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 1kdz_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 0.000 174.786 174.700 0.144 0.000 1.109 4 T CA 0.000 62.201 62.100 0.169 0.000 1.349 4 T CB 0.000 68.906 68.868 0.064 0.000 0.612 5 A N 3.540 126.404 122.820 0.074 0.000 2.269 5 A HA 0.784 5.104 4.320 -0.001 0.000 0.302 5 A C 0.093 177.621 177.584 -0.093 0.000 1.266 5 A CA -0.321 51.636 52.037 -0.133 0.000 0.894 5 A CB 0.066 18.971 19.000 -0.159 0.000 1.147 5 A HN 0.841 nan 8.150 nan 0.000 0.537 6 K N 1.713 122.031 120.400 -0.137 0.000 2.548 6 K HA 0.693 5.013 4.320 -0.001 0.000 0.282 6 K C 0.095 176.473 176.600 -0.370 0.000 1.006 6 K CA -0.581 55.569 56.287 -0.228 0.000 0.892 6 K CB 0.884 33.228 32.500 -0.259 0.000 1.499 6 K HN 0.641 nan 8.250 nan 0.000 0.433 7 G N 0.371 108.970 108.800 -0.334 0.000 2.572 7 G HA2 0.376 4.335 3.960 -0.001 0.000 0.261 7 G HA3 0.376 4.335 3.960 -0.001 0.000 0.261 7 G C -0.837 173.695 174.900 -0.614 0.000 1.197 7 G CA -0.336 44.575 45.100 -0.315 0.000 0.870 7 G HN 0.549 nan 8.290 nan 0.000 0.548 8 H N 0.208 119.207 119.070 -0.118 0.000 2.771 8 H HA 0.218 4.774 4.556 -0.001 0.000 0.361 8 H C -0.441 174.746 175.328 -0.236 0.000 1.108 8 H CA -0.846 55.075 56.048 -0.211 0.000 1.201 8 H CB 1.747 31.300 29.762 -0.349 0.000 1.681 8 H HN 0.399 nan 8.280 nan 0.000 0.534 9 N N 3.692 122.330 118.700 -0.103 0.000 2.412 9 N HA -0.024 4.715 4.740 -0.001 0.000 0.258 9 N C -1.498 173.902 175.510 -0.184 0.000 1.236 9 N CA -1.109 51.896 53.050 -0.075 0.000 0.882 9 N CB 0.739 39.209 38.487 -0.028 0.000 1.066 9 N HN 0.368 nan 8.380 nan 0.000 0.465 10 P HA -0.138 nan 4.420 nan 0.000 0.221 10 P C 0.886 178.219 177.300 0.056 0.000 1.145 10 P CA 1.248 64.338 63.100 -0.017 0.000 0.795 10 P CB -0.110 31.730 31.700 0.233 0.000 0.775 11 T N -3.720 110.903 114.554 0.115 0.000 3.051 11 T HA -0.079 4.270 4.350 -0.001 0.000 0.269 11 T C 1.615 176.316 174.700 0.002 0.000 1.127 11 T CA 0.798 62.955 62.100 0.096 0.000 1.107 11 T CB -0.670 68.240 68.868 0.070 0.000 0.898 11 T HN 0.199 nan 8.240 nan 0.000 0.517 12 E N -0.244 119.873 120.200 -0.138 0.000 2.371 12 E HA 0.103 4.452 4.350 -0.001 0.000 0.194 12 E C 1.218 177.749 176.600 -0.116 0.000 1.012 12 E CA 0.191 56.498 56.400 -0.155 0.000 0.860 12 E CB -0.153 29.418 29.700 -0.215 0.000 0.811 12 E HN 0.683 nan 8.360 nan 0.000 0.502 13 F N 0.671 120.673 119.950 0.086 0.000 2.171 13 F HA -0.117 4.410 4.527 -0.001 0.000 0.300 13 F C -0.717 175.183 175.800 0.166 0.000 1.090 13 F CA 0.504 58.588 58.000 0.139 0.000 1.293 13 F CB -1.075 38.036 39.000 0.186 0.000 1.013 13 F HN 0.131 nan 8.300 nan 0.000 0.486 14 P HA -0.179 nan 4.420 nan 0.000 0.215 14 P C 1.712 179.106 177.300 0.156 0.000 1.157 14 P CA 2.507 65.726 63.100 0.199 0.000 0.868 14 P CB -0.417 31.361 31.700 0.131 0.000 0.788 15 T N -2.749 111.865 114.554 0.100 0.000 2.821 15 T HA -0.105 4.244 4.350 -0.001 0.000 0.267 15 T C 1.846 176.581 174.700 0.059 0.000 1.046 15 T CA 1.056 63.196 62.100 0.067 0.000 1.139 15 T CB -1.398 67.491 68.868 0.035 0.000 0.871 15 T HN 0.005 nan 8.240 nan 0.000 0.454 16 I N -0.414 120.168 120.570 0.021 0.000 2.286 16 I HA -0.074 4.095 4.170 -0.001 0.000 0.248 16 I C 1.451 177.481 176.117 -0.145 0.000 1.115 16 I CA 1.351 62.588 61.300 -0.104 0.000 1.392 16 I CB -0.240 37.603 38.000 -0.262 0.000 1.065 16 I HN 0.240 nan 8.210 nan 0.000 0.418 17 Y N -0.157 120.281 120.300 0.230 0.000 2.658 17 Y HA 0.136 4.685 4.550 -0.001 0.000 0.276 17 Y C 0.220 176.212 175.900 0.155 0.000 1.167 17 Y CA -0.442 57.792 58.100 0.225 0.000 1.230 17 Y CB 0.106 38.743 38.460 0.295 0.000 1.144 17 Y HN 0.081 nan 8.280 nan 0.000 0.529 18 D N 0.545 121.068 120.400 0.204 0.000 2.716 18 D HA -0.207 4.433 4.640 -0.001 0.000 0.239 18 D C 0.506 176.879 176.300 0.122 0.000 1.125 18 D CA 0.776 54.855 54.000 0.133 0.000 0.681 18 D CB -0.850 40.012 40.800 0.102 0.000 1.070 18 D HN 0.443 nan 8.370 nan 0.000 0.432 19 A N -0.445 122.454 122.820 0.131 0.000 2.508 19 A HA 0.327 4.646 4.320 -0.001 0.000 0.257 19 A C 1.982 179.608 177.584 0.070 0.000 1.226 19 A CA 0.785 52.882 52.037 0.100 0.000 0.947 19 A CB 0.071 19.142 19.000 0.119 0.000 1.079 19 A HN 0.510 nan 8.150 nan 0.000 0.531 20 S N 0.621 116.361 115.700 0.067 0.000 2.423 20 S HA -0.149 4.320 4.470 -0.001 0.000 0.231 20 S C 1.806 176.426 174.600 0.033 0.000 1.014 20 S CA 1.631 59.861 58.200 0.049 0.000 0.965 20 S CB -0.633 62.596 63.200 0.047 0.000 0.785 20 S HN 0.913 nan 8.310 nan 0.000 0.495 21 S N 1.013 116.731 115.700 0.030 0.000 2.575 21 S HA 0.590 5.060 4.470 -0.001 0.000 0.215 21 S C 0.693 175.298 174.600 0.009 0.000 0.966 21 S CA -0.120 58.091 58.200 0.018 0.000 0.911 21 S CB -0.353 62.857 63.200 0.017 0.000 0.780 21 S HN 0.757 nan 8.310 nan 0.000 0.514 22 A N 2.606 125.432 122.820 0.011 0.000 2.304 22 A HA 0.703 5.022 4.320 -0.001 0.000 0.271 22 A C -2.390 175.187 177.584 -0.011 0.000 1.091 22 A CA -1.688 50.346 52.037 -0.004 0.000 0.812 22 A CB -0.341 18.657 19.000 -0.004 0.000 1.056 22 A HN 0.328 nan 8.150 nan 0.000 0.489 23 P HA 0.217 nan 4.420 nan 0.000 0.271 23 P C 0.491 177.775 177.300 -0.027 0.000 1.233 23 P CA -0.070 63.013 63.100 -0.028 0.000 0.789 23 P CB 0.217 31.892 31.700 -0.043 0.000 0.951 24 T N -2.409 112.132 114.554 -0.020 0.000 2.701 24 T HA 0.301 4.651 4.350 -0.001 0.000 0.303 24 T C 0.986 175.663 174.700 -0.039 0.000 1.030 24 T CA -0.142 61.948 62.100 -0.018 0.000 1.010 24 T CB 0.041 68.906 68.868 -0.006 0.000 1.007 24 T HN 0.350 nan 8.240 nan 0.000 0.532 25 A N 0.016 122.812 122.820 -0.041 0.000 2.359 25 A HA 0.575 4.895 4.320 -0.001 0.000 0.240 25 A C 2.198 179.752 177.584 -0.050 0.000 1.306 25 A CA 0.366 52.365 52.037 -0.064 0.000 0.898 25 A CB -1.409 17.547 19.000 -0.072 0.000 0.956 25 A HN 1.168 nan 8.150 nan 0.000 0.497 26 A N 0.410 123.209 122.820 -0.036 0.000 2.076 26 A HA -0.152 4.167 4.320 -0.001 0.000 0.220 26 A C 1.484 179.047 177.584 -0.035 0.000 1.160 26 A CA 1.547 53.567 52.037 -0.027 0.000 0.653 26 A CB -0.279 18.709 19.000 -0.020 0.000 0.801 26 A HN 0.496 nan 8.150 nan 0.000 0.455 27 N N -0.475 118.196 118.700 -0.048 0.000 2.235 27 N HA 0.089 4.828 4.740 -0.001 0.000 0.209 27 N C -0.750 174.723 175.510 -0.062 0.000 1.122 27 N CA 0.354 53.374 53.050 -0.051 0.000 0.845 27 N CB 0.600 39.055 38.487 -0.053 0.000 1.004 27 N HN 0.263 nan 8.380 nan 0.000 0.499 28 T N 0.002 114.515 114.554 -0.070 0.000 2.824 28 T HA 0.325 4.675 4.350 -0.001 0.000 0.282 28 T C -0.036 174.626 174.700 -0.064 0.000 0.993 28 T CA -0.389 61.662 62.100 -0.081 0.000 0.967 28 T CB 2.239 71.034 68.868 -0.122 0.000 0.960 28 T HN -0.178 nan 8.240 nan 0.000 0.441 29 T N 3.179 117.702 114.554 -0.052 0.000 2.817 29 T HA 0.549 4.898 4.350 -0.001 0.000 0.293 29 T C 0.222 174.893 174.700 -0.049 0.000 0.964 29 T CA -0.555 61.520 62.100 -0.042 0.000 1.085 29 T CB 0.562 69.417 68.868 -0.021 0.000 0.921 29 T HN 0.556 nan 8.240 nan 0.000 0.502 30 V N 0.948 120.825 119.914 -0.062 0.000 2.604 30 V HA 0.997 5.116 4.120 -0.001 0.000 0.305 30 V C 0.249 176.296 176.094 -0.079 0.000 1.043 30 V CA -0.965 61.291 62.300 -0.074 0.000 0.888 30 V CB 1.604 33.373 31.823 -0.090 0.000 0.995 30 V HN 0.907 nan 8.190 nan 0.000 0.429 31 G N 2.901 111.676 108.800 -0.041 0.000 2.441 31 G HA2 0.793 4.753 3.960 -0.001 0.000 0.334 31 G HA3 0.793 4.753 3.960 -0.001 0.000 0.334 31 G C -1.090 173.793 174.900 -0.029 0.000 1.161 31 G CA -0.895 44.221 45.100 0.027 0.000 0.935 31 G HN 0.819 nan 8.290 nan 0.000 0.488 32 I N 1.647 122.189 120.570 -0.046 0.000 2.478 32 I HA 0.247 4.416 4.170 -0.001 0.000 0.287 32 I C -0.557 175.631 176.117 0.119 0.000 1.042 32 I CA -0.837 60.462 61.300 -0.003 0.000 1.067 32 I CB 2.171 40.081 38.000 -0.150 0.000 1.233 32 I HN 0.123 nan 8.210 nan 0.000 0.431 33 I N 5.321 126.005 120.570 0.191 0.000 2.416 33 I HA 0.209 4.378 4.170 -0.001 0.000 0.288 33 I C 0.724 176.807 176.117 -0.055 0.000 1.051 33 I CA 0.282 61.672 61.300 0.150 0.000 1.375 33 I CB 0.834 38.991 38.000 0.262 0.000 1.407 33 I HN 0.635 nan 8.210 nan 0.000 0.516 34 T N 4.683 119.057 114.554 -0.301 0.000 2.930 34 T HA 0.728 5.078 4.350 -0.001 0.000 0.290 34 T C -0.344 174.043 174.700 -0.522 0.000 1.052 34 T CA -0.788 60.707 62.100 -1.008 0.000 1.017 34 T CB 2.063 70.066 68.868 -1.442 0.000 1.137 34 T HN 0.287 nan 8.240 nan 0.000 0.511 35 I N 2.265 122.588 120.570 -0.413 0.000 2.328 35 I HA 0.568 4.738 4.170 -0.001 0.000 0.287 35 I C 1.179 177.338 176.117 0.070 0.000 1.012 35 I CA -0.041 61.275 61.300 0.027 0.000 1.195 35 I CB 0.436 38.584 38.000 0.246 0.000 1.350 35 I HN 1.285 nan 8.210 nan 0.000 0.464 36 G N 4.532 113.343 108.800 0.019 0.000 2.693 36 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.226 36 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.226 36 G C 0.067 174.987 174.900 0.033 0.000 1.354 36 G CA -0.437 44.704 45.100 0.067 0.000 0.873 36 G HN 0.921 nan 8.290 nan 0.000 0.562 37 G N -1.846 107.003 108.800 0.082 0.000 2.562 37 G HA2 0.663 4.623 3.960 -0.001 0.000 0.275 37 G HA3 0.663 4.623 3.960 -0.001 0.000 0.275 37 G C 0.927 175.818 174.900 -0.016 0.000 1.196 37 G CA 0.895 46.011 45.100 0.028 0.000 0.908 37 G