.093 207 Y CB 2.057 40.422 38.460 -0.157 0.000 1.201 207 Y HN 0.676 nan 8.280 nan 0.000 0.455 208 T N -1.788 112.779 114.554 0.021 0.000 2.907 208 T HA 0.511 4.860 4.350 -0.002 0.000 0.292 208 T C -0.009 174.697 174.700 0.009 0.000 1.043 208 T CA -1.126 60.958 62.100 -0.028 0.000 1.003 208 T CB 1.382 70.278 68.868 0.048 0.000 1.084 208 T HN 0.632 nan 8.240 nan 0.000 0.483 209 T N -0.351 114.200 114.554 -0.004 0.000 2.766 209 T HA 0.220 4.568 4.350 -0.002 0.000 0.295 209 T C 1.775 176.484 174.700 0.014 0.000 1.024 209 T CA -0.027 62.078 62.100 0.008 0.000 1.018 209 T CB 0.226 69.099 68.868 0.009 0.000 1.002 209 T HN 0.832 nan 8.240 nan 0.000 0.532 210 S N 0.909 116.615 115.700 0.010 0.000 2.387 210 S HA -0.153 4.316 4.470 -0.002 0.000 0.230 210 S C 2.201 176.805 174.600 0.007 0.000 1.035 210 S CA 0.789 58.993 58.200 0.006 0.000 1.014 210 S CB -1.132 62.070 63.200 0.003 0.000 0.836 210 S HN 1.079 nan 8.310 nan 0.000 0.466 211 A N 0.744 123.570 122.820 0.009 0.000 2.238 211 A HA 0.532 4.851 4.320 -0.002 0.000 0.208 211 A C 1.825 179.417 177.584 0.013 0.000 1.177 211 A CA 0.713 52.756 52.037 0.010 0.000 0.804 211 A CB -1.055 17.952 19.000 0.011 0.000 0.823 211 A HN 1.502 nan 8.150 nan 0.000 0.482 212 G N -2.191 106.620 108.800 0.018 0.000 2.175 212 G HA2 0.090 4.049 3.960 -0.002 0.000 0.244 212 G HA3 0.090 4.049 3.960 -0.002 0.000 0.244 212 G C 0.504 175.410 174.900 0.010 0.000 0.982 212 G CA 0.340 45.454 45.100 0.024 0.000 0.641 212 G HN 1.509 nan 8.290 nan 0.000 0.527 213 A N -0.619 122.211 122.820 0.016 0.000 2.327 213 A HA 0.615 4.934 4.320 -0.002 0.000 0.255 213 A C 0.295 177.891 177.584 0.021 0.000 1.099 213 A CA -0.049 52.007 52.037 0.032 0.000 0.801 213 A CB 0.253 19.283 19.000 0.050 0.000 1.062 213 A HN 1.398 nan 8.150 nan 0.000 0.496 214 Y N 0.779 121.024 120.300 -0.091 0.000 2.717 214 Y HA 0.199 4.747 4.550 -0.002 0.000 0.330 214 Y C 1.429 177.274 175.900 -0.092 0.000 1.217 214 Y CA 1.441 59.450 58.100 -0.152 0.000 1.506 214 Y CB 0.863 39.193 38.460 -0.217 0.000 1.268 214 Y HN 0.640 nan 8.280 nan 0.000 0.561 215 S N 3.472 118.889 115.700 -0.473 0.000 2.811 215 S HA 0.192 4.660 4.470 -0.002 0.000 0.237 215 S C -0.263 174.101 174.600 -0.393 0.000 1.038 215 S CA 0.466 58.510 58.200 -0.260 0.000 0.881 215 S CB -0.126 63.000 63.200 -0.123 0.000 0.815 215 S HN 0.934 nan 8.310 nan 0.000 0.582 216 N N 0.036 118.380 118.700 -0.592 0.000 3.355 216 N HA 0.254 4.992 4.740 -0.002 0.000 0.238 216 N C -2.014 173.376 175.510 -0.201 0.000 1.466 216 N CA -0.540 52.285 53.050 -0.374 0.000 0.882 216 N CB 1.135 39.562 38.487 -0.100 0.000 1.406 216 N HN 0.225 nan 8.380 nan 0.000 0.500 217 E N -0.039 120.183 120.200 0.037 0.000 2.292 217 E HA 0.478 4.827 4.350 -0.002 0.000 0.272 217 E C -0.936 175.760 176.600 0.159 0.000 0.881 217 E CA -0.669 55.814 56.400 0.138 0.000 0.754 217 E CB 2.305 32.107 29.700 0.170 0.000 1.201 217 E HN 0.717 nan 8.360 nan 0.000 0.425 218 T N -1.914 112.762 114.554 0.203 0.000 2.905 218 T HA 0.522 4.871 4.350 -0.002 0.000 0.283 218 T C 0.179 174.964 174.700 0.141 0.000 1.031 218 T CA -0.769 61.425 62.100 0.158 0.000 1.002 218 T CB 0.907 69.890 68.868 0.191 0.000 1.200 218 T HN 0.137 nan 8.240 nan 0.000 0.560 219 V N 1.109 121.086 119.914 0.106 0.000 2.763 219 V HA 0.095 4.214 4.120 -0.002 0.000 0.306 219 V C 0.112 176.325 176.094 0.199 0.000 1.059 219 V CA -0.409 61.957 62.300 0.109 0.000 1.138 219 V CB 0.033 31.885 31.823 0.048 0.000 0.940 219 V HN 0.860 nan 8.190 nan 0.000 0.489 220 W N 6.765 128.085 121.300 0.034 0.000 2.419 220 W HA 0.372 5.030 4.660 -0.003 0.000 0.312 220 W C 0.076 176.635 176.519 0.066 0.000 1.323 220 W CA -0.609 56.768 57.345 0.053 0.000 1.293 220 W CB -0.090 29.405 29.460 0.060 0.000 1.324 220 W HN 0.609 nan 8.180 nan 0.000 0.512 221 N N 5.106 123.749 118.700 -0.096 0.000 2.747 221 N HA 0.037 4.776 4.740 -0.002 0.000 0.262 221 N C -0.927 174.538 175.510 -0.074 0.000 1.261 221 N CA -0.223 52.656 53.050 -0.285 0.000 0.809 221 N CB 0.814 39.232 38.487 -0.116 0.000 1.450 221 N HN 0.657 nan 8.380 nan 0.000 0.560 222 E N 1.462 121.621 120.200 -0.069 0.000 2.423 222 E HA 0.308 4.657 4.350 -0.002 0.000 0.198 222 E C 0.936 177.606 176.600 0.117 0.000 1.038 222 E CA -0.118 56.359 56.400 0.128 0.000 1.011 222 E CB 0.136 29.998 29.700 0.269 0.000 1.118 222 E HN 0.848 nan 8.360 nan 0.000 0.451 223 G N 1.172 110.025 108.800 0.089 0.000 2.645 223 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.246 223 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.246 223 G C -0.190 174.762 174.900 0.086 0.000 1.322 223 G CA -0.650 44.526 45.100 0.127 0.000 0.898 223 G HN 0.184 nan 8.290 nan 0.000 0.573 224 L N 1.564 122.794 121.223 0.011 0.000 2.375 224 L HA 0.454 4.793 4.340 -0.002 0.000 0.271 224 L C 0.906 177.822 176.870 0.076 0.000 1.107 224 L CA -0.560 54.246 54.840 -0.057 0.000 0.806 224 L CB 0.907 42.822 42.059 -0.241 0.000 1.146 224 L HN 0.894 nan 8.230 nan 0.000 0.447 225 D N 0.174 120.666 120.400 0.154 0.000 2.425 225 D HA 0.027 4.666 4.640 -0.002 0.000 0.274 225 D C 1.060 177.404 176.300 0.074 0.000 1.242 225 D CA -0.221 53.875 54.000 0.160 0.000 1.060 225 D CB 0.262 41.250 40.800 0.314 0.000 1.112 225 D HN 0.498 nan 8.370 nan 0.000 0.561 226 S N -1.735 114.009 115.700 0.073 0.000 2.522 226 S HA -0.069 4.400 4.470 -0.002 0.000 0.227 226 S C 1.070 175.708 174.600 0.064 0.000 0.986 226 S CA 0.058 58.290 58.200 0.054 0.000 0.929 226 S CB -0.520 62.708 63.200 0.046 0.000 0.769 226 S HN 0.429 nan 8.310 nan 0.000 0.529 227 N N 1.273 120.023 118.700 0.083 0.000 2.412 227 N HA 0.139 4.878 4.740 -0.002 0.000 0.184 227 N C 1.186 176.758 175.510 0.104 0.000 1.101 227 N CA 0.855 53.975 53.050 0.116 0.000 0.881 227 N CB 0.471 39.063 38.487 0.174 0.000 0.969 227 N HN 0.694 nan 8.380 nan 0.000 