HN 2.144 nan 8.290 nan 0.000 0.524 38 V N -2.500 117.346 119.914 -0.113 0.000 3.017 38 V HA 0.299 4.419 4.120 -0.001 0.000 0.354 38 V C 1.354 177.336 176.094 -0.187 0.000 1.389 38 V CA 0.432 62.625 62.300 -0.178 0.000 1.163 38 V CB 0.023 31.519 31.823 -0.545 0.000 1.178 38 V HN 0.476 nan 8.190 nan 0.000 0.547 39 S N 1.046 116.685 115.700 -0.102 0.000 2.356 39 S HA -0.234 4.236 4.470 -0.001 0.000 0.223 39 S C 1.786 176.314 174.600 -0.119 0.000 1.032 39 S CA 2.590 60.729 58.200 -0.101 0.000 1.005 39 S CB -0.140 63.031 63.200 -0.048 0.000 0.867 39 S HN 0.752 nan 8.310 nan 0.000 0.449 40 Q N 1.086 120.804 119.800 -0.137 0.000 2.079 40 Q HA -0.058 4.282 4.340 -0.001 0.000 0.200 40 Q C 2.046 177.915 176.000 -0.218 0.000 0.974 40 Q CA 1.912 57.563 55.803 -0.253 0.000 0.840 40 Q CB -0.981 27.407 28.738 -0.583 0.000 0.898 40 Q HN 0.423 nan 8.270 nan 0.000 0.430 41 T N 0.880 115.343 114.554 -0.152 0.000 2.699 41 T HA -0.145 4.205 4.350 -0.001 0.000 0.268 41 T C 1.578 176.217 174.700 -0.101 0.000 1.036 41 T CA 1.471 63.520 62.100 -0.085 0.000 1.147 41 T CB -0.253 68.612 68.868 -0.005 0.000 0.862 41 T HN 0.258 nan 8.240 nan 0.000 0.446 42 L N 0.663 121.785 121.223 -0.167 0.000 2.141 42 L HA -0.097 4.243 4.340 -0.001 0.000 0.209 42 L C 2.967 179.801 176.870 -0.060 0.000 1.094 42 L CA 0.932 55.699 54.840 -0.122 0.000 0.763 42 L CB -0.490 41.474 42.059 -0.157 0.000 0.908 42 L HN 0.210 nan 8.230 nan 0.000 0.437 43 Q N -0.105 119.649 119.800 -0.077 0.000 2.079 43 Q HA -0.171 4.168 4.340 -0.001 0.000 0.200 43 Q C 1.759 177.732 176.000 -0.045 0.000 0.974 43 Q CA 1.280 57.048 55.803 -0.059 0.000 0.840 43 Q CB -0.301 28.393 28.738 -0.073 0.000 0.898 43 Q HN 0.510 nan 8.270 nan 0.000 0.430 44 D N 0.665 121.040 120.400 -0.042 0.000 2.178 44 D HA -0.122 4.517 4.640 -0.001 0.000 0.201 44 D C 1.978 178.323 176.300 0.075 0.000 0.980 44 D CA 0.497 54.505 54.000 0.013 0.000 0.842 44 D CB -0.080 40.737 40.800 0.029 0.000 0.948 44 D HN 0.102 nan 8.370 nan 0.000 0.472 45 L N 0.774 122.046 121.223 0.081 0.000 2.109 45 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 45 L C 2.262 179.233 176.870 0.169 0.000 1.086 45 L CA 1.548 56.487 54.840 0.166 0.000 0.760 45 L CB -0.554 41.596 42.059 0.152 0.000 0.910 45 L HN -0.131 nan 8.230 nan 0.000 0.437 46 Q N -0.421 119.418 119.800 0.065 0.000 2.096 46 Q HA -0.295 4.044 4.340 -0.001 0.000 0.204 46 Q C 2.310 178.290 176.000 -0.034 0.000 0.982 46 Q CA 2.333 58.147 55.803 0.019 0.000 0.850 46 Q CB -0.385 28.346 28.738 -0.012 0.000 0.901 46 Q HN 0.683 nan 8.270 nan 0.000 0.422 47 Q N -1.060 118.686 119.800 -0.090 0.000 2.061 47 Q HA -0.213 4.126 4.340 -0.001 0.000 0.204 47 Q C 1.900 177.715 176.000 -0.308 0.000 0.984 47 Q CA 1.743 57.386 55.803 -0.266 0.000 0.846 47 Q CB -0.388 28.105 28.738 -0.408 0.000 0.902 47 Q HN 0.534 nan 8.270 nan 0.000 0.421 48 F N 1.328 121.128 119.950 -0.251 0.000 2.069 48 F HA -0.233 4.294 4.527 -0.001 0.000 0.298 48 F C 2.400 178.208 175.800 0.013 0.000 1.113 48 F CA 2.399 60.394 58.000 -0.008 0.000 1.214 48 F CB -0.877 38.222 39.000 0.165 0.000 0.978 48 F HN 0.247 nan 8.300 nan 0.000 0.474 49 T N -2.574 111.929 114.554 -0.085 0.000 2.821 49 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 49 T C 2.141 176.721 174.700 -0.201 0.000 1.046 49 T CA 1.407 63.369 62.100 -0.230 0.000 1.139 49 T CB -0.905 67.957 68.868 -0.010 0.000 0.871 49 T HN 0.274 nan 8.240 nan 0.000 0.454 50 S N 1.930 117.549 115.700 -0.136 0.000 2.368 50 S HA 0.134 4.604 4.470 -0.001 0.000 0.224 50 S C 2.650 177.170 174.600 -0.134 0.000 1.029 50 S CA 0.937 59.067 58.200 -0.116 0.000 0.988 50 S CB -0.828 62.314 63.200 -0.096 0.000 0.838 50 S HN 0.755 nan 8.310 nan 0.000 0.462 51 A N 2.401 125.121 122.820 -0.166 0.000 1.933 51 A HA -0.079 4.240 4.320 -0.001 0.000 0.218 51 A C 1.731 179.250 177.584 -0.109 0.000 1.175 51 A CA 1.248 53.218 52.037 -0.112 0.000 0.628 51 A CB -0.470 18.491 19.000 -0.065 0.000 0.814 51 A HN 0.471 nan 8.150 nan 0.000 0.444 52 N N -0.594 117.982 118.700 -0.207 0.000 2.398 52 N HA 0.094 4.833 4.740 -0.001 0.000 0.188 52 N C 0.994 176.411 175.510 -0.156 0.000 1.122 52 N CA 0.862 53.786 53.050 -0.210 0.000 0.866 52 N CB 0.221 38.468 38.487 -0.400 0.000 0.970 52 N HN 0.622 nan 8.380 nan 0.000 0.462 53 G N 1.191 109.914 108.800 -0.129 0.000 2.198 53 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.260 53 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.260 53 G C -0.053 174.796 174.900 -0.084 0.000 1.025 53 G CA 0.140 45.188 45.100 -0.088 0.000 0.769 53 G HN 0.250 nan 8.290 nan 0.000 0.507 54 L N -0.033 121.123 121.223 -0.111 0.000 2.360 54 L HA 0.749 5.088 4.340 -0.001 0.000 0.271 54 L C 1.251 178.091 176.870 -0.050 0.000 1.057 54 L CA -0.689 54.103 54.840 -0.080 0.000 0.803 54 L CB 1.358 43.355 42.059 -0.104 0.000 1.207 54 L HN 0.301 nan 8.230 nan 0.000 0.445 55 A N 1.824 124.628 122.820 -0.027 0.000 2.555 55 A HA 0.183 4.503 4.320 -0.001 0.000 0.233 55 A C 0.480 178.064 177.584 -0.000 0.000 1.060 55 A CA -0.011 52.018 52.037 -0.013 0.000 0.759 55 A CB 0.028 19.025 19.000 -0.006 0.000 0.995 55 A HN 0.699 nan 8.150 nan 0.000 0.506 56 S N -0.381 115.322 115.700 0.004 0.000 2.584 56 S HA 0.326 4.795 4.470 -0.001 0.000 0.270 56 S C 0.167 174.789 174.600 0.038 0.000 1.346 56 S CA -0.421 57.792 58.200 0.023 0.000 1.018 56 S CB 0.636 63.845 63.200 0.016 0.000 0.899 56 S HN 0.573 nan 8.310 nan 0.000 0.542 57 V N 3.901 123.853 119.914 0.063 0.000 2.439 57 V HA 0.230 4.349 4.120 -0.001 0.000 0.282 57 V C 0.453 176.582 176.094 0.059 0.000 1.039 57 V CA -0.928 61.414 62.300 0.070 0.000 0.913 57 V CB 1.369 33.258 31.823 0.109 0.000 0.983 57 V HN 0.772 nan 8.190 nan 0.000 0.460 58 N N 3.893 122.617 118.700 0.040 0.000 2.452 58 N HA 0.116 4.856 4.740 -0.001 0.000 0.266 58 N C -0.110 175.427 175.510 0.046 0.000 1.175 58 N CA 0.127 53.196 53.050 0.032 0.000 0.945 58 N CB 0.976 39.471 38.487 0.014 0.000 1.063 58 N HN 0.914 nan 8.380 nan 0.000 0.472 59 T N 0.728 115.321 114.554 0.065 0.000 2.912 59 T HA 0.565 4.915 4.350 -0.001 0.000 0.288 59 T C -0.376 174.365 174.700 0.068 0.000 1.030 59 T CA -0.889 61.280 62.100 0.114 0.000 1.020 59 T CB 1.858 70.853 68.868 0.212 0.000 1.056 59 T HN 0.458 nan 8.240 nan 0.000 0.480 60 Q N 0.737 120.582 119.800 0.076 0.000 2.389 60 Q HA 0.595 4.935 4.340 -0.001 0.000 0.277 60 Q C -0.917 175.103 176.000 0.035 0.000 1.082 60 Q CA -1.074 54.736 55.803 0.011 0.000 0.810 60 Q CB 2.586 31.294 28.738 -0.050 0.000 1.374 60 Q HN 0.942 nan 8.270 nan 0.000 0.422 61 T N -1.048 113.486 114.554 -0.033 0.000 2.823 61 T HA 0.768 5.118 4.350 -0.001 0.000 0.279 61 T C -0.424 174.189 174.700 -0.146 0.000 0.998 61 T CA -0.594 61.466 62.100 -0.067 0.000 0.994 61 T CB 0.607 69.411 68.868 -0.107 0.000 0.960 61 T HN 0.346 nan 8.240 nan 0.000 0.448 62 I N 2.440 122.895 120.570 -0.191 0.000 2.418 62 I HA 0.276 4.445 4.170 -0.001 0.000 0.287 62 I C 0.228 176.228 176.117 -0.195 0.000 1.008 62 I CA -0.540 60.643 61.300 -0.196 0.000 1.104 62 I CB 2.067 39.918 38.000 -0.248 0.000 1.264 62 I HN 0.639 nan 8.210 nan 0.000 0.438 63 Q N 3.599 123.220 119.800 -0.298 0.000 2.324 63 Q HA 0.107 4.446 4.340 -0.001 0.000 0.257 63 Q C 1.005 176.908 176.000 -0.162 0.000 1.080 63 Q CA 0.004 55.483 55.803 -0.539 0.000 0.907 63 Q CB 0.938 29.164 28.738 -0.854 0.000 1.274 63 Q HN 0.704 nan 8.270 nan 0.000 0.434 64 T N 1.363 115.937 114.554 0.034 0.000 3.081 64 T HA 0.145 4.495 4.350 -0.001 0.000 0.255 64 T C 0.647 175.431 174.700 0.140 0.000 1.113 64 T CA 0.846 63.020 62.100 0.124 0.000 1.082 64 T CB 0.277 69.247 68.868 0.170 0.000 0.939 64 T HN 0.703 nan 8.240 nan 0.000 0.506 65 G N 0.173 109.103 108.800 0.218 0.000 3.247 65 G HA2 0.452 4.412 3.960 -0.001 0.000 0.163 65 G HA3 0.452 4.412 3.960 -0.001 0.000 0.163 65 G C -0.334 174.673 174.900 0.178 0.000 1.206 65 G CA -0.245 44.960 45.100 0.175 0.000 0.918 65 G HN 0.253 nan 8.290 nan 0.000 0.625 66 S N -0.360 115.436 115.700 0.160 0.000 2.558 66 S HA 0.124 4.593 4.470 -0.001 0.000 0.291 66 S C 1.906 176.622 174.600 0.194 0.000 1.306 66 S CA 0.533 58.812 58.200 0.132 0.000 1.056 66 S CB 0.651 63.903 63.200 0.086 0.000 0.836 66 S HN 0.876 nan 8.310 nan 0.000 0.504 67 S N 3.703 119.473 115.700 0.116 0.000 2.469 67 S HA -0.051 4.419 4.470 -0.001 0.000 0.238 67 S C 0.983 175.668 174.600 0.142 0.000 0.998 67 S CA 0.674 58.934 58.200 0.099 0.000 0.957 67 S CB -0.323 62.905 63.200 0.046 0.000 0.764 67 S HN 0.776 nan 8.310 nan 0.000 0.514 68 N N 1.764 120.541 118.700 0.127 0.000 2.270 68 N HA 0.241 4.981 4.740 -0.001 0.000 0.198 68 N C 0.763 176.321 175.510 0.081 0.000 1.117 68 N CA 0.370 53.478 53.050 0.096 0.000 0.845 68 N CB 0.191 38.705 38.487 0.046 0.000 0.980 68 N HN 0.526 nan 8.380 nan 0.000 0.486 69 G N 0.043 108.915 108.800 0.120 0.000 2.621 69 G HA2 0.042 4.002 3.960 -0.001 0.000 0.271 69 G HA3 0.042 4.002 3.960 -0.001 0.000 0.271 69 G C -0.526 174.188 174.900 -0.310 0.000 1.236 69 G CA -0.200 44.813 45.100 -0.145 0.000 0.958 69 G HN 0.023 nan 8.290 nan 0.000 0.512 70 D N -0.592 119.522 120.400 -0.478 0.000 2.428 70 D HA 0.229 4.869 4.640 -0.001 0.000 0.221 70 D C -0.567 175.407 