0.459 228 G N 1.050 109.834 108.800 -0.026 0.000 2.141 228 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.231 228 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.231 228 G C 0.067 174.684 174.900 -0.471 0.000 0.984 228 G CA -0.189 44.829 45.100 -0.138 0.000 0.660 228 G HN 0.252 nan 8.290 nan 0.000 0.525 229 K N 0.538 120.601 120.400 -0.560 0.000 2.172 229 K HA 0.576 4.894 4.320 -0.002 0.000 0.276 229 K C 0.168 176.459 176.600 -0.516 0.000 1.013 229 K CA -0.866 54.911 56.287 -0.850 0.000 0.913 229 K CB 1.119 33.140 32.500 -0.799 0.000 1.055 229 K HN 0.259 nan 8.250 nan 0.000 0.461 230 L N 4.915 125.823 121.223 -0.525 0.000 2.380 230 L HA 0.225 4.564 4.340 -0.002 0.000 0.273 230 L C -1.379 175.173 176.870 -0.529 0.000 1.138 230 L CA 0.398 55.027 54.840 -0.352 0.000 0.832 230 L CB 0.224 42.175 42.059 -0.180 0.000 1.124 230 L HN 0.529 nan 8.230 nan 0.000 0.454 231 W N 6.129 127.293 121.300 -0.227 0.000 2.338 231 W HA 0.751 5.409 4.660 -0.004 0.000 0.315 231 W C -0.273 175.714 176.519 -0.887 0.000 1.005 231 W CA -0.105 57.051 57.345 -0.314 0.000 1.380 231 W CB 1.357 30.809 29.460 -0.015 0.000 1.235 231 W HN 0.852 nan 8.180 nan 0.000 0.409 232 A N 1.313 123.447 122.820 -1.144 0.000 2.586 232 A HA 0.581 4.900 4.320 -0.002 0.000 0.291 232 A C -0.689 176.361 177.584 -0.890 0.000 1.062 232 A CA -0.797 50.412 52.037 -1.380 0.000 0.666 232 A CB 1.124 19.764 19.000 -0.600 0.000 1.281 232 A HN 0.150 nan 8.150 nan 0.000 0.421 233 T N 0.819 115.158 114.554 -0.357 0.000 2.853 233 T HA 0.452 4.800 4.350 -0.002 0.000 0.298 233 T C 0.860 175.559 174.700 -0.002 0.000 0.978 233 T CA 0.808 62.989 62.100 0.136 0.000 1.152 233 T CB -0.342 68.671 68.868 0.241 0.000 0.914 233 T HN 1.692 nan 8.240 nan 0.000 0.539 234 G N 2.803 111.636 108.800 0.056 0.000 2.398 234 G HA2 0.523 4.482 3.960 -0.002 0.000 0.246 234 G HA3 0.523 4.482 3.960 -0.002 0.000 0.246 234 G C 0.207 175.110 174.900 0.004 0.000 1.289 234 G CA -0.088 45.019 45.100 0.011 0.000 0.869 234 G HN 1.111 nan 8.290 nan 0.000 0.543 235 G N -0.559 108.232 108.800 -0.014 0.000 2.596 235 G HA2 0.782 4.741 3.960 -0.002 0.000 0.296 235 G HA3 0.782 4.741 3.960 -0.002 0.000 0.296 235 G C -0.208 174.682 174.900 -0.017 0.000 1.513 235 G CA 0.387 45.485 45.100 -0.003 0.000 0.851 235 G HN 1.917 nan 8.290 nan 0.000 0.548 236 G N -0.488 108.323 108.800 0.019 0.000 2.439 236 G HA2 0.634 4.593 3.960 -0.002 0.000 0.186 236 G HA3 0.634 4.593 3.960 -0.002 0.000 0.186 236 G C -1.305 173.696 174.900 0.169 0.000 1.260 236 G CA 0.451 45.447 45.100 -0.173 0.000 1.020 236 G HN 2.113 nan 8.290 nan 0.000 0.470 237 Y N -0.824 119.490 120.300 0.023 0.000 2.581 237 Y HA 0.857 5.406 4.550 -0.001 0.000 0.345 237 Y C 0.190 176.112 175.900 0.036 0.000 1.036 237 Y CA -0.762 57.386 58.100 0.080 0.000 1.042 237 Y CB 1.497 40.005 38.460 0.081 0.000 1.289 237 Y HN 0.857 nan 8.280 nan 0.000 0.471 238 S N 0.358 116.149 115.700 0.152 0.000 2.576 238 S HA 0.217 4.686 4.470 -0.002 0.000 0.276 238 S C 0.891 175.505 174.600 0.024 0.000 1.339 238 S CA -0.109 58.131 58.200 0.065 0.000 1.039 238 S CB 0.728 64.014 63.200 0.144 0.000 0.902 238 S HN 1.108 nan 8.310 nan 0.000 0.516 239 V N 3.184 122.965 119.914 -0.221 0.000 3.406 239 V HA 0.171 4.289 4.120 -0.002 0.000 0.263 239 V C 0.920 176.794 176.094 -0.367 0.000 1.172 239 V CA 0.821 62.921 62.300 -0.334 0.000 1.140 239 V CB -1.542 29.928 31.823 -0.589 0.000 0.784 239 V HN 0.935 nan 8.190 nan 0.000 0.467 240 Y N -0.082 120.238 120.300 0.034 0.000 2.594 240 Y HA 0.402 4.951 4.550 -0.003 0.000 0.283 240 Y C 1.380 177.287 175.900 0.011 0.000 1.140 240 Y CA -0.468 57.633 58.100 0.002 0.000 1.261 240 Y CB 0.182 38.616 38.460 -0.044 0.000 1.358 240 Y HN 0.112 nan 8.280 nan 0.000 0.513 241 E N 2.076 122.395 120.200 0.198 0.000 2.324 241 E HA 0.129 4.478 4.350 -0.002 0.000 0.271 241 E C -0.285 176.350 176.600 0.059 0.000 1.028 241 E CA -0.045 56.432 56.400 0.127 0.000 0.890 241 E CB 1.187 30.985 29.700 0.163 0.000 1.004 241 E HN 0.129 nan 8.360 nan 0.000 0.431 242 S N 2.503 118.212 115.700 0.014 0.000 2.573 242 S HA -0.014 4.454 4.470 -0.002 0.000 0.277 242 S C 0.541 175.079 174.600 -0.104 0.000 1.346 242 S CA -0.235 57.939 58.200 -0.043 0.000 1.034 242 S CB 0.636 63.803 63.200 -0.054 0.000 0.879 242 S HN 0.387 nan 8.310 nan 0.000 0.528 243 K N 3.271 123.579 120.400 -0.153 0.000 2.412 243 K HA 0.092 4.410 4.320 -0.002 0.000 0.284 243 K C -2.325 174.044 176.600 -0.385 0.000 1.046 243 K CA -1.327 54.806 56.287 -0.256 0.000 0.999 243 K CB 0.097 32.443 32.500 -0.257 0.000 0.941 243 K HN 0.256 nan 8.250 nan 0.000 0.474 244 P HA -0.034 nan 4.420 nan 0.000 0.271 244 P C 0.193 176.912 177.300 -0.968 0.000 1.218 244 P CA -0.208 62.303 63.100 -0.982 0.000 0.780 244 P CB 1.405 31.985 31.700 -1.868 0.000 0.901 245 S N 1.655 116.968 115.700 -0.645 0.000 2.447 245 S HA -0.154 4.315 4.470 -0.002 0.000 0.233 245 S C 1.569 176.018 174.600 -0.252 0.000 1.006 245 S CA 0.464 58.461 58.200 -0.339 0.000 0.957 245 S CB -1.295 61.816 63.200 -0.149 0.000 0.773 245 S HN 0.679 nan 8.310 nan 0.000 0.507 246 W N 1.580 122.812 121.300 -0.113 0.000 2.421 246 W HA 0.122 4.781 4.660 -0.003 0.000 0.270 246 W C 1.792 178.181 176.519 -0.216 0.000 1.233 246 W CA 0.693 57.968 57.345 -0.117 0.000 1.226 246 W CB -0.721 28.681 29.460 -0.097 0.000 1.121 246 W HN 0.263 nan 8.180 nan 0.000 0.579 247 Q N 1.139 120.603 119.800 -0.560 0.000 2.472 247 Q HA -0.082 4.257 4.340 -0.002 0.000 0.208 247 Q C 2.255 178.082 176.000 -0.289 0.000 0.958 247 Q CA 1.208 56.690 55.803 -0.534 0.000 0.932 247 Q CB -0.175 28.136 28.738 -0.713 0.000 1.007 247 Q HN 0.547 nan 8.270 nan 0.000 0.508 248 S N -0.520 115.057 115.700 -0.205 0.000 2.507 248 S HA -0.078 4.390 4.470 -0.002 0.000 0.235 248 S C 1.820 176.385 174.600 -0.059 0.000 0.988 248 S CA 0.573 58.690 58.200 -0.139 0.000 0.944 248 S CB -0.171 62.962 63.200 -0.110 0.000 0.762 248 S HN 0.222 nan 8.310 nan 0.000 0.526 249 V N 1.649 121.578 119.914 0.026 0.000 2.759 249 V HA 0.052 4.171 4.120 -0.002 0.000 0.256 249 V C 0.680 176.821 176.094 0.079 0.000 1.080 249 V CA 0.946 63.310 62.300 0.108 0.000 1.101 249 V CB -0.272 31.697 31.823 0.243 0.000 0.698 249 V HN 0.531 nan 8.190 nan 0.000 0.477 250 V N 1.644 121.527 119.914 -0.053 0.000 2.338 250 V HA 0.249 4.368 4.120 -0.002 0.000 0.255 250 V C 0.501 176.499 176.094 -0.161 0.000 1.082 250 V CA 0.290 62.478 62.300 -0.187 0.000 0.951 250 V CB 0.439 31.915 31.823 -0.578 0.000 1.102 250 V HN 0.382 nan 8.190 nan 0.000 0.489 251 S N 3.816 119.473 115.700 -0.072 0.000 2.601 251 S HA 0.570 5.039 4.470 -0.002 0.000 0.271 251 S C 1.173 175.738 174.600 -0.059 0.000 1.305 251 S CA 0.565 58.729 58.200 -0.059 0.000 1.022 251 S CB 0.977 64.165 63.200 -0.020 0.000 0.940 251 S HN 1.765 nan 8.310 nan 0.000 0.525 252 G N 1.853 110.621 108.800 -0.053 0.000 2.137 252 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.237 252 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.237 252 G C 0.047 174.928 174.900 -0.032 0.000 1.002 252 G CA 0.304 45.386 45.100 -0.029 0.000 0.702 252 G HN 1.320 nan 8.290 nan 0.000 0.515 253 T N -1.511 112.992 114.554 -0.084 0.000 2.924 253 T HA 0.799 5.148 4.350 -0.002 0.000 0.291 253 T C -1.972 172.636 174.700 -0.153 0.000 1.045 253 T CA -1.343 60.699 62.100 -0.096 0.000 1.015 253 T CB 3.001 71.770 68.868 -0.166 0.000 1.103 253 T HN 0.135 nan 8.240 nan 0.000 0.496 254 P HA 0.232 nan 4.420 nan 0.000 0.271 254 P C 0.764 177.939 177.300 -0.208 0.000 1.244 254 P CA -0.255 62.690 63.100 -0.258 0.000 0.793 254 P CB 0.052 31.460 31.700 -0.487 0.000 0.984 255 G N 1.081 109.784 108.800 -0.162 0.000 3.452 255 G HA2 0.063 4.022 3.960 -0.002 0.000 0.258 255 G HA3 0.063 4.022 3.960 -0.002 0.000 0.258 255 G C 0.367 175.199 174.900 -0.114 0.000 1.305 255 G CA -0.196 44.823 45.100 -0.134 0.000 1.514 255 G HN 0.217 nan 8.290 nan 0.000 0.593 256 R N -0.119 120.313 120.500 -0.113 0.000 2.892 256 R HA 0.417 4.756 4.340 -0.002 0.000 0.265 256 R C -0.245 176.034 176.300 -0.036 0.000 1.025 256 R CA -1.186 54.897 56.100 -0.027 0.000 0.982 256 R CB 0.973 31.330 30.300 0.094 0.000 1.185 256 R HN 0.140 nan 8.270 nan 0.000 0.484 257 R N 2.544 123.050 120.500 0.010 0.000 2.404 257 R HA 0.120 4.458 4.340 -0.002 0.000 0.315 257 R C -0.569 175.780 176.300 0.082 0.000 1.032 257 R CA 0.078 56.174 56.100 -0.007 0.000 0.992 257 R CB -0.350 29.975 30.300 0.041 0.000 0.959 257 R HN 0.441 nan 8.270 nan 0.000 0.428 258 L N 6.295 127.525 121.223 0.011 0.000 2.350 258 L HA 0.447 4.786 4.340 -0.002 0.000 0.275 258 L C 0.002 177.044 176.870 0.285 0.000 1.099 258 L CA -0.866 54.060 54.840 0.142 0.000 0.808 258 L CB 0.768 42.673 42.059 -0.257 0.000 1.149 258 L HN 0.495 nan 8.230 nan 0.000 0.442 259 L N 1.177 122.651 121.223 0.419 0.000 2.469 259 L HA 0.842 5.180 4.340 -0.002 0.000 0.256 259 L C -2.912 174.090 176.870 0.220 0.000 1.006 259 L CA -1.743 53.289 54.840 0.320 0.000 0.832 259 L CB 1.673 43.837 42.059 0.175 0.000 1.421 259 L HN 0.194 nan 8.230 nan 0.000 0.410 260 P HA 0.270 nan 4.420 nan 0.000 0.282 260 P C -0.864 176.514 177.300 0.130 0.000 1.287 260 P CA -0.106 63.029 63.100 0.059 0.000 0.792 260 P CB 1.127 32.798 31.700 -0.048 0.000 1.163 261 D N -0.777 119.684 120.400 0.103 0.000 2.201 261 D HA 0.106 4.744 4.640 -0.002 0.000 0.209 261 D C 0.973 177.235 176.300 -0.063 0.000 0.961 261 D CA 1.250 55.368 54.000 0.197 0.000 0.861 261 D CB 0.370 41.293 40.800 0.204 0.000 0.997 261 D HN 0.441 nan 8.370 nan 0.000 0.486 262 I N -2.948 117.473 120.570 -0.249 0.000 3.195 262 I HA 0.565 4.734 4.170 -0.002 0.000 0.313 262 I C -1.189 174.702 176.117 -0.375 0.000 1.237 262 I CA -0.787 60.275 61.300 -0.397 0.000 0.963 262 I CB 2.552 40.175 38.000 -0.627 0.000 1.278 262 I HN -0.366 nan 8.210 nan 0.000 0.460 263 S N 1.049 116.444 115.700 -0.509 0.000 2.564 263 S HA 0.849 5.318 4.470 -0.002 0.000 0.274 263 S C -1.248 172.990 174.600 -0.603 0.000 1.124 263 S CA -0.381 57.604 58.200 -0.357 0.000 0.869 263 S CB 1.992 65.061 63.200 -0.217 0.000 1.105 263 S HN 0.547 nan 8.310 nan 0.000 0.472 264 F N 0.330 120.212 119.950 -0.114 0.000 2.726 264 F HA 0.394 4.920 4.527 -0.002 0.000 0.324 264 F C -0.019 175.768 175.800 -0.021 0.000 1.140 264 F CA -1.016 56.914 58.000 -0.118 0.000 0.964 264 F CB 0.517 39.305 39.000 -0.353 0.000 1.399 264 F HN 0.469 nan 8.300 nan 0.000 0.491 265 D N 0.531 121.101 120.400 0.284 0.000 2.658 265 D HA 0.279 4.917 4.640 -0.002 0.000 0.230 265 D C 0.190 176.466 176.300 -0.039 0.000 1.118 265 D CA 1.116 55.203 54.000 0.145 0.000 0.848 265 D CB 0.974 41.919 40.800 0.241 0.000 1.160 265 D HN 0.678 nan 8.370 nan 0.000 0.497 266 A N 3.196 125.905 122.820 -0.185 0.000 2.334 266 A HA 0.493 4.812 4.320 -0.002 0.000 0.184 266 A C 0.762 177.756 177.584 -0.983 0.000 1.594 266 A CA 0.482 52.196 52.037 -0.539 0.000 1.162 266 A CB -0.185 18.472 19.000 -0.571 0.000 1.426 266 A HN 0.712 nan 8.150 nan 0.000 0.494 267 A N 0.715 123.136 122.820 -0.665 0.000 2.520 267 A HA 0.298 4.617 4.320 -0.002 0.000 0.245 267 A C 1.193 178.612 177.584 -0.274 0.000 1.072 267 A CA 0.457 52.208 52.037 -0.477 0.000 0.761 267 A CB 0.224 19.214 19.000 -0.017 0.000 1.004 267 A HN 0.408 nan 8.150 nan 0.000 0.499 268 Q N 2.728 122.429 119.800 -0.165 0.000 2.135 268 Q HA -0.170 4.169 4.340 -0.002 0.000 0.204 268 Q C 1.828 177.785 176.000 -0.072 0.000 0.981 268 Q CA 2.224 57.956 55.803 -0.117 0.000 0.856 268 Q CB -0.420 28.255 28.738 -0.106 0.000 0.902 268 Q HN 0.973 nan 8.270 nan 0.000 0.425 269 G N -0.073 108.707 108.800 -0.034 0.000 2.498 269 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.219 