176.300 -0.545 0.000 1.123 70 D CA -0.437 53.358 54.000 -0.342 0.000 0.869 70 D CB 0.215 40.903 40.800 -0.187 0.000 1.032 70 D HN 0.283 nan 8.370 nan 0.000 0.506 71 Y N 1.383 121.684 120.300 0.002 0.000 2.720 71 Y HA 0.151 4.702 4.550 0.001 0.000 0.277 71 Y C 1.245 177.146 175.900 0.002 0.000 1.144 71 Y CA -0.744 57.353 58.100 -0.006 0.000 1.221 71 Y CB -0.168 38.280 38.460 -0.021 0.000 1.163 71 Y HN 0.210 nan 8.280 nan 0.000 0.537 72 S N -1.141 114.609 115.700 0.084 0.000 2.576 72 S HA 0.045 4.514 4.470 -0.001 0.000 0.272 72 S C -0.183 174.475 174.600 0.097 0.000 1.352 72 S CA -0.888 57.359 58.200 0.079 0.000 1.021 72 S CB 0.806 64.038 63.200 0.054 0.000 0.887 72 S HN 0.169 nan 8.310 nan 0.000 0.542 73 D N 1.325 121.788 120.400 0.105 0.000 2.425 73 D HA 0.147 4.786 4.640 -0.001 0.000 0.247 73 D C -0.278 176.121 176.300 0.166 0.000 1.147 73 D CA 0.302 54.391 54.000 0.148 0.000 0.879 73 D CB 0.354 41.240 40.800 0.144 0.000 1.179 73 D HN 0.578 nan 8.370 nan 0.000 0.456 74 D N 1.936 122.469 120.400 0.222 0.000 2.295 74 D HA -0.024 4.616 4.640 -0.001 0.000 0.248 74 D C 0.816 177.233 176.300 0.195 0.000 1.154 74 D CA -0.207 53.909 54.000 0.193 0.000 0.857 74 D CB 1.114 42.048 40.800 0.222 0.000 1.117 74 D HN 0.399 nan 8.370 nan 0.000 0.468 75 Q N 3.230 123.124 119.800 0.157 0.000 2.050 75 Q HA -0.226 4.114 4.340 -0.001 0.000 0.202 75 Q C 1.616 177.707 176.000 0.152 0.000 0.980 75 Q CA 1.523 57.444 55.803 0.196 0.000 0.840 75 Q CB 0.213 28.983 28.738 0.053 0.000 0.898 75 Q HN 0.602 nan 8.270 nan 0.000 0.424 76 Q N -0.547 119.288 119.800 0.058 0.000 2.170 76 Q HA -0.099 4.241 4.340 -0.001 0.000 0.203 76 Q C 2.075 178.021 176.000 -0.089 0.000 0.976 76 Q CA 1.036 56.840 55.803 0.003 0.000 0.858 76 Q CB -0.233 28.504 28.738 -0.001 0.000 0.907 76 Q HN 0.592 nan 8.270 nan 0.000 0.433 77 G N 0.987 109.735 108.800 -0.087 0.000 2.450 77 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.220 77 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.220 77 G C 1.366 175.802 174.900 -0.773 0.000 1.130 77 G CA 0.501 45.368 45.100 -0.389 0.000 0.760 77 G HN 0.193 nan 8.290 nan 0.000 0.557 78 Q N 0.591 120.273 119.800 -0.197 0.000 2.181 78 Q HA -0.081 4.259 4.340 -0.001 0.000 0.205 78 Q C 2.734 178.617 176.000 -0.195 0.000 0.980 78 Q CA 1.393 57.122 55.803 -0.123 0.000 0.862 78 Q CB -1.116 27.631 28.738 0.015 0.000 0.905 78 Q HN 0.458 nan 8.270 nan 0.000 0.429 79 G N 0.867 109.576 108.800 -0.151 0.000 2.442 79 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.219 79 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.219 79 G C 1.473 176.250 174.900 -0.204 0.000 1.141 79 G CA 1.130 46.162 45.100 -0.112 0.000 0.763 79 G HN 0.401 nan 8.290 nan 0.000 0.554 80 E N 0.397 120.328 120.200 -0.448 0.000 2.047 80 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 80 E C 2.203 178.680 176.600 -0.205 0.000 0.987 80 E CA 1.364 57.488 56.400 -0.459 0.000 0.799 80 E CB -0.475 28.711 29.700 -0.858 0.000 0.752 80 E HN 0.747 nan 8.360 nan 0.000 0.449 81 W N 0.563 121.930 121.300 0.112 0.000 2.467 81 W HA 0.031 4.690 4.660 -0.002 0.000 0.275 81 W C 1.764 178.361 176.519 0.131 0.000 1.239 81 W CA -0.020 57.419 57.345 0.157 0.000 1.266 81 W CB -0.057 29.506 29.460 0.171 0.000 1.112 81 W HN 0.010 nan 8.180 nan 0.000 0.576 82 D N 0.978 121.475 120.400 0.162 0.000 2.084 82 D HA -0.169 4.470 4.640 -0.001 0.000 0.196 82 D C 2.126 178.453 176.300 0.046 0.000 0.985 82 D CA 1.260 55.313 54.000 0.089 0.000 0.826 82 D CB -0.787 40.036 40.800 0.037 0.000 0.978 82 D HN 0.064 nan 8.370 nan 0.000 0.456 83 L N 1.336 122.573 121.223 0.023 0.000 2.013 83 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 83 L C 1.375 178.263 176.870 0.030 0.000 1.073 83 L CA 1.926 56.770 54.840 0.008 0.000 0.753 83 L CB -0.511 41.545 42.059 -0.005 0.000 0.890 83 L HN -0.132 nan 8.230 nan 0.000 0.432 84 D N -0.827 119.634 120.400 0.101 0.000 2.097 84 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 84 D C 2.396 178.736 176.300 0.067 0.000 0.984 84 D CA 1.719 55.788 54.000 0.116 0.000 0.826 84 D CB -0.420 40.520 40.800 0.232 0.000 0.973 84 D HN 0.578 nan 8.370 nan 0.000 0.460 85 S N 0.409 116.178 115.700 0.116 0.000 2.368 85 S HA -0.165 4.305 4.470 -0.001 0.000 0.224 85 S C 1.971 176.523 174.600 -0.081 0.000 1.029 85 S CA 0.807 59.050 58.200 0.072 0.000 0.988 85 S CB -0.498 62.866 63.200 0.273 0.000 0.838 85 S HN 0.234 nan 8.310 nan 0.000 0.462 86 Q N 1.064 120.735 119.800 -0.216 0.000 2.123 86 Q HA 0.054 4.394 4.340 -0.001 0.000 0.199 86 Q C 2.425 178.193 176.000 -0.387 0.000 0.966 86 Q CA 1.495 56.889 55.803 -0.681 0.000 0.845 86 Q CB -0.234 28.018 28.738 -0.811 0.000 0.907 86 Q HN 0.593 nan 8.270 nan 0.000 0.439 87 S N 0.687 116.314 115.700 -0.122 0.000 2.387 87 S HA -0.067 4.402 4.470 -0.001 0.000 0.226 87 S C 1.932 176.544 174.600 0.021 0.000 1.026 87 S CA 0.722 58.940 58.200 0.030 0.000 0.972 87 S CB -0.118 63.101 63.200 0.031 0.000 0.814 87 S HN 0.262 nan 8.310 nan 0.000 0.477 88 I N 1.209 121.765 120.570 -0.024 0.000 2.127 88 I HA -0.179 3.990 4.170 -0.001 0.000 0.241 88 I C 2.191 178.318 176.117 0.017 0.000 1.075 88 I CA 1.103 62.387 61.300 -0.027 0.000 1.334 88 I CB -0.451 37.522 38.000 -0.045 0.000 1.040 88 I HN 0.145 nan 8.210 nan 0.000 0.405 89 V N 0.817 120.753 119.914 0.038 0.000 2.358 89 V HA -0.184 3.935 4.120 -0.001 0.000 0.246 89 V C 2.535 178.759 176.094 0.217 0.000 1.047 89 V CA 2.073 64.452 62.300 0.132 0.000 1.035 89 V CB -1.357 30.601 31.823 0.225 0.000 0.658 89 V HN 0.588 nan 8.190 nan 0.000 0.452 90 G N -0.401 108.560 108.800 0.269 0.000 2.421 90 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.216 90 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.216 90 G C 1.828 176.868 174.900 0.234 0.000 1.171 90 G CA 1.190 46.487 45.100 0.329 0.000 0.775 90 G HN 0.519 nan 8.290 nan 0.000 0.543 91 S N 1.033 116.858 115.700 0.209 0.000 2.402 91 S HA 0.051 4.520 4.470 -0.001 0.000 0.229 91 S C 2.530 177.180 174.600 0.084 0.000 1.021 91 S CA 0.918 59.215 58.200 0.162 0.000 0.974 91 S CB -0.213 63.015 63.200 0.046 0.000 0.800 91 S HN 0.567 nan 8.310 nan 0.000 0.484 92 A N 0.469 123.324 122.820 0.058 0.000 2.239 92 A HA 0.429 4.749 4.320 -0.001 0.000 0.209 92 A C 1.672 179.281 177.584 0.041 0.000 1.171 92 A CA 0.883 52.934 52.037 0.024 0.000 0.768 92 A CB -0.873 18.132 19.000 0.008 0.000 0.790 92 A HN 0.894 nan 8.150 nan 0.000 0.478 93 G N -2.888 105.957 108.800 0.075 0.000 2.141 93 G HA2 0.170 4.130 3.960 -0.001 0.000 0.242 93 G HA3 0.170 4.130 3.960 -0.001 0.000 0.242 93 G C 1.387 176.324 174.900 0.063 0.000 0.982 93 G CA 0.699 45.837 45.100 0.063 0.000 0.662 93 G HN 2.093 nan 8.290 nan 0.000 0.527 94 G N -2.008 106.848 108.800 0.093 0.000 2.176 94 G HA2 0.389 4.348 3.960 -0.001 0.000 0.232 94 G HA3 0.389 4.348 3.960 -0.001 0.000 0.232 94 G C 0.450 175.395 174.900 0.075 0.000 0.986 94 G CA 1.051 46.207 45.100 0.094 0.000 0.643 94 G HN 2.462 nan 8.290 nan 0.000 0.522 95 A N -0.902 121.951 122.820 0.056 0.000 2.488 95 A HA 0.972 5.291 4.320 -0.001 0.000 0.298 95 A C -0.333 177.262 177.584 0.018 0.000 1.044 95 A CA 0.030 52.087 52.037 0.035 0.000 0.693 95 A CB 2.015 21.024 19.000 0.015 0.000 1.272 95 A HN 1.919 nan 8.150 nan 0.000 0.402 96 V N 0.594 120.516 119.914 0.013 0.000 2.962 96 V HA 0.568 4.688 4.120 -0.001 0.000 0.313 96 V C 0.988 177.074 176.094 -0.014 0.000 1.099 96 V CA -0.329 61.964 62.300 -0.011 0.000 0.971 96 V CB 1.498 33.309 31.823 -0.020 0.000 1.028 96 V HN 1.081 nan 8.190 nan 0.000 0.430 97 Q N 1.224 121.008 119.800 -0.027 0.000 2.050 97 Q HA -0.059 4.281 4.340 -0.001 0.000 0.202 97 Q C 0.834 176.824 176.000 -0.017 0.000 0.980 97 Q CA 2.263 58.052 55.803 -0.023 0.000 0.840 97 Q CB 0.176 28.896 28.738 -0.030 0.000 0.898 97 Q HN 0.869 nan 8.270 nan 0.000 0.424 98 Q N -0.705 119.080 119.800 -0.025 0.000 2.426 98 Q HA 0.422 4.761 4.340 -0.001 0.000 0.278 98 Q C -2.266 173.703 176.000 -0.052 0.000 1.007 98 Q CA -0.647 55.141 55.803 -0.025 0.000 0.850 98 Q CB 1.466 30.190 28.738 -0.024 0.000 1.427 98 Q HN 0.231 nan 8.270 nan 0.000 0.391 99 L N 4.080 125.266 121.223 -0.061 0.000 2.298 99 L HA 0.527 4.866 4.340 -0.001 0.000 0.284 99 L C -1.703 175.027 176.870 -0.234 0.000 1.013 99 L CA -0.213 54.524 54.840 -0.171 0.000 0.824 99 L CB 1.313 43.282 42.059 -0.151 0.000 1.221 99 L HN 0.638 nan 8.230 nan 0.000 0.418 100 L N 5.580 126.621 121.223 -0.304 0.000 2.272 100 L HA 0.423 4.763 4.340 -0.001 0.000 0.289 100 L C -0.924 175.660 176.870 -0.477 0.000 1.032 100 L CA -0.377 54.264 54.840 -0.332 0.000 0.810 100 L CB 0.867 42.732 42.059 -0.324 0.000 1.205 100 L HN 0.449 nan 8.230 nan 0.000 0.422 101 F N 2.605 122.387 119.950 -0.279 0.000 2.350 101 F HA 0.282 4.808 4.527 -0.001 0.000 0.365 101 F C -0.065 175.544 175.800 -0.318 0.000 1.122 101 F CA -0.390 57.476 58.000 -0.223 0.000 1.139 101 F CB 0.272 39.163 39.000 -0.182 0.000 1.220 101 F HN 0.276 nan 8.300 nan 0.000 0.499 102 Y N 4.175 124.493 120.300 0.030 0.000 2.600 102 Y HA 0.292 4.841 4.550 -0.002 0.000 0.351 102 Y C 0.320 176.203 175.900 -0.029 0.000 1.042 102 Y CA -0.466 57.640 58.100 0.010 0.000 1.333 102 Y CB 0.181 