269 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.219 269 G C 1.061 175.921 174.900 -0.067 0.000 1.119 269 G CA 1.386 46.462 45.100 -0.040 0.000 0.766 269 G HN 0.519 nan 8.290 nan 0.000 0.552 270 T N -2.530 111.984 114.554 -0.066 0.000 3.339 270 T HA 0.535 4.884 4.350 -0.002 0.000 0.292 270 T C 1.036 175.786 174.700 0.083 0.000 1.012 270 T CA 0.206 62.291 62.100 -0.026 0.000 0.937 270 T CB 0.814 69.626 68.868 -0.092 0.000 1.164 270 T HN 0.245 nan 8.240 nan 0.000 0.509 271 G N 1.205 110.015 108.800 0.017 0.000 2.611 271 G HA2 0.569 4.528 3.960 -0.002 0.000 0.273 271 G HA3 0.569 4.528 3.960 -0.002 0.000 0.273 271 G C 0.084 175.054 174.900 0.117 0.000 1.305 271 G CA -0.424 44.697 45.100 0.035 0.000 1.010 271 G HN 0.756 nan 8.290 nan 0.000 0.509 272 A N -1.112 121.782 122.820 0.124 0.000 2.304 272 A HA 0.645 4.964 4.320 -0.002 0.000 0.301 272 A C -0.188 177.408 177.584 0.019 0.000 1.132 272 A CA -0.537 51.587 52.037 0.144 0.000 0.819 272 A CB 0.622 19.766 19.000 0.239 0.000 1.094 272 A HN 0.535 nan 8.150 nan 0.000 0.492 273 L N 3.168 124.377 121.223 -0.025 0.000 2.257 273 L HA 0.381 4.719 4.340 -0.002 0.000 0.290 273 L C -0.725 176.062 176.870 -0.139 0.000 1.044 273 L CA -0.232 54.549 54.840 -0.098 0.000 0.810 273 L CB 0.624 42.604 42.059 -0.131 0.000 1.193 273 L HN 0.459 nan 8.230 nan 0.000 0.425 274 I N 3.252 123.733 120.570 -0.149 0.000 2.509 274 I HA 0.275 4.444 4.170 -0.002 0.000 0.293 274 I C -0.320 175.720 176.117 -0.129 0.000 1.020 274 I CA -0.797 60.434 61.300 -0.116 0.000 1.088 274 I CB 1.793 39.769 38.000 -0.040 0.000 1.267 274 I HN 0.360 nan 8.210 nan 0.000 0.430 275 Y N 4.766 125.107 120.300 0.068 0.000 2.393 275 Y HA 0.209 4.757 4.550 -0.003 0.000 0.338 275 Y C 0.893 176.819 175.900 0.043 0.000 1.029 275 Y CA 0.221 58.362 58.100 0.068 0.000 1.239 275 Y CB 0.519 39.037 38.460 0.096 0.000 1.170 275 Y HN 0.495 nan 8.280 nan 0.000 0.515 276 N N 2.981 121.801 118.700 0.200 0.000 2.461 276 N HA 0.136 4.875 4.740 -0.002 0.000 0.284 276 N C -1.292 174.366 175.510 0.248 0.000 1.049 276 N CA -0.611 52.537 53.050 0.163 0.000 0.889 276 N CB 0.493 39.064 38.487 0.140 0.000 1.365 276 N HN 0.735 nan 8.380 nan 0.000 0.499 277 Y N 2.457 122.796 120.300 0.065 0.000 3.225 277 Y HA -0.286 4.264 4.550 -0.001 0.000 0.211 277 Y C 1.481 177.418 175.900 0.062 0.000 1.223 277 Y CA 1.584 59.715 58.100 0.050 0.000 1.284 277 Y CB -1.510 36.969 38.460 0.033 0.000 1.367 277 Y HN 0.985 nan 8.280 nan 0.000 0.566 278 G N -1.442 107.446 108.800 0.147 0.000 2.179 278 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.260 278 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.260 278 G C 0.034 175.058 174.900 0.207 0.000 0.977 278 G CA 0.366 45.545 45.100 0.133 0.000 0.641 278 G HN 0.350 nan 8.290 nan 0.000 0.533 279 Q N -0.373 119.559 119.800 0.220 0.000 2.312 279 Q HA 0.652 4.990 4.340 -0.002 0.000 0.263 279 Q C -0.253 175.843 176.000 0.160 0.000 0.995 279 Q CA -0.938 54.972 55.803 0.179 0.000 0.853 279 Q CB 1.759 30.568 28.738 0.118 0.000 1.300 279 Q HN 0.242 nan 8.270 nan 0.000 0.448 280 L N 3.039 124.319 121.223 0.094 0.000 2.319 280 L HA 0.204 4.542 4.340 -0.002 0.000 0.280 280 L C -0.292 176.545 176.870 -0.056 0.000 1.099 280 L CA 0.757 55.550 54.840 -0.079 0.000 0.828 280 L CB 0.532 42.502 42.059 -0.150 0.000 1.150 280 L HN 0.543 nan 8.230 nan 0.000 0.442 281 Q N 3.071 122.826 119.800 -0.075 0.000 2.423 281 Q HA 0.411 4.750 4.340 -0.002 0.000 0.278 281 Q C -1.314 174.644 176.000 -0.071 0.000 1.097 281 Q CA -0.786 54.984 55.803 -0.055 0.000 0.809 281 Q CB 2.335 31.055 28.738 -0.029 0.000 1.391 281 Q HN 0.507 nan 8.270 nan 0.000 0.428 282 Q N 2.244 122.004 119.800 -0.067 0.000 2.360 282 Q HA 0.463 4.802 4.340 -0.002 0.000 0.254 282 Q C -1.342 174.616 176.000 -0.070 0.000 0.975 282 Q CA -0.072 55.690 55.803 -0.069 0.000 0.912 282 Q CB 0.537 29.230 28.738 -0.074 0.000 1.212 282 Q HN 0.508 nan 8.270 nan 0.000 0.452 283 I N 2.786 123.320 120.570 -0.059 0.000 2.569 283 I HA 0.629 4.798 4.170 -0.002 0.000 0.296 283 I C 0.377 176.446 176.117 -0.080 0.000 1.028 283 I CA -0.859 60.398 61.300 -0.071 0.000 1.082 283 I CB 2.174 40.142 38.000 -0.052 0.000 1.264 283 I HN 0.714 nan 8.210 nan 0.000 0.429 284 G N 2.532 111.249 108.800 -0.138 0.000 3.257 284 G HA2 0.838 4.797 3.960 -0.002 0.000 0.205 284 G HA3 0.838 4.797 3.960 -0.002 0.000 0.205 284 G C -0.315 174.420 174.900 -0.276 0.000 1.234 284 G CA -0.582 44.375 45.100 -0.237 0.000 0.918 284 G HN 1.087 nan 8.290 nan 0.000 0.602 285 G N -2.358 106.096 108.800 -0.577 0.000 2.663 285 G HA2 0.256 4.215 3.960 -0.002 0.000 0.686 285 G HA3 0.256 4.215 3.960 -0.002 0.000 0.686 285 G C 0.820 175.507 174.900 -0.357 0.000 1.288 285 G CA 0.668 45.464 45.100 -0.508 0.000 0.836 285 G HN 1.723 nan 8.290 nan 0.000 0.584 286 T N -1.885 112.643 114.554 -0.044 0.000 3.072 286 T HA 0.084 4.432 4.350 -0.002 0.000 0.266 286 T C 2.347 177.079 174.700 0.053 0.000 1.127 286 T CA 1.984 64.118 62.100 0.058 0.000 1.107 286 T CB -0.052 68.927 68.868 0.185 0.000 0.910 286 T HN 0.826 nan 8.240 nan 0.000 0.513 287 S N 1.111 116.849 115.700 0.064 0.000 2.442 287 S HA 0.034 4.502 4.470 -0.002 0.000 0.236 287 S C 1.677 176.286 174.600 0.017 0.000 1.007 287 S CA 0.824 59.067 58.200 0.072 0.000 0.965 287 S CB -0.373 62.880 63.200 0.088 0.000 0.773 287 S HN 0.463 nan 8.310 nan 0.000 0.504 288 L N 1.535 122.729 121.223 -0.049 0.000 2.145 288 L HA 0.319 4.658 4.340 -0.002 0.000 0.201 288 L C 2.273 179.072 176.870 -0.119 0.000 1.075 288 L CA 1.642 56.431 54.840 -0.085 0.000 0.773 288 L CB -1.150 40.842 42.059 -0.112 0.000 0.936 288 L HN 0.164 nan 8.230 nan 0.000 0.451 289 A N -1.063 121.705 122.820 -0.086 0.000 1.940 289 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 289 A C 2.506 180.080 177.584 -0.016 0.000 1.176 289 A CA 1.986 54.001 52.037 -0.036 0.000 0.631 289 A CB -1.166 17.869 19.000 0.058 0.000 0.814 289 A HN 0.576 nan 8.150 nan 0.000 0.446 290 S N -0.008 115.707 115.700 0.025 0.000 2.348 290 S HA -0.080 4.389 4.470 -0.002 0.000 0.221 290 S C -0.298 174.320 174.600 0.030 0.000 1.033 290 S CA 1.588 59.834 58.200 0.076 0.000 1.010 290 S CB -0.866 62.394 63.200 0.101 0.000 0.891 290 S HN 0.447 nan 8.310 nan 0.000 0.442 291 P HA 0.032 nan 4.420 nan 0.000 0.222 291 P C 1.266 178.453 177.300 -0.189 0.000 1.147 291 P CA 0.833 63.893 63.100 -0.067 0.000 0.790 291 P CB -0.189 31.487 31.700 -0.041 0.000 0.780 292 I N -1.509 118.864 120.570 -0.328 0.000 2.202 292 I HA -0.219 3.949 4.170 -0.002 0.000 0.242 292 I C 2.368 178.100 176.117 -0.641 0.000 1.091 292 I CA 1.276 62.233 61.300 -0.572 0.000 1.368 292 I CB -0.601 36.873 38.000 -0.877 0.000 1.058 292 I HN -0.145 nan 8.210 nan 0.000 0.410 293 F N 1.181 120.651 119.950 -0.801 0.000 2.091 293 F HA -0.285 4.240 4.527 -0.002 0.000 0.299 293 F C 2.421 178.098 175.800 -0.206 0.000 1.103 293 F CA 1.704 59.340 58.000 -0.606 0.000 1.228 293 F CB -0.146 38.716 39.000 -0.231 0.000 0.984 293 F HN -0.228 nan 8.300 nan 0.000 0.477 294 V N 0.595 120.330 119.914 -0.298 0.000 2.287 294 V HA -0.293 3.825 4.120 -0.002 0.000 0.248 294 V C 2.728 178.676 176.094 -0.243 0.000 1.053 294 V CA 2.053 64.190 62.300 -0.272 0.000 1.027 294 V CB -1.595 30.177 31.823 -0.086 0.000 0.646 294 V HN 0.601 nan 8.190 nan 0.000 0.447 295 G N -0.456 108.219 108.800 -0.207 0.000 2.418 295 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.217 295 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.217 295 G C 1.576 176.385 174.900 -0.151 0.000 1.158 295 G CA 0.916 45.929 45.100 -0.145 0.000 0.771 295 G HN 0.463 nan 8.290 nan 0.000 0.545 296 L N -1.017 120.083 121.223 -0.205 0.000 2.056 296 L HA -0.036 4.303 4.340 -0.002 0.000 0.207 296 L C 2.646 179.463 176.870 -0.088 0.000 1.078 296 L CA 1.041 55.803 54.840 -0.131 0.000 0.749 296 L CB -0.416 41.549 42.059 -0.156 0.000 0.901 296 L HN 0.466 nan 8.230 nan 0.000 0.433 297 W N 0.992 122.004 121.300 -0.480 0.000 2.388 297 W HA -0.192 4.467 4.660 -0.002 0.000 0.294 297 W C 2.369 178.721 176.519 -0.278 0.000 1.212 297 W CA 1.080 58.148 57.345 -0.462 0.000 1.271 297 W CB 0.137 29.034 29.460 -0.938 0.000 1.126 297 W HN 0.167 nan 8.180 nan 0.000 0.535 298 A N 1.221 123.881 122.820 -0.266 0.000 1.972 298 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 298 A C 1.956 179.387 177.584 -0.255 0.000 1.169 298 A CA 1.592 53.461 52.037 -0.281 0.000 0.635 298 A CB -0.730 18.169 19.000 -0.169 0.000 0.810 298 A HN 0.374 nan 8.150 nan 0.000 0.446 299 R N -0.391 119.995 120.500 -0.190 0.000 2.073 299 R HA -0.036 4.302 4.340 -0.002 0.000 0.234 299 R C 1.990 178.169 176.300 -0.202 0.000 1.134 299 R CA 1.493 57.503 56.100 -0.149 0.000 0.952 299 R CB -0.618 29.632 30.300 -0.082 0.000 0.850 299 R HN 0.481 nan 8.270 nan 0.000 0.433 300 L N 0.895 121.959 121.223 -0.265 0.000 2.131 300 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 300 L C 2.678 179.281 176.870 -0.444 0.000 1.092 300 L CA 1.088 55.731 54.840 -0.329 0.000 0.759 300 L CB -0.470 41.376 42.059 -0.355 0.000 0.903 300 L HN 0.246 nan 8.230 nan 0.000 0.435 301 Q N -0.410 119.041 119.800 -0.582 0.000 2.016 301 Q HA -0.152 4.187 4.340 -0.002 0.000 0.200 301 Q C 2.472 178.306 176.000 -0.277 0.000 0.978 301 Q CA 1.655 57.167 55.803 -0.485 0.000 0.833 301 Q CB -0.388 28.048 28.738 -0.504 0.000 0.895 301 Q HN 0.388 nan 8.270 nan 0.000 0.427 302 S N 0.906 116.468 115.700 -0.230 0.000 2.399 302 S HA -0.111 4.357 4.470 -0.002 0.000 0.231 302 S C 1.886 176.409 174.600 -0.129 0.000 1.022 302 S CA 0.969 59.080 58.200 -0.149 0.000 0.983 302 S CB -0.146 62.983 63.200 -0.118 0.000 0.803 302 S HN 0.493 nan 8.310 nan 0.000 0.480 303 A N 1.382 124.114 122.820 -0.146 0.000 2.067 303 A HA 0.036 4.355 4.320 -0.002 0.000 0.219 303 A C 1.365 178.884 177.584 -0.109 0.000 1.158 303 A CA 0.904 52.873 52.037 -0.113 0.000 0.661 303 A CB -0.108 18.826 19.000 -0.110 0.000 0.801 303 A HN 0.452 nan 8.150 nan 0.000 0.452 304 N N -0.193 118.424 118.700 -0.138 0.000 2.416 304 N HA 0.143 4.882 4.740 -0.002 0.000 0.267 304 N C -0.433 175.018 175.510 -0.099 0.000 1.294 304 N CA 0.474 53.456 53.050 -0.113 0.000 0.891 304 N CB 0.713 39.120 38.487 -0.133 0.000 1.238 304 N HN 0.186 nan 8.380 nan 0.000 0.508 305 S N 1.427 117.072 115.700 -0.092 0.000 3.533 305 S HA -0.195 4.274 4.470 -0.002 0.000 0.347 305 S C 0.344 174.896 174.600 -0.081 0.000 1.101 305 S CA 0.444 58.599 58.200 -0.074 0.000 1.009 305 S CB -1.228 61.941 63.200 -0.052 0.000 0.916 305 S HN 0.560 nan 8.310 nan 0.000 0.496 306 N N -1.316 117.313 118.700 -0.120 0.000 2.693 306 N HA -0.212 4.527 4.740 -0.002 0.000 0.249 306 N C 0.827 176.287 175.510 -0.082 0.000 1.119 306 N CA 1.269 54.245 53.050 -0.123 0.000 0.717 306 N CB -1.700 36.733 38.487 -0.091 0.000 1.071 306 N HN 1.008 nan 8.380 nan 0.000 0.555 307 S N -1.440 114.215 115.700 -0.074 0.000 2.556 307 S HA 0.200 4.669 4.470 -0.002 0.000 0.216 307 S C 0.643 175.238 174.600 -0.009 0.000 0.970 307 S CA -0.474 57.708 58.200 -0.032 0.000 0.912 307 S CB 0.256 63.442 63.200 -0.023 0.000 0.790 307 S HN 0.320 nan 8.310 nan 0.000 0.504 308 L N 2.792 123.993 121.223 -0.037 0.000 2.369 308 L HA 0.477 4.816 4.340 -0.002 0.000 0.279 308 L C 1.316 178.266 176.870 0.134 0.000 1.108 308 L CA -0.552 54.317 54.840 0.049 0.000 0.852 308 L CB 0.175 42.221 42.059 -0.021 0.000 1.169 308 L HN 0.327 nan 8.230 nan 0.000 0.452 309 G N 2.313 111.200 108.800 0.144 0.000 2.570 309 G HA2 0.076 4.035 3.960 -0.002 0.000 0.276 309 G HA3 0.076 4.035 3.960 -0.002 0.000 0.276 309 G C -0.550 174.496 174.900 0.244 0.000 1.346 309 G CA -0.563 44.640 45.100 0.170 0.000 1.034 309 G HN 0.453 nan 8.290 nan 0.000 0.512 310 F N 1.786 121.779 119.950 0.072 0.000 2.557 310 F HA 0.272 4.798 4.527 -0.002 0.000 0.384 310 F C -0.845 174.892 175.800 -0.105 0.000 1.057 310 F CA -1.990 56.031 58.000 0.034 0.000 1.169 310 F CB 1.195 40.200 39.000 0.009 0.000 1.070 310 F HN 0.122 nan 8.300 nan 0.000 0.554 311 P HA 0.118 nan 4.420 nan 0.000 0.255 311 P C 0.846 177.587 177.300 -0.932 0.000 1.248 311 P CA 0.745 63.391 63.100 -0.756 0.000 0.807 311 P CB 0.140 31.248 31.700 -0.987 0.000 1.150 312 A N 1.616 123.792 122.820 -1.074 0.000 1.865 312 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 312 A C 2.445 179.507 177.584 -0.870 0.000 1.191 312 A CA 2.242 53.822 52.037 -0.762 0.000 0.623 312 A CB -1.517 17.019 19.000 -0.774 0.000 0.826 312 A HN 0.239 nan 8.150 nan 0.000 0.444 313 A N -0.920 121.143 122.820 -1.261 0.000 1.940 313 A HA -0.099 4.219 4.320 -0.002 0.000 0.219 313 A C 2.448 179.817 177.584 -0.359 0.000 1.176 313 A CA 2.231 53.822 52.037 -0.744 0.000 0.631 313 A CB -0.815 17.922 19.000 -0.438 0.000 0.814 313 A HN 0.461 nan 8.150 nan 0.000 0.446 314 S N -1.296 114.059 115.700 -0.576 0.000 2.387 314 S HA -0.010 4.459 4.470 -0.002 0.000 0.226 314 S C 1.604 175.866 174.600 -0.563 0.000 1.026 314 S CA 0.957 58.667 58.200 -0.816 0.000 0.972 314 S CB -0.508 61.698 63.200 -1.656 0.000 0.814 314 S HN 0.610 nan 8.310 nan 0.000 0.477 315 F N 0.091 119.868 119.950 -0.290 0.000 2.095 315 F HA -0.188 4.338 4.527 -0.002 0.000 0.298 315 F C 2.142 177.768 175.800 -0.291 0.000 1.104 315 F CA 1.165 59.078 58.000 -0.145 0.000 1.232 315 F CB -0.333 38.593 39.000 -0.123 0.000 0.987 315 F HN 0.213 nan 8.300 nan 0.000 0.475 316 Y N 0.170 120.504 120.300 0.057 0.000 2.242 316 Y HA -0.230 4.319 4.550 -0.002 0.000 0.291 316 Y C 2.796 178.669 175.900 -0.044 0.000 1.137 316 Y CA 1.397 59.580 58.100 0.137 0.000 1.181 316 Y CB -0.805 37.895 38.460 0.400 0.000 0.989 316 Y HN 0.032 nan 8.280 nan 0.000 0.527 317 S N -0.693 115.046 115.700 0.064 0.000 2.387 317 S HA -0.091 4.377 4.470 -0.002 0.000 0.226 317 S C 2.220 176.761 174.600 -0.099 0.000 1.026 317 S CA 0.659 58.861 58.200 0.002 0.000 0.972 317 S CB -0.748 62.455 63.200 0.005 0.000 0.814 317 S HN 0.309 nan 8.310 nan 0.000 0.477 318 A N 1.932 124.650 122.820 -0.169 0.000 1.897 318 A HA 0.228 4.547 4.320 -0.002 0.000 0.215 318 A C 2.208 179.534 177.584 -0.429 0.000 1.181 318 A CA 1.141 52.999 52.037 -0.298 0.000 0.620 318 A CB -0.739 17.991 19.000 -0.450 0.000 0.821 318 A HN 0.538 nan 8.150 nan 0.000 0.443 319 I N 0.770 121.012 120.570 -0.547 0.000 2.252 319 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 319 I C 2.881 178.530 176.117 -0.780 0.000 1.102 319 I CA 1.482 62.321 61.300 -0.768 0.000 1.385 319 I CB -0.338 36.919 38.000 -1.238 0.000 1.064 319 I HN 0.482 nan 8.210 nan 0.000 0.414 320 S N 0.554 115.761 115.700 -0.823 0.000 2.383 320 S HA -0.203 4.265 4.470 -0.002 0.000 0.229 320 S C 1.983 176.487 174.600 -0.161 0.000 1.030 320 S CA 1.558 59.522 58.200 -0.393 0.000 1.002 320 S CB -0.751 62.415 63.200 -0.057 0.000 0.829 320 S HN 0.562 nan 8.310 nan 0.000 0.467 321 S N -0.085 115.525 115.700 -0.150 0.000 2.535 321 S HA 0.209 4.677 4.470 -0.002 0.000 0.214 321 S C 0.374 174.936 174.600 -0.063 0.000 0.980 321 S CA 0.051 58.217 58.200 -0.057 0.000 0.907 321 S CB -0.070 63.130 63.200 -0.001 0.000 0.790 321 S HN 0.451 nan 8.310 nan 0.000 0.510 322 T N 3.266 117.733 114.554 -0.146 0.000 3.428 322 T HA 0.351 4.700 4.350 -0.002 0.000 0.301 322 T C -2.517 172.079 174.700 -0.173 0.000 1.323 322 T CA -0.998 61.025 62.100 -0.128 0.000 1.647 322 T CB 1.515 70.289 68.868 -0.156 0.000 0.871 322 T HN 0.041 nan 8.240 nan 0.000 0.627 323 P HA -0.151 nan 4.420 nan 0.000 0.220 323 P C 1.752 178.982 177.300 -0.116 0.000 1.144 323 P CA 1.000 64.033 63.100 -0.112 0.000 0.800 323 P CB -0.004 31.670 31.700 -0.042 0.000 0.772 324 S N -0.713 114.927 115.700 -0.099 0.000 2.507 324 S HA -0.048 4.420 4.470 -0.002 0.000 0.235 324 S C 1.869 176.377 174.600 -0.155 0.000 0.988 324 S CA 0.484 58.622 58.200 -0.103 0.000 0.944 324 S CB -1.453 61.712 63.200 -0.059 0.000 0.762 324 S HN 0.117 nan 8.310 nan 0.000 0.526 325 L N 1.454 122.568 121.223 -0.182 0.000 2.456 325 L HA 0.135 4.474 4.340 -0.002 0.000 0.224 325 L C 0.816 177.540 176.870 -0.243 0.000 1.148 325 L CA 0.276 54.992 54.840 -0.207 0.000 0.825 325 L CB -0.589 41.313 42.059 -0.261 0.000 0.937 325 L HN 0.449 nan 8.230 nan 0.000 0.450 326 V N -5.615 114.142 119.914 -0.262 0.000 3.130 326 V HA 0.421 4.540 4.120 -0.002 0.000 0.310 326 V C -0.447 175.449 176.094 -0.330 0.000 1.158 326 V CA -1.024 61.106 62.300 -0.283 0.000 1.029 326 V CB 1.984 33.693 31.823 -0.190 0.000 1.057 326 V HN -0.038 nan 8.190 nan 0.000 0.436 327 H N 1.672 120.675 119.070 -0.110 0.000 2.820 327 H HA 0.369 4.924 4.556 -0.002 0.000 0.278 327 H C -0.834 174.487 175.328 -0.012 0.000 1.142 327 H CA -0.143 55.867 56.048 -0.063 0.000 1.346 327 H CB 1.028 30.751 29.762 -0.064 0.000 1.438 327 H HN 0.873 nan 8.280 nan 0.000 0.473 328 D N 3.894 124.356 120.400 0.102 0.000 2.342 328 D HA 0.007 4.646 4.640 -0.002 0.000 0.260 328 D C -0.171 176.169 176.300 0.067 0.000 1.278 328 D CA -0.181 53.859 54.000 0.067 0.000 0.910 328 D CB 0.512 41.349 40.800 0.062 0.000 1.079 328 D HN 0.131 nan 8.370 nan 0.000 0.496 329 V N 5.950 125.879 119.914 0.025 0.000 2.521 329 V HA 0.074 4.192 4.120 -0.002 0.000 0.286 329 V C 1.450 177.540 176.094 -0.006 0.000 1.034 329 V CA 0.420 62.732 62.300 0.021 0.000 1.045 329 V CB 1.123 32.940 31.823 -0.010 0.000 0.974 329 V HN 0.574 nan 8.190 nan 0.000 0.480 330 K N 2.179 122.588 120.400 0.015 0.000 2.450 330 K HA 0.183 4.501 4.320 -0.002 0.000 0.206 330 K C 0.498 177.101 176.600 0.006 0.000 1.148 330 K CA 0.122 56.412 56.287 0.006 