38.663 38.460 0.036 0.000 1.172 102 Y HN 0.399 nan 8.280 nan 0.000 0.517 103 M N 3.470 123.109 119.600 0.066 0.000 2.120 103 M HA 0.428 4.907 4.480 -0.001 0.000 0.354 103 M C 0.239 176.631 176.300 0.153 0.000 1.287 103 M CA -0.502 54.825 55.300 0.045 0.000 1.103 103 M CB 0.875 33.511 32.600 0.061 0.000 1.623 103 M HN 0.613 nan 8.290 nan 0.000 0.471 104 A N 2.481 125.337 122.820 0.059 0.000 2.440 104 A HA 0.159 4.479 4.320 -0.001 0.000 0.251 104 A C -0.171 177.435 177.584 0.037 0.000 1.089 104 A CA -0.468 51.598 52.037 0.048 0.000 0.779 104 A CB 0.164 19.135 19.000 -0.049 0.000 1.022 104 A HN 0.776 nan 8.150 nan 0.000 0.492 105 D N 1.633 122.025 120.400 -0.013 0.000 2.450 105 D HA 0.079 4.719 4.640 -0.001 0.000 0.247 105 D C 0.872 177.022 176.300 -0.250 0.000 1.162 105 D CA 0.475 54.257 54.000 -0.364 0.000 0.879 105 D CB 0.736 41.399 40.800 -0.228 0.000 1.163 105 D HN 0.543 nan 8.370 nan 0.000 0.472 106 Q N 1.401 121.038 119.800 -0.271 0.000 2.403 106 Q HA 0.008 4.347 4.340 -0.001 0.000 0.203 106 Q C 1.210 177.139 176.000 -0.118 0.000 0.932 106 Q CA 0.367 56.087 55.803 -0.139 0.000 0.945 106 Q CB 0.286 28.968 28.738 -0.093 0.000 1.045 106 Q HN 0.500 nan 8.270 nan 0.000 0.511 107 S N -1.114 114.497 115.700 -0.149 0.000 2.554 107 S HA 0.446 4.915 4.470 -0.001 0.000 0.226 107 S C 0.655 175.210 174.600 -0.075 0.000 0.980 107 S CA -0.434 57.706 58.200 -0.100 0.000 0.939 107 S CB 0.517 63.654 63.200 -0.104 0.000 0.832 107 S HN 0.229 nan 8.310 nan 0.000 0.486 108 A N 2.281 125.056 122.820 -0.076 0.000 2.322 108 A HA 0.674 4.993 4.320 -0.001 0.000 0.269 108 A C 0.615 178.178 177.584 -0.035 0.000 1.094 108 A CA -0.380 51.629 52.037 -0.047 0.000 0.807 108 A CB 0.303 19.279 19.000 -0.042 0.000 1.047 108 A HN 0.683 nan 8.150 nan 0.000 0.487 109 S N 1.256 116.944 115.700 -0.021 0.000 2.576 109 S HA 0.519 4.988 4.470 -0.001 0.000 0.276 109 S C 1.099 175.689 174.600 -0.016 0.000 1.339 109 S CA -0.066 58.124 58.200 -0.017 0.000 1.039 109 S CB 0.417 63.612 63.200 -0.009 0.000 0.902 109 S HN 2.526 nan 8.310 nan 0.000 0.516 110 G N 2.880 111.668 108.800 -0.019 0.000 2.634 110 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.309 110 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.309 110 G C 0.360 175.239 174.900 -0.035 0.000 1.265 110 G CA 0.493 45.581 45.100 -0.020 0.000 0.998 110 G HN 0.795 nan 8.290 nan 0.000 0.551 111 N N 1.576 120.269 118.700 -0.012 0.000 2.251 111 N HA 0.090 4.830 4.740 -0.001 0.000 0.217 111 N C 2.151 177.676 175.510 0.026 0.000 1.124 111 N CA 1.275 54.315 53.050 -0.017 0.000 0.843 111 N CB 0.156 38.665 38.487 0.037 0.000 1.024 111 N HN 0.819 nan 8.380 nan 0.000 0.501 112 T N -3.059 111.505 114.554 0.016 0.000 2.915 112 T HA -0.051 4.298 4.350 -0.001 0.000 0.269 112 T C 2.036 176.742 174.700 0.010 0.000 1.071 112 T CA 1.184 63.300 62.100 0.026 0.000 1.132 112 T CB -0.318 68.561 68.868 0.018 0.000 0.878 112 T HN 0.131 nan 8.240 nan 0.000 0.479 113 G N 1.537 110.327 108.800 -0.016 0.000 2.418 113 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.217 113 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.217 113 G C 1.407 176.278 174.900 -0.049 0.000 1.158 113 G CA 0.873 45.957 45.100 -0.026 0.000 0.771 113 G HN 0.478 nan 8.290 nan 0.000 0.545 114 L N 0.934 122.112 121.223 -0.075 0.000 2.046 114 L HA 0.003 4.343 4.340 -0.001 0.000 0.208 114 L C 2.925 179.651 176.870 -0.241 0.000 1.077 114 L CA 2.547 57.273 54.840 -0.190 0.000 0.747 114 L CB -0.948 41.047 42.059 -0.107 0.000 0.896 114 L HN 0.182 nan 8.230 nan 0.000 0.432 115 T N -0.506 114.058 114.554 0.018 0.000 2.684 115 T HA -0.252 4.097 4.350 -0.001 0.000 0.267 115 T C 1.780 176.519 174.700 0.065 0.000 1.036 115 T CA 1.957 64.141 62.100 0.141 0.000 1.148 115 T CB -0.262 68.696 68.868 0.149 0.000 0.863 115 T HN 0.512 nan 8.240 nan 0.000 0.436 116 Q N 0.698 120.514 119.800 0.027 0.000 2.170 116 Q HA 0.045 4.384 4.340 -0.001 0.000 0.203 116 Q C 2.653 178.673 176.000 0.034 0.000 0.976 116 Q CA 1.244 57.071 55.803 0.039 0.000 0.858 116 Q CB -0.321 28.446 28.738 0.049 0.000 0.907 116 Q HN 0.556 nan 8.270 nan 0.000 0.433 117 A N 0.677 123.476 122.820 -0.035 0.000 1.873 117 A HA -0.140 4.180 4.320 -0.001 0.000 0.215 117 A C 1.829 179.419 177.584 0.010 0.000 1.186 117 A CA 1.036 53.059 52.037 -0.022 0.000 0.616 117 A CB -0.868 18.066 19.000 -0.111 0.000 0.823 117 A HN 0.362 nan 8.150 nan 0.000 0.442 118 F N 0.067 120.067 119.950 0.083 0.000 2.126 118 F HA -0.246 4.281 4.527 -0.001 0.000 0.299 118 F C 2.405 178.197 175.800 -0.013 0.000 1.096 118 F CA 1.362 59.393 58.000 0.051 0.000 1.255 118 F CB -0.406 38.512 39.000 -0.136 0.000 0.997 118 F HN 0.327 nan 8.300 nan 0.000 0.479 119 N N 0.380 119.164 118.700 0.140 0.000 2.120 119 N HA -0.228 4.511 4.740 -0.001 0.000 0.188 119 N C 1.730 177.273 175.510 0.055 0.000 1.024 119 N CA 1.204 54.293 53.050 0.065 0.000 0.852 119 N CB -0.227 38.286 38.487 0.045 0.000 1.003 119 N HN 0.128 nan 8.380 nan 0.000 0.424 120 Q N -0.041 119.789 119.800 0.051 0.000 2.079 120 Q HA 0.108 4.448 4.340 -0.001 0.000 0.200 120 Q C 1.877 177.838 176.000 -0.066 0.000 0.974 120 Q CA 1.766 57.602 55.803 0.055 0.000 0.840 120 Q CB -0.604 28.226 28.738 0.153 0.000 0.898 120 Q HN 0.456 nan 8.270 nan 0.000 0.430 121 A N -0.814 121.800 122.820 -0.344 0.000 1.933 121 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 121 A C 2.207 179.716 177.584 -0.126 0.000 1.175 121 A CA 1.653 53.288 52.037 -0.670 0.000 0.628 121 A CB -0.641 17.925 19.000 -0.723 0.000 0.814 121 A HN 0.273 nan 8.150 nan 0.000 0.444 122 V N -0.743 119.208 119.914 0.062 0.000 2.407 122 V HA -0.143 3.977 4.120 -0.001 0.000 0.245 122 V C 2.783 178.918 176.094 0.068 0.000 1.041 122 V CA 2.091 64.463 62.300 0.120 0.000 1.040 122 V CB -0.479 31.434 31.823 0.150 0.000 0.671 122 V HN 0.666 nan 8.190 nan 0.000 0.455 123 S N -0.001 115.730 115.700 0.053 0.000 2.368 123 S HA -0.221 4.248 4.470 -0.001 0.000 0.224 123 S C 1.716 176.352 174.600 0.058 0.000 1.029 123 S CA 1.857 60.088 58.200 0.052 0.000 0.988 123 S CB -0.394 62.836 63.200 0.050 0.000 0.838 123 S HN 0.633 nan 8.310 nan 0.000 0.462 124 D N 1.336 121.779 120.400 0.072 0.000 2.144 124 D HA -0.034 4.605 4.640 -0.001 0.000 0.200 124 D C 0.989 177.335 176.300 0.076 0.000 0.978 124 D CA 0.879 54.935 54.000 0.093 0.000 0.833 124 D CB -0.704 40.195 40.800 0.165 0.000 0.961 124 D HN 0.511 nan 8.370 nan 0.000 0.470 125 N N -0.631 118.108 118.700 0.065 0.000 2.725 125 N HA -0.186 4.553 4.740 -0.001 0.000 0.251 125 N C 0.683 176.226 175.510 0.055 0.000 1.031 125 N CA 0.763 53.846 53.050 0.056 0.000 0.720 125 N CB -0.992 37.526 38.487 0.053 0.000 0.930 125 N HN 0.208 nan 8.380 nan 0.000 0.543 126 V N -3.816 116.142 119.914 0.073 0.000 3.307 126 V HA 0.610 4.730 4.120 -0.001 0.000 0.244 126 V C 0.993 177.116 176.094 0.048 0.000 1.196 126 V CA 0.584 62.921 62.300 0.062 0.000 1.132 126 V CB 0.036 31.904 31.823 0.075 0.000 0.875 126 V HN 0.493 nan 8.190 nan 0.000 0.468 127 A N 1.086 123.945 122.820 0.064 0.000 2.362 127 A HA 0.541 4.860 4.320 -0.001 0.000 0.276 127 A C 1.073 178.649 177.584 -0.015 0.000 1.153 127 A CA 0.015 52.068 52.037 0.026 0.000 0.813 127 A CB 1.009 20.041 19.000 0.054 0.000 1.081 127 A HN 0.329 nan 8.150 nan 0.000 0.507 128 K N 1.597 121.984 120.400 -0.022 0.000 2.167 128 K HA 0.088 4.408 4.320 -0.001 0.000 0.203 128 K C -0.018 176.587 176.600 0.009 0.000 1.052 128 K CA 1.292 57.573 56.287 -0.010 0.000 0.956 128 K CB 0.079 32.553 32.500 -0.044 0.000 0.735 128 K HN 0.509 nan 8.250 nan 0.000 0.451 129 V N 1.412 121.310 119.914 -0.027 0.000 2.686 129 V HA 0.438 4.558 4.120 -0.001 0.000 0.306 129 V C -1.101 174.928 176.094 -0.109 0.000 1.065 129 V CA -1.027 61.270 62.300 -0.005 0.000 0.894 129 V CB 1.823 33.678 31.823 0.053 0.000 1.004 129 V HN -0.097 nan 8.190 nan 0.000 0.424 130 I N 3.503 123.949 120.570 -0.208 0.000 2.466 130 I HA 0.393 4.563 4.170 -0.001 0.000 0.289 130 I C -0.004 176.081 176.117 -0.054 0.000 1.026 130 I CA -0.261 60.891 61.300 -0.247 0.000 1.078 130 I CB 1.838 39.420 38.000 -0.698 0.000 1.249 130 I HN 0.635 nan 8.210 nan 0.000 0.429 131 N N 5.281 124.008 118.700 0.045 0.000 2.499 131 N HA 0.429 5.169 4.740 -0.001 0.000 0.281 131 N C -1.346 174.313 175.510 0.248 0.000 1.098 131 N CA -0.112 53.019 53.050 0.134 0.000 0.979 131 N CB 1.421 39.968 38.487 0.100 0.000 1.121 131 N HN 0.369 nan 8.380 nan 0.000 0.466 132 V N 2.695 122.779 119.914 0.283 0.000 2.380 132 V HA 0.149 4.268 4.120 -0.001 0.000 0.272 132 V C 0.032 176.300 176.094 0.290 0.000 1.011 132 V CA -0.652 61.862 62.300 0.357 0.000 0.826 132 V CB 0.876 32.953 31.823 0.423 0.000 1.040 132 V HN 0.621 nan 8.190 nan 0.000 0.441 133 S N 5.909 121.794 115.700 0.307 0.000 3.513 133 S HA 0.572 5.042 4.470 -0.001 0.000 0.209 133 S C -0.232 174.537 174.600 0.281 0.000 1.446 133 S CA -0.270 58.083 58.200 0.255 0.000 1.150 133 S CB -0.655 62.680 63.200 0.225 0.000 1.266 133 S HN 0.657 nan 8.310 nan 0.000 0.502 134 L N -2.654 118.750 121.223 0.302 0.000 2.720 134 L HA 1.079 5.418 4.340 -0.001 0.000 0.261 134 L C -0.371 176.715 176.870 0.359 0.000 1.046 134 L CA -0.764 54.278 54.840 0.337 