0.000 1.014 330 K CB 1.166 33.677 32.500 0.018 0.000 0.966 330 K HN 0.579 nan 8.250 nan 0.000 0.566 331 S N 0.313 116.022 115.700 0.016 0.000 2.519 331 S HA 0.691 5.160 4.470 -0.002 0.000 0.309 331 S C -0.280 174.334 174.600 0.024 0.000 1.100 331 S CA 0.001 58.211 58.200 0.016 0.000 1.059 331 S CB 1.483 64.691 63.200 0.013 0.000 1.008 331 S HN 0.465 nan 8.310 nan 0.000 0.478 332 G N 3.225 112.034 108.800 0.015 0.000 2.354 332 G HA2 0.092 4.051 3.960 -0.002 0.000 0.582 332 G HA3 0.092 4.051 3.960 -0.002 0.000 0.582 332 G C -1.589 173.311 174.900 0.001 0.000 1.316 332 G CA -0.440 44.669 45.100 0.016 0.000 0.995 332 G HN 1.222 nan 8.290 nan 0.000 0.573 333 N N -1.022 117.673 118.700 -0.008 0.000 2.455 333 N HA 0.500 5.239 4.740 -0.002 0.000 0.278 333 N C -0.473 175.006 175.510 -0.052 0.000 1.291 333 N CA -0.509 52.526 53.050 -0.026 0.000 0.780 333 N CB 1.937 40.401 38.487 -0.038 0.000 1.520 333 N HN 0.831 nan 8.380 nan 0.000 0.486 334 N N -0.760 117.890 118.700 -0.083 0.000 2.458 334 N HA 0.257 4.995 4.740 -0.002 0.000 0.274 334 N C -0.089 175.298 175.510 -0.206 0.000 1.242 334 N CA -0.451 52.517 53.050 -0.137 0.000 0.904 334 N CB 0.530 38.945 38.487 -0.120 0.000 1.206 334 N HN 0.695 nan 8.380 nan 0.000 0.510 335 G N -0.704 108.012 108.800 -0.140 0.000 3.252 335 G HA2 0.550 4.509 3.960 -0.002 0.000 0.181 335 G HA3 0.550 4.509 3.960 -0.002 0.000 0.181 335 G C -1.980 173.039 174.900 0.198 0.000 1.187 335 G CA -0.596 44.450 45.100 -0.090 0.000 0.886 335 G HN 0.219 nan 8.290 nan 0.000 0.615 336 Y N -1.694 118.735 120.300 0.216 0.000 2.565 336 Y HA 0.443 4.993 4.550 -0.001 0.000 0.330 336 Y C 0.454 176.502 175.900 0.246 0.000 1.150 336 Y CA 0.157 58.375 58.100 0.197 0.000 1.055 336 Y CB 1.624 40.202 38.460 0.197 0.000 1.337 336 Y HN 1.682 nan 8.280 nan 0.000 0.457 337 G N 2.302 110.647 108.800 -0.758 0.000 2.249 337 G HA2 0.102 4.061 3.960 -0.002 0.000 0.273 337 G HA3 0.102 4.061 3.960 -0.002 0.000 0.273 337 G C 1.097 175.847 174.900 -0.250 0.000 1.036 337 G CA 1.337 46.145 45.100 -0.487 0.000 0.824 337 G HN 2.257 nan 8.290 nan 0.000 0.504 338 G N -2.679 105.973 108.800 -0.246 0.000 2.225 338 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.254 338 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.254 338 G C 0.527 175.222 174.900 -0.342 0.000 0.988 338 G CA 0.863 45.782 45.100 -0.301 0.000 0.625 338 G HN 1.227 nan 8.290 nan 0.000 0.527 339 Y N 0.395 120.719 120.300 0.039 0.000 2.344 339 Y HA 0.533 5.082 4.550 -0.001 0.000 0.330 339 Y C 1.258 177.128 175.900 -0.051 0.000 1.330 339 Y CA 0.531 58.694 58.100 0.104 0.000 1.479 339 Y CB 0.978 39.625 38.460 0.311 0.000 1.428 339 Y HN 1.236 nan 8.280 nan 0.000 0.544 340 G N -0.826 107.913 108.800 -0.101 0.000 2.612 340 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.686 340 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.686 340 G C -1.814 172.761 174.900 -0.542 0.000 1.274 340 G CA -1.349 43.400 45.100 -0.585 0.000 0.849 340 G HN 0.500 nan 8.290 nan 0.000 0.595 341 Y N 0.817 120.913 120.300 -0.340 0.000 2.304 341 Y HA 0.442 4.990 4.550 -0.002 0.000 0.327 341 Y C 1.278 177.128 175.900 -0.083 0.000 1.209 341 Y CA -0.331 57.683 58.100 -0.144 0.000 1.299 341 Y CB 0.944 39.356 38.460 -0.081 0.000 1.249 341 Y HN 0.492 nan 8.280 nan 0.000 0.519 342 N N 0.992 119.779 118.700 0.146 0.000 2.417 342 N HA 0.506 5.245 4.740 -0.002 0.000 0.300 342 N C -0.620 174.915 175.510 0.042 0.000 1.102 342 N CA -0.571 52.516 53.050 0.061 0.000 0.886 342 N CB 1.817 40.329 38.487 0.042 0.000 1.203 342 N HN 0.729 nan 8.380 nan 0.000 0.496 343 A N 0.635 123.455 122.820 -0.000 0.000 2.406 343 A HA 0.629 4.947 4.320 -0.002 0.000 0.243 343 A C 0.678 178.247 177.584 -0.024 0.000 1.082 343 A CA 0.284 52.298 52.037 -0.038 0.000 0.786 343 A CB 0.086 19.063 19.000 -0.039 0.000 1.029 343 A HN 0.722 nan 8.150 nan 0.000 0.495 344 G N -1.008 107.763 108.800 -0.048 0.000 2.600 344 G HA2 0.512 4.471 3.960 -0.002 0.000 0.293 344 G HA3 0.512 4.471 3.960 -0.002 0.000 0.293 344 G C -0.630 174.258 174.900 -0.021 0.000 1.408 344 G CA -0.269 44.820 45.100 -0.018 0.000 0.782 344 G HN 0.764 nan 8.290 nan 0.000 0.482 345 T N 1.063 115.622 114.554 0.007 0.000 2.908 345 T HA 0.438 4.787 4.350 -0.002 0.000 0.301 345 T C 1.198 175.921 174.700 0.039 0.000 1.019 345 T CA 1.876 63.992 62.100 0.028 0.000 1.152 345 T CB 0.124 69.016 68.868 0.039 0.000 0.966 345 T HN 2.126 nan 8.240 nan 0.000 0.540 346 G N 2.929 111.774 108.800 0.076 0.000 2.562 346 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.250 346 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.250 346 G C -0.270 174.630 174.900 -0.000 0.000 1.269 346 G CA -0.133 45.064 45.100 0.161 0.000 0.919 346 G HN 0.919 nan 8.290 nan 0.000 0.574 347 W N 3.139 124.185 121.300 -0.423 0.000 2.264 347 W HA 0.463 5.122 4.660 -0.002 0.000 0.331 347 W C 0.268 176.481 176.519 -0.511 0.000 1.364 347 W CA 0.965 57.824 57.345 -0.811 0.000 1.253 347 W CB 0.392 29.046 29.460 -1.344 0.000 1.215 347 W HN 0.826 nan 8.180 nan 0.000 0.561 348 D N 3.191 122.907 120.400 -1.140 0.000 2.552 348 D HA 0.126 4.765 4.640 -0.002 0.000 0.239 348 D C -0.049 175.361 176.300 -1.484 0.000 1.139 348 D CA -0.753 52.711 54.000 -0.893 0.000 0.914 348 D CB 0.407 40.953 40.800 -0.423 0.000 1.461 348 D HN 0.444 nan 8.370 nan 0.000 0.462 349 Y N -0.586 119.261 120.300 -0.755 0.000 2.293 349 Y HA 0.020 4.569 4.550 -0.002 0.000 0.291 349 Y C -0.793 174.814 175.900 -0.488 0.000 1.137 349 Y CA 0.974 58.665 58.100 -0.683 0.000 1.202 349 Y CB -1.074 36.869 38.460 -0.862 0.000 0.990 349 Y HN 0.351 nan 8.280 nan 0.000 0.537 350 P HA -0.081 nan 4.420 nan 0.000 0.218 350 P C 1.137 178.309 177.300 -0.212 0.000 1.152 350 P CA 2.197 65.213 63.100 -0.140 0.000 0.826 350 P CB 0.082 31.733 31.700 -0.080 0.000 