0.000 0.886 134 L CB 0.857 43.154 42.059 0.397 0.000 1.493 134 L HN 0.134 nan 8.230 nan 0.000 0.407 135 G N -1.531 107.535 108.800 0.443 0.000 2.322 135 G HA2 0.557 4.516 3.960 -0.001 0.000 0.295 135 G HA3 0.557 4.516 3.960 -0.001 0.000 0.295 135 G C -2.498 172.817 174.900 0.691 0.000 1.369 135 G CA -0.037 45.370 45.100 0.512 0.000 0.821 135 G HN 1.763 nan 8.290 nan 0.000 0.536 136 W N -2.244 119.194 121.300 0.229 0.000 2.937 136 W HA 0.559 5.219 4.660 0.001 0.000 0.360 136 W C -0.114 176.532 176.519 0.212 0.000 1.215 136 W CA -1.161 56.301 57.345 0.196 0.000 1.183 136 W CB 0.607 30.180 29.460 0.189 0.000 1.458 136 W HN 1.012 nan 8.180 nan 0.000 0.574 137 c N 3.521 122.261 118.600 0.233 0.000 2.419 137 c HA -0.021 4.549 4.570 -0.001 0.000 0.398 137 c C 1.927 175.987 174.090 -0.049 0.000 1.498 137 c CA 1.170 57.559 56.329 0.100 0.000 1.494 137 c CB -0.888 41.722 42.510 0.167 0.000 2.485 137 c HN 0.896 nan 8.230 nan 0.000 0.608 138 E N 4.842 125.041 120.200 -0.001 0.000 2.204 138 E HA -0.105 4.244 4.350 -0.001 0.000 0.195 138 E C 1.896 178.521 176.600 0.042 0.000 0.990 138 E CA 1.406 57.804 56.400 -0.003 0.000 0.821 138 E CB -0.160 29.643 29.700 0.171 0.000 0.750 138 E HN 0.826 nan 8.360 nan 0.000 0.477 139 A N 1.520 124.433 122.820 0.154 0.000 1.969 139 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 139 A C 1.651 179.283 177.584 0.079 0.000 1.169 139 A CA 1.522 53.692 52.037 0.221 0.000 0.635 139 A CB -0.233 18.884 19.000 0.195 0.000 0.810 139 A HN 0.183 nan 8.150 nan 0.000 0.445 140 D N 0.235 120.691 120.400 0.093 0.000 2.103 140 D HA -0.001 4.638 4.640 -0.001 0.000 0.199 140 D C 2.263 178.655 176.300 0.154 0.000 0.978 140 D CA 1.464 55.563 54.000 0.165 0.000 0.829 140 D CB -0.487 40.514 40.800 0.335 0.000 0.981 140 D HN 0.388 nan 8.370 nan 0.000 0.464 141 A N 1.156 123.993 122.820 0.027 0.000 1.940 141 A HA -0.220 4.100 4.320 -0.001 0.000 0.219 141 A C 1.988 179.409 177.584 -0.272 0.000 1.176 141 A CA 1.524 53.503 52.037 -0.097 0.000 0.631 141 A CB -0.721 17.847 19.000 -0.719 0.000 0.814 141 A HN 0.243 nan 8.150 nan 0.000 0.446 142 N N 0.259 118.740 118.700 -0.364 0.000 2.142 142 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 142 N C 1.912 177.251 175.510 -0.285 0.000 1.023 142 N CA 1.294 54.051 53.050 -0.489 0.000 0.852 142 N CB -0.197 37.752 38.487 -0.897 0.000 0.998 142 N HN 0.366 nan 8.380 nan 0.000 0.424 143 A N 1.048 123.781 122.820 -0.145 0.000 1.972 143 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 143 A C 1.358 178.913 177.584 -0.049 0.000 1.169 143 A CA 1.881 53.875 52.037 -0.072 0.000 0.635 143 A CB -0.295 18.701 19.000 -0.006 0.000 0.810 143 A HN 0.648 nan 8.150 nan 0.000 0.446 144 D N -3.240 117.144 120.400 -0.027 0.000 2.395 144 D HA 0.323 4.962 4.640 -0.001 0.000 0.213 144 D C 1.050 177.337 176.300 -0.021 0.000 1.110 144 D CA 0.730 54.728 54.000 -0.003 0.000 0.835 144 D CB -0.378 40.448 40.800 0.043 0.000 0.965 144 D HN 0.701 nan 8.370 nan 0.000 0.505 145 G N -0.224 108.531 108.800 -0.074 0.000 2.176 145 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.253 145 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.253 145 G C 1.208 176.061 174.900 -0.078 0.000 0.979 145 G CA 0.684 45.730 45.100 -0.090 0.000 0.641 145 G HN 0.358 nan 8.290 nan 0.000 0.530 146 T N 0.468 115.003 114.554 -0.031 0.000 2.788 146 T HA -0.010 4.339 4.350 -0.001 0.000 0.268 146 T C 2.404 177.045 174.700 -0.098 0.000 1.044 146 T CA 1.399 63.533 62.100 0.056 0.000 1.139 146 T CB -0.073 68.971 68.868 0.294 0.000 0.867 146 T HN 0.424 nan 8.240 nan 0.000 0.454 147 L N 0.718 121.664 121.223 -0.460 0.000 1.989 147 L HA -0.209 4.130 4.340 -0.001 0.000 0.211 147 L C 2.825 179.416 176.870 -0.466 0.000 1.071 147 L CA 1.836 56.076 54.840 -0.999 0.000 0.749 147 L CB -0.388 40.934 42.059 -1.228 0.000 0.890 147 L HN 0.279 nan 8.230 nan 0.000 0.431 148 Q N -0.562 119.053 119.800 -0.309 0.000 2.084 148 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 148 Q C 2.110 178.062 176.000 -0.079 0.000 0.978 148 Q CA 1.898 57.600 55.803 -0.167 0.000 0.844 148 Q CB -0.201 28.451 28.738 -0.143 0.000 0.898 148 Q HN 0.654 nan 8.270 nan 0.000 0.426 149 A N 0.727 123.513 122.820 -0.058 0.000 1.902 149 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 149 A C 1.810 179.378 177.584 -0.025 0.000 1.181 149 A CA 1.685 53.710 52.037 -0.021 0.000 0.623 149 A CB -0.519 18.487 19.000 0.010 0.000 0.818 149 A HN 0.558 nan 8.150 nan 0.000 0.443 150 E N -0.748 119.473 120.200 0.034 0.000 2.152 150 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 150 E C 1.429 177.881 176.600 -0.246 0.000 0.983 150 E CA 0.769 57.112 56.400 -0.095 0.000 0.818 150 E CB -0.132 29.722 29.700 0.257 0.000 0.758 150 E HN 0.505 nan 8.360 nan 0.000 0.467 151 D N 0.860 121.351 120.400 0.152 0.000 2.144 151 D HA -0.113 4.526 4.640 -0.001 0.000 0.199 151 D C 1.837 178.155 176.300 0.030 0.000 0.984 151 D CA 0.895 55.045 54.000 0.249 0.000 0.834 151 D CB 0.102 41.074 40.800 0.287 0.000 0.955 151 D HN 0.030 nan 8.370 nan 0.000 0.465 152 R N -0.202 120.277 120.500 -0.035 0.000 2.091 152 R HA -0.092 4.247 4.340 -0.001 0.000 0.238 152 R C 2.511 178.752 176.300 -0.099 0.000 1.136 152 R CA 0.974 57.044 56.100 -0.050 0.000 0.959 152 R CB -0.249 30.025 30.300 -0.044 0.000 0.856 152 R HN 0.290 nan 8.270 nan 0.000 0.437 153 I N -0.214 120.225 120.570 -0.219 0.000 2.202 153 I HA -0.244 3.926 4.170 -0.001 0.000 0.242 153 I C 1.658 177.606 176.117 -0.282 0.000 1.091 153 I CA 1.190 62.323 61.300 -0.278 0.000 1.368 153 I CB -0.201 37.564 38.000 -0.392 0.000 1.058 153 I HN 0.014 nan 8.210 nan 0.000 0.410 154 F N 1.014 120.816 119.950 -0.247 0.000 2.171 154 F HA -0.148 4.378 4.527 -0.002 0.000 0.300 154 F C 2.594 178.273 175.800 -0.201 0.000 1.090 154 F CA 0.908 58.705 58.000 -0.338 0.000 1.293 154 F CB -1.402 37.344 39.000 -0.422 0.000 1.013 154 F HN 0.003 nan 8.300 nan 0.000 0.486 155 A N -0.242 122.592 122.820 0.024 0.000 1.902 155 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 155 A C 2.288 179.864 177.584 -0.014 0.000 1.181 155 A CA 2.310 54.342 52.037 -0.010 0.000 0.623 155 A CB -1.335 17.671 19.000 0.010 0.000 0.818 155 A HN 0.356 nan 8.150 nan 0.000 0.443 156 T N 0.311 114.863 114.554 -0.003 0.000 2.746 156 T HA -0.001 4.349 4.350 -0.001 0.000 0.267 156 T C 2.229 176.957 174.700 0.047 0.000 1.039 156 T CA 1.490 63.600 62.100 0.017 0.000 1.142 156 T CB -0.475 68.401 68.868 0.014 0.000 0.866 156 T HN 0.609 nan 8.240 nan 0.000 0.444 157 A N 1.730 124.602 122.820 0.087 0.000 1.865 157 A HA 0.042 4.361 4.320 -0.001 0.000 0.217 157 A C 2.682 180.323 177.584 0.096 0.000 1.191 157 A CA 2.068 54.214 52.037 0.181 0.000 0.623 157 A CB -1.276 17.982 19.000 0.430 0.000 0.826 157 A HN 0.517 nan 8.150 nan 0.000 0.444 158 A N -0.345 122.442 122.820 -0.055 0.000 1.902 158 A HA 0.141 4.460 4.320 -0.001 0.000 0.217 158 A C 2.491 180.068 177.584 -0.013 0.000 1.181 158 A CA 2.199 54.112 52.037 -0.208 0.000 0.623 158 A CB -1.014 17.608 19.000 -0.630 0.000 0.818 158 A HN 1.161 nan 8.150 nan 0.000 0.443 159 A N 0.088 122.910 122.820 0.003 0.000 1.972 159 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 159 A C 2.058 179.678 177.584 0.059 0.000 1.169 159 A CA 1.574 53.634 52.037 0.038 0.000 0.635 159 A CB -0.509 18.509 19.000 0.030 0.000 0.810 159 A HN 0.801 nan 8.150 nan 0.000 0.446 160 Q N -1.898 117.942 119.800 0.067 0.000 2.280 160 Q HA 0.388 4.727 4.340 -0.001 0.000 0.201 160 Q C 0.843 176.899 176.000 0.094 0.000 0.890 160 Q CA 0.604 56.451 55.803 0.073 0.000 0.947 160 Q CB -0.066 28.712 28.738 0.068 0.000 1.081 160 Q HN 0.904 nan 8.270 nan 0.000 0.502 161 G N 0.855 109.730 108.800 0.126 0.000 2.141 161 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.231 161 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.231 161 G C -0.304 174.713 174.900 0.195 0.000 0.984 161 G CA -0.043 45.154 45.100 0.161 0.000 0.660 161 G HN 0.421 nan 8.290 nan 0.000 0.525 162 Q N 0.449 120.365 119.800 0.195 0.000 2.259 162 Q HA 0.545 4.885 4.340 -0.001 0.000 0.249 162 Q C -0.326 175.872 176.000 0.330 0.000 0.914 162 Q CA 0.085 56.006 55.803 0.196 0.000 0.904 162 Q CB 1.164 29.980 28.738 0.131 0.000 1.213 162 Q HN 0.170 nan 8.270 nan 0.000 0.428 163 T N 3.020 117.763 114.554 0.315 0.000 2.770 163 T HA 0.355 4.704 4.350 -0.001 0.000 0.297 163 T C -0.773 174.067 174.700 0.232 0.000 0.997 163 T CA -0.338 62.015 62.100 0.422 0.000 0.949 163 T CB 0.012 69.148 68.868 0.446 0.000 0.941 163 T HN 0.238 nan 8.240 nan 0.000 0.457 164 F N 2.281 122.368 119.950 0.229 0.000 2.410 164 F HA 0.430 4.957 4.527 -0.001 0.000 0.348 164 F C 1.084 176.958 175.800 0.122 0.000 1.106 164 F CA -0.329 57.737 58.000 0.110 0.000 1.163 164 F CB 1.255 40.208 39.000 -0.079 0.000 1.129 164 F HN 0.374 nan 8.300 nan 0.000 0.516 165 S N 3.459 119.324 115.700 0.276 0.000 2.437 165 S HA 0.757 5.226 4.470 -0.001 0.000 0.305 165 S C -1.123 173.584 174.600 0.179 0.000 1.109 165 S CA -0.538 57.820 58.200 0.264 0.000 1.099 165 S CB 0.634 64.053 63.200 0.365 0.000 1.004 165 S HN 0.362 nan 8.310 nan 0.000 0.475 166 V N 4.537 124.507 119.914 0.094 0.000 2.531 166 V HA 0.418 4.538 4.120 -0.001 0.000 0.301 166 V C 0.102 176.230 176.094 0.055 0.000 1.034 166 V CA -0.926 61.402 62.300 0.046 0.000 0.865 166 V CB 1.813 33.567 31.823 -0.114 0.000 0.995 166 V HN 0.938 nan 8.190 nan 0.000 0.424 167 S N 2.536 118.295 115.700 0.099 0.000 2.546 167 S HA 0.003 4.472 4.470 -0.001 0.000 0.290 167 S C 1.467 176.120 174.600 0.088 0.000 1.290 167 S CA 0.386 58.649 58.200 0.105 0.000 1.069 167 S CB 0.898 64.183 63.200 0.142 0.000 0.846 167 S HN 1.103 nan 8.310 nan 0.000 0.495 168 S N 2.228 117.980 115.700 0.086 0.000 2.489 168 S HA 0.358 4.827 4.470 -0.001 0.000 0.228 168 S C 0.953 175.610 174.600 0.095 0.000 0.995 168 S CA 0.211 58.454 58.200 0.071 0.000 0.934 168 S CB -0.473 62.760 63.200 0.054 0.000 0.771 168 S HN 1.500 nan 8.310 nan 0.000 0.522 169 G N 0.062 108.951 108.800 0.147 0.000 2.406 169 G HA2 0.159 4.118 3.960 -0.001 0.000 0.680 169 G HA3 0.159 4.118 3.960 -0.001 0.000 0.680 169 G C -1.185 173.847 174.900 0.219 0.000 1.338 169 G CA -0.189 45.004 45.100 0.155 0.000 0.941 169 G HN 0.093 nan 8.290 nan 0.000 0.633 170 D N -0.174 120.335 120.400 0.182 0.000 2.479 170 D HA 0.302 4.941 4.640 -0.001 0.000 0.218 170 D C 1.235 177.427 176.300 -0.181 0.000 1.177 170 D CA 0.184 54.329 54.000 0.241 0.000 0.830 170 D CB 0.925 41.981 40.800 0.428 0.000 1.014 170 D HN 0.357 nan 8.370 nan 0.000 0.503 171 E N -0.047 120.039 120.200 -0.189 0.000 2.558 171 E HA 0.373 4.723 4.350 -0.001 0.000 0.205 171 E C 1.198 177.674 176.600 -0.208 0.000 1.006 171 E CA -0.107 56.139 56.400 -0.256 0.000 0.961 171 E CB 0.533 30.145 29.700 -0.148 0.000 1.044 171 E HN 0.155 nan 8.360 nan 0.000 0.465 172 G N 0.860 109.513 108.800 -0.246 0.000 2.614 172 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.303 172 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.303 172 G C 1.246 175.982 174.900 -0.273 0.000 1.270 172 G CA 0.964 45.908 45.100 -0.261 0.000 0.988 172 G HN 0.581 nan 8.290 nan 0.000 0.551 173 V N -2.859 116.762 119.914 -0.488 0.000 3.305 173 V HA 0.243 4.362 4.120 -0.001 0.000 0.269 173 V C 1.484 177.322 176.094 -0.426 0.000 1.157 173 V CA 2.002 63.974 62.300 -0.547 0.000 1.157 173 V CB -0.862 30.384 31.823 -0.961 0.000 0.772 173 V HN 0.632 nan 8.190 nan 0.000 0.498 174 Y N 0.506 120.777 120.300 -0.049 0.000 2.813 174 Y HA 0.441 4.990 4.550 -0.001 0.000 0.378 174 Y C 1.832 177.712 175.900 -0.034 0.000 1.023 174 Y CA -0.286 57.797 58.100 -0.028 0.000 1.567 174 Y CB 0.400 38.829 38.460 -0.051 0.000 1.492 174 Y HN 0.221 nan 8.280 nan 0.000 0.533 175 E N 0.156 120.403 120.200 0.077 0.000 2.106 175 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 175 E C 1.247 177.906 176.600 0.098 0.000 0.984 175 E CA 1.344 57.783 56.400 0.066 0.000 0.806 175 E CB -0.126 29.602 29.700 0.048 0.000 0.750 175 E HN 0.527 nan 8.360 nan 0.000 0.458 176 c N 0.771 119.432 118.600 0.101 0.000 2.697 176 c HA 0.298 4.867 4.570 -0.001 0.000 0.267 176 c C 0.938 175.084 174.090 0.095 0.000 1.278 176 c CA -0.447 55.942 56.329 0.100 0.000 1.708 176 c CB -1.606 40.951 42.510 0.077 0.000 1.860 176 c HN 0.280 nan 8.230 nan 0.000 0.589 177 N N 2.610 121.374 118.700 0.108 0.000 3.083 177 N HA 0.093 4.833 4.740 -0.001 0.000 0.260 177 N C 0.432 176.015 175.510 0.122 0.000 1.163 177 N CA 0.289 53.390 53.050 0.085 0.000 1.060 177 N CB -0.607 37.912 38.487 0.054 0.000 1.345 177 N HN 0.238 nan 8.380 nan 0.000 0.515 178 N N 2.465 121.224 118.700 0.098 0.000 2.708 178 N HA -0.290 4.450 4.740 -0.001 0.000 0.249 178 N C -1.005 174.639 175.510 0.224 0.000 1.097 178 N CA 0.839 53.961 53.050 0.120 0.000 0.710 178 N CB -0.861 37.629 38.487 0.006 0.000 1.032 178 N HN 0.774 nan 8.380 nan 0.000 0.551 179 R N -1.603 118.984 120.500 0.145 0.000 3.055 179 R HA -0.126 4.213 4.340 -0.001 0.000 0.265 179 R C 0.865 177.141 176.300 -0.040 0.000 0.947 179 R CA 1.352 57.493 56.100 0.069 0.000 0.652 179 R CB -1.782 28.559 30.300 0.069 0.000 1.367 179 R HN 1.003 nan 8.270 nan 0.000 0.441 180 G N -0.535 108.246 108.800 -0.032 0.000 2.176 180 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.232 180 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.232 180 G C -0.260 174.452 174.900 -0.313 0.000 0.986 180 G CA 0.149 45.131 45.100 -0.196 0.000 0.643 180 G HN 0.413 nan 8.290 nan 0.000 0.522 181 Y N 1.306 121.515 120.300 -0.152 0.000 2.377 181 Y HA 0.435 4.986 4.550 0.000 0.000 0.330 181 Y C -1.617 174.016 175.900 -0.445 0.000 1.108 181 Y CA -1.837 56.123 58.100 -0.233 0.000 1.308 181 Y CB 0.635 38.989 38.460 -0.176 0.000 1.216 181 Y HN -0.015 nan 8.280 nan 0.000 0.518 182 P HA -0.096 nan 4.420 nan 0.000 0.263 182 P C -0.167 176.685 177.300 -0.745 0.000 1.175 182 P CA 0.679 63.277 63.100 -0.837 0.000 0.761 182 P CB 0.491 32.000 31.700 -0.317 0.000 0.794 183 D N 2.097 121.821 120.400 -1.127 0.000 2.865 183 D HA 0.248 4.888 4.640 -0.001 0.000 0.347 183 D C 1.029 177.109 176.300 -0.367 0.000 1.498 183 D CA 0.438 54.122 54.000 -0.527 0.000 0.787 183 D CB -0.147 40.472 40.800 -0.302 0.000 1.190 183 D HN 0.475 nan 8.370 nan 0.000 0.445 184 G N 1.005 109.499 108.800 -0.510 0.000 2.583 184 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.292 184 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.292 184 G C 1.002 175.379 174.900 -0.870 0.000 1.203 184 G CA 0.721 45.170 45.100 -1.086 0.000 0.987 184 G HN 0.769 nan 8.290 nan 0.000 0.554 185 S N -0.633 114.649 115.700 -0.696 0.000 2.605 185 S HA 0.385 4.854 4.470 -0.001 0.000 0.217 185 S C 0.796 174.846 174.600 -0.917 0.000 0.958 185 S CA 1.195 59.039 58.200 -0.593 0.000 0.919 185 S CB 0.142 63.179 63.200 -0.272 0.000 0.780 185 S HN 0.952 nan 8.310 nan 0.000 0.507 186 T N 3.261 117.553 114.554 -0.437 0.000 2.727 186 T HA 0.348 4.698 4.350 -0.001 0.000 0.295 186 T C -0.846 173.829 174.700 -0.041 0.000 0.915 186 T CA -0.065 61.875 62.100 -0.267 0.000 1.066 186 T CB -0.243 68.562 68.868 -0.104 0.000 0.891 186 T HN 0.388 nan 8.240 nan 0.000 0.516 187 Y N 1.481 121.731 120.300 -0.083 0.000 2.468 187 Y HA 0.618 5.167 4.550 -0.002 0.000 0.342 187 Y C 0.805 176.610 175.900 -0.157 0.000 1.021 187 Y CA -1.234 56.766 58.100 -0.166 0.000 1.079 187 Y CB 2.001 40.309 38.460 -0.253 0.000 1.226 187 Y HN 0.702 nan 8.280 nan 0.000 0.460 188 S N 0.674 116.386 115.700 0.020 0.000 2.656 188 S HA 0.833 5.302 4.470 -0.001 0.000 0.273 188 S C -1.142 173.426 174.600 -0.054 0.000 1.168 188 S CA -0.838 57.334 58.200 -0.047 0.000 0.817 188 S CB 1.533 64.736 63.200 0.005 0.000 1.146 188 S HN 0.797 nan 8.310 nan 0.000 0.475 189 V N -1.966 117.921 119.914 -0.045 0.000 3.160 189 V HA 0.918 5.038 4.120 -0.001 0.000 0.310 189 V C -0.150 175.965 176.094 0.035 0.000 1.181 189 V CA -0.711 61.583 62.300 -0.011 0.000 1.047 189 V CB 1.345 33.157 31.823 -0.018 0.000 1.068 189 V HN 1.093 nan 8.190 nan 0.000 0.441 190 S N 1.873 117.602 115.700 0.048 0.000 2.554 190 S HA 0.447 4.916 4.470 -0.001 0.000 0.278 190 S C -0.732 173.908 174.600 0.066 0.000 1.242 190 S CA -0.591 57.646 58.200 0.061 0.000 1.051 190 S CB 0.685 63.928 63.200 0.072 0.000 0.986 190 S HN 0.930 nan 8.310 nan 0.000 0.502 191 W N 6.283 127.448 121.300 -0.224 0.000 2.438 191 W HA 0.409 5.068 4.660 -0.002 0.000 0.324 191 W C -2.422 173.944 176.519 -0.255 0.000 1.119 191 W CA -2.641 54.517 57.345 -0.312 0.000 1.221 191 W CB 1.976 31.097 29.460 -0.566 0.000 1.253 191 W HN 0.565 nan 8.180 nan 0.000 0.555 192 P HA 0.056 nan 4.420 nan 0.000 0.257 192 P C 0.876 177.612 177.300 -0.940 0.000 1.325 192 P CA 0.470 62.534 63.100 -1.727 0.000 0.850 192 P CB 0.208 30.966 31.700 -1.570 0.000 1.324 193 A N 1.481 124.051 122.820 -0.416 0.000 1.978 193 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 193 A C 2.256 179.754 177.584 -0.143 0.000 1.170 193 A CA 2.121 54.026 52.037 -0.220 0.000 0.636 193 A CB -1.369 17.590 19.000 -0.068 0.000 0.810 193 A HN 0.394 nan 8.150 nan 0.000 0.448 194 S N -0.538 115.127 115.700 -0.058 0.000 2.555 194 S HA 0.073 4.542 4.470 -0.001 0.000 0.230 194 S C 0.993 175.670 174.600 0.128 0.000 0.978 194 S CA 0.553 58.815 58.200 0.104 0.000 0.934 194 S CB -0.684 62.652 63.200 0.227 0.000 0.766 194 S HN 0.470 nan 8.310 nan 0.000 0.533 195 S N 3.403 119.059 115.700 -0.073 0.000 2.549 195 S HA 0.205 4.674 4.470 -0.001 0.000 0.286 195 S C -1.209 173.422 174.600 0.051 0.000 1.314 195 S CA -1.228 56.980 58.200 0.012 0.000 1.062 195 S CB 0.866 63.865 63.200 -0.334 0.000 0.865 195 S HN 0.268 nan 8.310 nan 0.000 0.498 196 P HA 0.028 nan 4.420 nan 0.000 0.237 196 P C 0.126 177.600 177.300 0.290 0.000 1.178 196 P CA 0.527 63.752 63.100 0.208 0.000 0.766 196 P CB 0.032 31.801 31.700 0.115 0.000 0.876 197 N N 0.273 119.019 118.700 0.077 0.000 2.268 197 N HA 0.082 4.822 4.740 -0.001 0.000 0.204 197 N C 0.611 175.969 175.510 -0.254 0.000 1.124 197 N CA 0.208 53.147 53.050 -0.185 0.000 0.838 197 N CB 0.976 39.399 38.487 -0.106 0.000 0.994 197 N HN 0.200 nan 8.380 nan 0.000 0.489 198 V N -2.456 117.488 119.914 0.051 0.000 3.102 198 V HA 0.562 4.681 4.120 -0.001 0.000 0.312 198 V C -0.409 175.888 176.094 0.338 0.000 1.135 198 V CA -1.094 61.279 62.300 0.122 0.000 1.022 198 V CB 2.347 33.965 31.823 -0.342 0.000 1.056 198 V HN -0.242 nan 8.190 nan 0.000 0.436 199 I N 2.690 123.415 120.570 0.258 0.000 2.312 199 I HA 0.601 4.770 4.170 -0.001 0.000 0.291 199 I C 0.780 176.909 176.117 0.021 0.000 1.031 199 I CA -0.133 61.221 61.300 0.092 0.000 1.293 199 I CB 0.770 38.758 38.000 -0.020 0.000 1.403 199 I HN 0.994 nan 8.210 nan 0.000 0.484 200 A N 7.246 130.075 122.820 0.015 0.000 2.328 200 A HA 0.611 4.930 4.320 -0.001 0.000 0.284 200 A C -0.263 177.291 177.584 -0.051 0.000 1.160 200 A CA -0.380 51.653 52.037 -0.006 0.000 0.818 200 A CB 0.615 19.635 19.000 0.032 0.000 1.087 200 A HN 0.465 nan 8.150 nan 0.000 0.504 201 V N 3.290 123.186 119.914 -0.031 0.000 2.407 201 V HA 0.587 4.706 4.120 -0.001 0.000 0.291 201 V C 0.944 177.043 176.094 0.007 0.000 1.018 201 V CA -0.020 62.256 62.300 -0.040 0.000 0.842 201 V CB 1.136 32.972 31.823 0.021 0.000 0.996 201 V HN 1.153 nan 8.190 nan 0.000 0.426 202 G N 2.979 111.761 108.800 -0.031 0.000 2.532 202 G HA2 0.710 4.669 3.960 -0.001 0.000 0.291 202 G HA3 0.710 4.669 3.960 -0.001 0.000 0.291 202 G C -0.045 174.885 174.900 0.050 0.000 1.349 202 G CA -0.243 44.866 45.100 0.015 0.000 1.038 202 G HN 1.022 nan 8.290 nan 0.000 0.518 203 G N -1.225 107.654 108.800 0.132 0.000 2.542 203 G HA2 0.616 4.575 3.960 -0.001 0.000 0.311 203 G HA3 0.616 4.575 3.960 -0.001 0.000 0.311 203 G C -0.370 174.653 174.900 0.206 0.000 1.298 203 G CA 0.133 45.341 45.100 0.181 0.000 0.973 203 G HN 0.931 nan 8.290 nan 0.000 0.487 204 T N -1.854 112.782 114.554 0.137 0.000 2.942 204 T HA 0.710 5.059 4.350 -0.001 0.000 0.289 204 T C -0.155 174.628 174.700 0.138 0.000 1.044 204 T CA -0.653 61.537 62.100 0.150 0.000 1.023 204 T CB 1.903 70.838 68.868 0.112 0.000 1.123 204 T HN 0.340 nan 8.240 nan 0.000 0.512 205 T N 2.637 117.281 114.554 0.151 0.000 2.733 205 T HA 0.490 4.839 4.350 -0.001 0.000 0.294 205 T C -0.526 174.136 174.700 -0.063 0.000 0.956 205 T CA -0.548 61.579 62.100 0.045 0.000 0.987 205 T CB 0.462 69.407 68.868 0.129 0.000 0.920 205 T HN 0.605 nan 8.240 nan 0.000 0.470 206 L N 5.031 126.137 121.223 -0.196 0.000 2.272 206 L HA 0.544 4.883 4.340 -0.001 0.000 0.289 206 L C -1.531 175.105 176.870 -0.390 0.000 1.032 206 L CA -0.642 54.086 54.840 -0.188 0.000 0.810 206 L CB 0.273 42.287 42.059 -0.075 0.000 1.205 206 L HN 0.544 nan 8.230 nan 0.000 0.422 207 Y N 2.657 122.850 120.300 -0.178 0.000 2.360 207 Y HA 0.682 5.231 4.550 -0.001 0.000 0.337 207 Y C 0.629 176.389 175.900 -0.234 0.000 1.039 207 Y CA -0.487 57.524 58.100 -0.148 0.000 1.109 207 Y CB 1.978 40.354 38.460 -0.139 0.000 1.201 207 Y HN 0.696 nan 8.280 nan 0.000 0.458 208 T N -1.917 112.645 114.554 0.013 0.000 2.924 208 T HA 0.563 4.912 4.350 -0.001 0.000 0.291 208 T C 0.043 174.750 174.700 0.012 0.000 1.045 208 T CA -1.062 61.019 62.100 -0.033 0.000 1.015 208 T CB 1.434 70.324 68.868 0.036 0.000 1.103 208 T HN 0.624 nan 8.240 nan 0.000 0.496 209 T N -0.964 113.589 114.554 -0.003 0.000 2.788 209 T HA 0.274 4.623 4.350 -0.001 0.000 0.287 209 T C 1.738 176.448 174.700 0.018 0.000 1.007 209 T CA -0.040 62.066 62.100 0.010 0.000 1.005 209 T CB 0.575 69.449 68.868 0.010 0.000 1.012 209 T HN 0.930 nan 8.240 nan 0.000 0.530 210 S N 0.212 115.920 115.700 0.014 0.000 2.442 210 S HA -0.014 4.455 4.470 -0.001 0.000 0.236 210 S C 2.022 176.628 174.600 0.010 0.000 1.007 210 S CA 0.415 58.621 58.200 0.011 0.000 0.965 210 S CB -0.926 62.278 63.200 0.006 0.000 0.773 210 S HN 1.049 nan 8.310 nan 0.000 0.504 211 A N 0.560 123.388 122.820 0.012 0.000 2.238 211 A HA 0.575 4.894 4.320 -0.001 0.000 0.208 211 A C 1.694 179.288 177.584 0.016 0.000 1.177 211 A CA 0.455 52.499 52.037 0.013 0.000 0.804 211 A CB -1.138 17.871 19.000 0.014 0.000 0.823 211 A HN 1.525 nan 8.150 nan 0.000 0.482 212 G N -2.105 106.707 108.800 0.021 0.000 2.157 212 G HA2 0.085 4.045 3.960 -0.001 0.000 0.248 212 G HA3 0.085 4.045 3.960 -0.001 0.000 0.248 212 G C 0.450 175.357 174.900 0.012 0.000 0.979 212 G CA 0.296 45.411 45.100 0.026 0.000 0.650 212 G HN 1.536 nan 8.290 nan 0.000 0.529 213 A N -0.640 122.190 122.820 0.017 0.000 2.287 213 A HA 0.651 4.971 4.320 -0.001 0.000 0.273 213 A C 0.265 177.859 177.584 0.017 0.000 1.091 213 A CA -0.266 51.791 52.037 0.032 0.000 0.817 213 A CB 0.366 19.396 19.000 0.051 0.000 1.069 213 A HN 1.361 nan 8.150 nan 0.000 0.492 214 Y N 1.258 121.500 120.300 -0.097 0.000 2.805 214 Y HA 0.112 4.661 4.550 -0.001 0.000 0.331 214 Y C 1.472 177.318 175.900 -0.089 0.000 1.241 214 Y CA 1.631 59.639 58.100 -0.155 0.000 1.546 214 Y CB 0.721 39.051 38.460 -0.215 0.000 1.248 214 Y HN 0.690 nan 8.280 nan 0.000 0.559 215 S N 3.420 118.810 115.700 -0.517 0.000 2.877 215 S HA 0.200 4.669 4.470 -0.001 0.000 0.230 215 S C -0.287 174.077 174.600 -0.394 0.000 0.999 215 S CA 0.452 58.489 58.200 -0.273 0.000 0.866 215 S CB -0.082 63.037 63.200 -0.134 0.000 0.819 215 S HN 0.916 nan 8.310 nan 0.000 0.607 216 N N 0.134 118.475 118.700 -0.599 0.000 3.185 216 N HA 0.285 5.025 4.740 -0.001 0.000 0.238 216 N C -2.052 173.333 175.510 -0.209 0.000 1.451 216 N CA -0.564 52.285 53.050 -0.334 0.000 0.888 216 N CB 1.254 39.678 38.487 -0.105 0.000 1.413 216 N HN 0.258 nan 8.380 nan 0.000 0.511 217 E N 0.068 120.289 120.200 0.034 0.000 2.272 217 E HA 0.490 4.839 4.350 -0.001 0.000 0.269 217 E C -0.721 175.972 176.600 0.155 0.000 0.877 217 E CA -0.741 55.742 56.400 0.138 0.000 0.755 217 E CB 2.317 32.121 29.700 0.173 0.000 1.192 217 E HN 0.721 nan 8.360 nan 0.000 0.422 218 T N -2.055 112.621 114.554 0.203 0.000 2.919 218 T HA 0.500 4.849 4.350 -0.001 0.000 0.282 218 T C 0.193 174.978 174.700 0.142 0.000 1.020 218 T CA -0.783 61.409 62.100 0.153 0.000 0.994 218 T CB 0.822 69.796 68.868 0.178 0.000 1.180 218 T HN 0.140 nan 8.240 nan 0.000 0.566 219 V N 1.219 121.197 119.914 0.106 0.000 2.763 219 V HA 0.078 4.198 4.120 -0.001 0.000 0.306 219 V C 0.138 176.351 176.094 0.198 0.000 1.059 219 V CA -0.409 61.956 62.300 0.107 0.000 1.138 219 V CB -0.083 31.768 31.823 0.046 0.000 0.940 219 V HN 0.850 nan 8.190 nan 0.000 0.489 220 W N 7.082 128.401 121.300 0.033 0.000 2.529 220 W HA 0.313 4.972 4.660 -0.002 0.000 0.319 220 W C 0.116 176.674 176.519 0.066 0.000 1.362 220 W CA -0.523 56.854 57.345 0.053 0.000 1.348 220 W CB -0.217 29.276 29.460 0.056 0.000 1.403 220 W HN 0.620 nan 8.180 nan 0.000 0.519 221 N N 5.115 123.763 118.700 -0.087 0.000 2.629 221 N HA 0.055 4.794 4.740 -0.001 0.000 0.277 221 N C -0.714 174.762 175.510 -0.058 0.000 1.188 221 N CA -0.229 52.665 53.050 -0.261 0.000 0.835 221 N CB 0.974 39.400 38.487 -0.103 0.000 1.420 221 N HN 0.640 nan 8.380 nan 0.000 0.542 222 E N 1.510 121.672 120.200 -0.063 0.000 2.451 222 E HA 0.277 4.627 4.350 -0.001 0.000 0.194 222 E C 0.976 177.648 176.600 0.121 0.000 1.027 222 E CA -0.070 56.410 56.400 0.133 0.000 0.914 222 E CB 0.198 30.070 29.700 0.286 0.000 1.054 222 E HN 0.866 nan 8.360 nan 0.000 0.461 223 G N 1.296 110.147 108.800 0.085 0.000 2.601 223 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.252 223 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.252 223 G C -0.227 174.723 174.900 0.084 0.000 1.294 223 G CA -0.588 44.586 45.100 0.122 0.000 0.912 223 G HN 0.172 nan 8.290 nan 0.000 0.574 224 L N 1.821 123.055 121.223 0.018 0.000 2.350 224 L HA 0.451 4.790 4.340 -0.001 0.000 0.275 224 L C 0.814 177.733 176.870 0.083 0.000 1.099 224 L CA -0.612 54.201 54.840 -0.045 0.000 0.808 224 L CB 1.070 43.002 42.059 -0.212 0.000 1.149 224 L HN 0.893 nan 8.230 nan 0.000 0.442 225 D N 0.393 120.892 120.400 0.166 0.000 2.440 225 D HA 0.029 4.669 4.640 -0.001 0.000 0.269 225 D C 1.083 177.430 176.300 0.079 0.000 1.249 225 D CA -0.256 53.835 54.000 0.152 0.000 1.055 225 D CB 0.426 41.395 40.800 0.282 0.000 1.104 225 D HN 0.488 nan 8.370 nan 0.000 0.561 226 S N -1.260 114.483 115.700 0.073 0.000 2.481 226 S HA -0.112 4.357 4.470 -0.001 0.000 0.231 226 S C 1.020 175.660 174.600 0.068 0.000 0.996 226 S CA 0.220 58.454 58.200 0.057 0.000 0.942 226 S CB -0.521 62.706 63.200 0.046 0.000 0.768 226 S HN 0.435 nan 8.310 nan 0.000 0.520 227 N N 1.388 120.142 118.700 0.089 0.000 2.398 227 N HA 0.171 4.910 4.740 -0.001 0.000 0.188 227 N C 1.269 176.856 175.510 0.129 0.000 1.122 227 N CA 0.828 53.951 53.050 0.122 0.000 0.866 227 N CB 0.333 38.920 38.487 0.166 0.000 0.970 227 N HN 0.697 nan 8.380 nan 0.000 0.462 228 G N 0.861 109.672 108.800 0.019 0.000 2.157 228 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.239 228 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.239 228 G C 0.108 174.795 174.900 -0.354 0.000 0.982 228 G CA -0.072 44.990 45.100 -0.062 0.000 0.650 228 G HN 0.358 nan 8.290 nan 0.000 0.527 229 K N 0.500 120.603 120.400 -0.495 0.000 2.205 229 K HA 0.584 4.903 4.320 -0.001 0.000 0.279 229 K C 0.183 176.480 176.600 -0.505 0.000 1.027 229 K CA -0.891 54.923 56.287 -0.788 0.000 0.932 229 K CB 0.868 32.924 32.500 -0.739 0.000 1.032 229 K HN 0.196 nan 8.250 nan 0.000 0.466 230 L N 5.046 125.959 121.223 -0.517 0.000 2.380 230 L HA 0.222 4.561 4.340 -0.001 0.000 0.273 230 L C -1.409 175.112 176.870 -0.583 0.000 1.138 230 L CA 0.402 55.025 54.840 -0.362 0.000 0.832 230 L CB 0.224 42.169 42.059 -0.191 0.000 