0.790 351 T N -6.740 107.593 114.554 -0.369 0.000 3.016 351 T HA 0.520 4.869 4.350 -0.002 0.000 0.271 351 T C 1.139 175.512 174.700 -0.544 0.000 0.968 351 T CA 0.322 62.216 62.100 -0.343 0.000 0.891 351 T CB -0.180 68.547 68.868 -0.235 0.000 1.149 351 T HN 0.249 nan 8.240 nan 0.000 0.524 352 G N 1.353 109.545 108.800 -1.014 0.000 2.550 352 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.277 352 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.277 352 G C 0.387 174.626 174.900 -1.101 0.000 1.190 352 G CA 0.164 44.391 45.100 -1.455 0.000 0.971 352 G HN 0.446 nan 8.290 nan 0.000 0.559 353 W N 2.178 123.189 121.300 -0.481 0.000 2.800 353 W HA 0.379 5.038 4.660 -0.002 0.000 0.249 353 W C 1.845 178.169 176.519 -0.324 0.000 1.294 353 W CA 1.375 58.527 57.345 -0.322 0.000 1.402 353 W CB -0.119 29.152 29.460 -0.315 0.000 1.126 353 W HN 1.740 nan 8.180 nan 0.000 0.652 354 G N 0.286 108.970 108.800 -0.193 0.000 2.545 354 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.216 354 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.216 354 G C -0.190 174.501 174.900 -0.349 0.000 1.314 354 G CA -0.443 44.538 45.100 -0.199 0.000 0.906 354 G HN 0.321 nan 8.290 nan 0.000 0.563 355 S N -0.563 114.950 115.700 -0.311 0.000 2.617 355 S HA 0.750 5.218 4.470 -0.002 0.000 0.283 355 S C 0.282 174.681 174.600 -0.334 0.000 1.189 355 S CA -0.747 57.072 58.200 -0.636 0.000 1.036 355 S CB 1.554 64.566 63.200 -0.313 0.000 1.014 355 S HN 0.955 nan 8.310 nan 0.000 0.522 356 L N 2.205 123.238 121.223 -0.317 0.000 2.331 356 L HA 0.312 4.650 4.340 -0.002 0.000 0.278 356 L C 0.451 177.360 176.870 0.064 0.000 1.106 356 L CA -0.452 54.352 54.840 -0.059 0.000 0.824 356 L CB 0.396 42.534 42.059 0.132 0.000 1.142 356 L HN 0.733 nan 8.230 nan 0.000 0.443 357 D N 3.657 123.999 120.400 -0.096 0.000 2.365 357 D HA 0.082 4.721 4.640 -0.002 0.000 0.237 357 D C 0.985 177.297 176.300 0.021 0.000 1.190 357 D CA -0.353 53.606 54.000 -0.069 0.000 0.867 357 D CB 1.072 41.731 40.800 -0.235 0.000 1.050 357 D HN 0.303 nan 8.370 nan 0.000 0.491 358 I N 3.438 124.070 120.570 0.103 0.000 2.252 358 I HA -0.203 3.966 4.170 -0.002 0.000 0.245 358 I C 2.360 178.507 176.117 0.050 0.000 1.102 358 I CA 0.782 62.141 61.300 0.097 0.000 1.385 358 I CB -1.398 36.677 38.000 0.126 0.000 1.064 358 I HN 0.439 nan 8.210 nan 0.000 0.414 359 A N 0.918 123.764 122.820 0.043 0.000 1.933 359 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 359 A C 2.323 179.916 177.584 0.015 0.000 1.175 359 A CA 1.410 53.462 52.037 0.025 0.000 0.628 359 A CB -0.443 18.573 19.000 0.026 0.000 0.814 359 A HN 0.385 nan 8.150 nan 0.000 0.444 360 K N -0.871 119.532 120.400 0.004 0.000 2.097 360 K HA -0.065 4.254 4.320 -0.002 0.000 0.205 360 K C 1.882 178.493 176.600 0.019 0.000 1.050 360 K CA 1.242 57.531 56.287 0.002 0.000 0.938 360 K CB -0.363 32.117 32.500 -0.035 0.000 0.718 360 K HN 0.398 nan 8.250 nan 0.000 0.442 361 L N 1.488 122.710 121.223 -0.003 0.000 2.093 361 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 361 L C 1.935 178.803 176.870 -0.004 0.000 1.085 361 L CA 1.716 56.546 54.840 -0.017 0.000 0.755 361 L CB -0.395 41.653 42.059 -0.020 0.000 0.904 361 L HN -0.001 nan 8.230 nan 0.000 0.435 362 S N 0.128 115.826 115.700 -0.002 0.000 2.368 362 S HA -0.144 4.325 4.470 -0.002 0.000 0.225 362 S C 2.133 176.737 174.600 0.006 0.000 1.030 362 S CA 1.075 59.264 58.200 -0.019 0.000 0.999 362 S CB -0.806 62.382 63.200 -0.020 0.000 0.844 362 S HN 0.651 nan 8.310 nan 0.000 0.459 363 A N 0.991 123.828 122.820 0.028 0.000 1.877 363 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 363 A C 1.947 179.564 177.584 0.055 0.000 1.186 363 A CA 1.632 53.688 52.037 0.031 0.000 0.620 363 A CB -1.155 17.865 19.000 0.032 0.000 0.822 363 A HN 0.539 nan 8.150 nan 0.000 0.443 364 Y N 0.479 120.764 120.300 -0.024 0.000 2.081 364 Y HA -0.267 4.281 4.550 -0.002 0.000 0.280 364 Y C 2.039 177.950 175.900 0.019 0.000 1.163 364 Y CA 2.226 60.328 58.100 0.002 0.000 1.135 364 Y CB -0.288 38.179 38.460 0.010 0.000 0.970 364 Y HN 0.280 nan 8.280 nan 0.000 0.498 365 I N 0.697 121.355 120.570 0.147 0.000 2.394 365 I HA -0.306 3.863 4.170 -0.002 0.000 0.251 365 I C 2.595 178.712 176.117 0.000 0.000 1.136 365 I CA 1.633 62.982 61.300 0.081 0.000 1.425 365 I CB -0.432 37.549 38.000 -0.033 0.000 1.079 365 I HN 0.292 nan 8.210 nan 0.000 0.425 366 R N 0.579 121.067 120.500 -0.020 0.000 2.075 366 R HA -0.079 4.260 4.340 -0.002 0.000 0.232 366 R C 2.064 178.331 176.300 -0.055 0.000 1.126 366 R CA 1.790 57.870 56.100 -0.033 0.000 0.963 366 R CB -0.737 29.546 30.300 -0.028 0.000 0.858 366 R HN 0.140 nan 8.270 nan 0.000 0.435 367 S N 0.987 116.631 115.700 -0.093 0.000 2.371 367 S HA 0.038 4.507 4.470 -0.002 0.000 0.224 367 S C 1.306 175.810 174.600 -0.160 0.000 1.029 367 S CA 1.045 59.170 58.200 -0.125 0.000 0.978 367 S CB -0.074 63.031 63.200 -0.157 0.000 0.833 367 S HN 0.458 nan 8.310 nan 0.000 0.466 368 N N 0.546 119.101 118.700 -0.242 0.000 2.184 368 N HA 0.259 4.998 4.740 -0.002 0.000 0.206 368 N C 0.817 176.290 175.510 -0.062 0.000 1.151 368 N CA 0.585 53.499 53.050 -0.226 0.000 0.878 368 N CB 1.057 39.238 38.487 -0.510 0.000 1.014 368 N HN 0.422 nan 8.380 nan 0.000 0.512 369 G N 1.265 110.071 108.800 0.012 0.000 2.855 369 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.352 369 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.352 369 G C -0.988 174.085 174.900 0.288 0.000 1.415 369 G CA -0.453 44.707 45.100 0.099 0.000 0.871 369 G HN 0.195 nan 8.290 nan 0.000 0.543 370 F N 0.000 119.960 119.950 0.017 0.000 2.286 370 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 370 F CA 0.000 58.019 58.000 0.031 0.000 1.383 370 F CB 0.000 39.041 39.000 0.068 0.000 1.145 370 F HN 0.000 nan 8.300 nan 0.000 0.574