1.124 230 L HN 0.566 nan 8.230 nan 0.000 0.454 231 W N 6.172 127.330 121.300 -0.236 0.000 2.338 231 W HA 0.742 5.401 4.660 -0.002 0.000 0.315 231 W C -0.237 175.740 176.519 -0.902 0.000 1.005 231 W CA -0.142 57.006 57.345 -0.329 0.000 1.380 231 W CB 1.275 30.717 29.460 -0.030 0.000 1.235 231 W HN 0.826 nan 8.180 nan 0.000 0.409 232 A N 1.293 123.455 122.820 -1.097 0.000 2.601 232 A HA 0.626 4.945 4.320 -0.001 0.000 0.291 232 A C -0.643 176.422 177.584 -0.865 0.000 1.075 232 A CA -0.781 50.485 52.037 -1.285 0.000 0.671 232 A CB 1.208 19.866 19.000 -0.571 0.000 1.277 232 A HN 0.118 nan 8.150 nan 0.000 0.417 233 T N 0.680 115.023 114.554 -0.352 0.000 2.888 233 T HA 0.450 4.799 4.350 -0.001 0.000 0.301 233 T C 0.840 175.531 174.700 -0.014 0.000 1.001 233 T CA 0.790 62.954 62.100 0.107 0.000 1.147 233 T CB -0.268 68.725 68.868 0.210 0.000 0.931 233 T HN 1.609 nan 8.240 nan 0.000 0.541 234 G N 2.633 111.458 108.800 0.042 0.000 2.441 234 G HA2 0.537 4.497 3.960 -0.001 0.000 0.243 234 G HA3 0.537 4.497 3.960 -0.001 0.000 0.243 234 G C 0.185 175.083 174.900 -0.004 0.000 1.281 234 G CA -0.072 45.028 45.100 -0.001 0.000 0.854 234 G HN 1.102 nan 8.290 nan 0.000 0.560 235 G N -0.762 108.027 108.800 -0.019 0.000 2.556 235 G HA2 0.795 4.754 3.960 -0.001 0.000 0.294 235 G HA3 0.795 4.754 3.960 -0.001 0.000 0.294 235 G C -0.221 174.675 174.900 -0.008 0.000 1.516 235 G CA 0.386 45.483 45.100 -0.005 0.000 0.824 235 G HN 1.941 nan 8.290 nan 0.000 0.535 236 G N -0.774 108.046 108.800 0.033 0.000 2.439 236 G HA2 0.628 4.588 3.960 -0.001 0.000 0.186 236 G HA3 0.628 4.588 3.960 -0.001 0.000 0.186 236 G C -1.341 173.645 174.900 0.144 0.000 1.260 236 G CA 0.456 45.451 45.100 -0.175 0.000 1.020 236 G HN 2.138 nan 8.290 nan 0.000 0.470 237 Y N -0.773 119.535 120.300 0.014 0.000 2.553 237 Y HA 0.855 5.405 4.550 -0.000 0.000 0.347 237 Y C 0.198 176.120 175.900 0.037 0.000 1.019 237 Y CA -0.758 57.390 58.100 0.080 0.000 1.032 237 Y CB 1.537 40.046 38.460 0.082 0.000 1.284 237 Y HN 0.841 nan 8.280 nan 0.000 0.466 238 S N 0.513 116.301 115.700 0.146 0.000 2.562 238 S HA 0.172 4.642 4.470 -0.001 0.000 0.281 238 S C 0.969 175.593 174.600 0.041 0.000 1.333 238 S CA -0.080 58.157 58.200 0.061 0.000 1.052 238 S CB 0.662 63.947 63.200 0.141 0.000 0.884 238 S HN 1.153 nan 8.310 nan 0.000 0.506 239 V N 3.453 123.243 119.914 -0.207 0.000 3.306 239 V HA 0.157 4.277 4.120 -0.001 0.000 0.264 239 V C 0.922 176.789 176.094 -0.378 0.000 1.149 239 V CA 0.896 63.013 62.300 -0.305 0.000 1.143 239 V CB -1.448 30.057 31.823 -0.530 0.000 0.767 239 V HN 0.938 nan 8.190 nan 0.000 0.476 240 Y N -0.151 120.174 120.300 0.042 0.000 2.594 240 Y HA 0.410 4.959 4.550 -0.002 0.000 0.283 240 Y C 1.428 177.339 175.900 0.019 0.000 1.140 240 Y CA -0.426 57.680 58.100 0.009 0.000 1.261 240 Y CB 0.139 38.576 38.460 -0.038 0.000 1.358 240 Y HN 0.107 nan 8.280 nan 0.000 0.513 241 E N 1.860 122.180 120.200 0.201 0.000 2.344 241 E HA 0.120 4.470 4.350 -0.001 0.000 0.270 241 E C -0.274 176.362 176.600 0.061 0.000 1.021 241 E CA -0.003 56.475 56.400 0.130 0.000 0.887 241 E CB 1.277 31.072 29.700 0.158 0.000 0.997 241 E HN 0.111 nan 8.360 nan 0.000 0.429 242 S N 2.127 117.836 115.700 0.016 0.000 2.593 242 S HA 0.030 4.499 4.470 -0.001 0.000 0.269 242 S C 0.511 175.050 174.600 -0.102 0.000 1.334 242 S CA -0.357 57.819 58.200 -0.040 0.000 1.015 242 S CB 0.711 63.879 63.200 -0.054 0.000 0.912 242 S HN 0.345 nan 8.310 nan 0.000 0.541 243 K N 3.027 123.335 120.400 -0.154 0.000 2.383 243 K HA 0.140 4.459 4.320 -0.001 0.000 0.286 243 K C -2.265 174.106 176.600 -0.381 0.000 1.051 243 K CA -1.443 54.690 56.287 -0.258 0.000 0.974 243 K CB 0.186 32.533 32.500 -0.255 0.000 0.968 243 K HN 0.288 nan 8.250 nan 0.000 0.475 244 P HA -0.007 nan 4.420 nan 0.000 0.274 244 P C 0.198 176.918 177.300 -0.967 0.000 1.231 244 P CA -0.283 62.247 63.100 -0.950 0.000 0.790 244 P CB 1.383 32.082 31.700 -1.669 0.000 0.951 245 S N 1.158 116.461 115.700 -0.661 0.000 2.423 245 S HA -0.170 4.299 4.470 -0.001 0.000 0.231 245 S C 1.628 176.073 174.600 -0.257 0.000 1.014 245 S CA 0.682 58.678 58.200 -0.338 0.000 0.965 245 S CB -1.383 61.735 63.200 -0.137 0.000 0.785 245 S HN 0.715 nan 8.310 nan 0.000 0.495 246 W N 1.833 123.057 121.300 -0.125 0.000 2.421 246 W HA 0.140 4.799 4.660 -0.001 0.000 0.270 246 W C 1.742 178.121 176.519 -0.234 0.000 1.233 246 W CA 0.626 57.892 57.345 -0.132 0.000 1.226 246 W CB -0.746 28.644 29.460 -0.116 0.000 1.121 246 W HN 0.252 nan 8.180 nan 0.000 0.579 247 Q N 1.210 120.676 119.800 -0.558 0.000 2.444 247 Q HA -0.075 4.264 4.340 -0.001 0.000 0.206 247 Q C 2.242 178.073 176.000 -0.282 0.000 0.948 247 Q CA 1.141 56.634 55.803 -0.516 0.000 0.946 247 Q CB -0.187 28.132 28.738 -0.698 0.000 1.027 247 Q HN 0.542 nan 8.270 nan 0.000 0.513 248 S N -0.333 115.246 115.700 -0.202 0.000 2.469 248 S HA -0.105 4.365 4.470 -0.001 0.000 0.238 248 S C 1.836 176.399 174.600 -0.061 0.000 0.998 248 S CA 0.784 58.904 58.200 -0.134 0.000 0.957 248 S CB -0.291 62.846 63.200 -0.105 0.000 0.764 248 S HN 0.254 nan 8.310 nan 0.000 0.514 249 V N 1.658 121.586 119.914 0.023 0.000 2.913 249 V HA 0.072 4.191 4.120 -0.001 0.000 0.260 249 V C 0.701 176.827 176.094 0.054 0.000 1.098 249 V CA 0.886 63.244 62.300 0.097 0.000 1.121 249 V CB -0.301 31.663 31.823 0.234 0.000 0.714 249 V HN 0.520 nan 8.190 nan 0.000 0.487 250 V N 1.912 121.777 119.914 -0.082 0.000 2.276 250 V HA 0.230 4.349 4.120 -0.001 0.000 0.249 250 V C 0.603 176.586 176.094 -0.184 0.000 1.160 250 V CA 0.361 62.525 62.300 -0.228 0.000 1.042 250 V CB 0.110 31.559 31.823 -0.624 0.000 1.224 250 V HN 0.413 nan 8.190 nan 0.000 0.496 251 S N 3.641 119.287 115.700 -0.091 0.000 2.603 251 S HA 0.535 5.004 4.470 -0.001 0.000 0.268 251 S C 1.260 175.817 174.600 -0.072 0.000 1.317 251 S CA 0.611 58.767 58.200 -0.073 0.000 1.012 251 S CB 0.908 64.088 63.200 -0.032 0.000 0.926 251 S HN 1.734 nan 8.310 nan 0.000 0.539 252 G N 1.766 110.529 108.800 -0.062 0.000 2.137 252 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.237 252 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.237 252 G C 0.077 174.954 174.900 -0.039 0.000 1.002 252 G CA 0.355 45.433 45.100 -0.037 0.000 0.702 252 G HN 1.340 nan 8.290 nan 0.000 0.515 253 T N -1.479 113.022 114.554 -0.089 0.000 2.932 253 T HA 0.816 5.165 4.350 -0.001 0.000 0.289 253 T C -1.921 172.688 174.700 -0.152 0.000 1.039 253 T CA -1.227 60.814 62.100 -0.098 0.000 1.024 253 T CB 3.052 71.811 68.868 -0.181 0.000 1.090 253 T HN 0.162 nan 8.240 nan 0.000 0.496 254 P HA 0.295 nan 4.420 nan 0.000 0.275 254 P C 0.661 177.835 177.300 -0.209 0.000 1.266 254 P CA -0.371 62.575 63.100 -0.257 0.000 0.793 254 P CB 0.139 31.562 31.700 -0.461 0.000 1.074 255 G N 0.985 109.686 108.800 -0.165 0.000 3.392 255 G HA2 0.080 4.039 3.960 -0.001 0.000 0.247 255 G HA3 0.080 4.039 3.960 -0.001 0.000 0.247 255 G C 0.359 175.190 174.900 -0.114 0.000 1.161 255 G CA -0.233 44.786 45.100 -0.135 0.000 1.739 255 G HN 0.229 nan 8.290 nan 0.000 0.619 256 R N -0.193 120.239 120.500 -0.114 0.000 2.888 256 R HA 0.420 4.759 4.340 -0.001 0.000 0.266 256 R C -0.416 175.864 176.300 -0.034 0.000 1.020 256 R CA -1.198 54.885 56.100 -0.028 0.000 0.963 256 R CB 1.020 31.371 30.300 0.085 0.000 1.197 256 R HN 0.130 nan 8.270 nan 0.000 0.481 257 R N 2.489 122.996 120.500 0.013 0.000 2.404 257 R HA 0.138 4.477 4.340 -0.001 0.000 0.315 257 R C -0.554 175.800 176.300 0.090 0.000 1.032 257 R CA 0.127 56.226 56.100 -0.001 0.000 0.992 257 R CB -0.337 29.990 30.300 0.045 0.000 0.959 257 R HN 0.471 nan 8.270 nan 0.000 0.428 258 L N 6.393 127.636 121.223 0.033 0.000 2.350 258 L HA 0.430 4.769 4.340 -0.001 0.000 0.275 258 L C 0.030 177.090 176.870 0.316 0.000 1.099 258 L CA -0.891 54.047 54.840 0.163 0.000 0.808 258 L CB 0.794 42.701 42.059 -0.254 0.000 1.149 258 L HN 0.508 nan 8.230 nan 0.000 0.442 259 L N 1.530 123.019 121.223 0.443 0.000 2.469 259 L HA 0.821 5.160 4.340 -0.001 0.000 0.256 259 L C -2.925 174.072 176.870 0.211 0.000 1.006 259 L CA -1.708 53.326 54.840 0.324 0.000 0.832 259 L CB 1.766 43.931 42.059 0.177 0.000 1.421 259 L HN 0.190 nan 8.230 nan 0.000 0.410 260 P HA 0.256 nan 4.420 nan 0.000 0.282 260 P C -0.829 176.542 177.300 0.118 0.000 1.287 260 P CA -0.109 63.016 63.100 0.042 0.000 0.792 260 P CB 1.134 32.792 31.700 -0.070 0.000 1.163 261 D N -0.553 119.914 120.400 0.111 0.000 2.149 261 D HA 0.074 4.713 4.640 -0.001 0.000 0.206 261 D C 1.037 177.278 176.300 -0.098 0.000 0.967 261 D CA 1.399 55.508 54.000 0.181 0.000 0.848 261 D CB 0.244 41.156 40.800 0.186 0.000 0.998 261 D HN 0.463 nan 8.370 nan 0.000 0.474 262 I N -3.197 117.208 120.570 -0.275 0.000 3.195 262 I HA 0.547 4.717 4.170 -0.001 0.000 0.313 262 I C -1.134 174.748 176.117 -0.391 0.000 1.237 262 I CA -0.831 60.217 61.300 -0.420 0.000 0.963 262 I CB 2.580 40.190 38.000 -0.650 0.000 1.278 262 I HN -0.377 nan 8.210 nan 0.000 0.460 263 S N 1.056 116.444 115.700 -0.520 0.000 2.564 263 S HA 0.843 5.312 4.470 -0.001 0.000 0.274 263 S C -1.234 172.947 174.600 -0.698 0.000 1.124 263 S CA -0.405 57.567 58.200 -0.380 0.000 0.869 263 S CB 1.885 64.943 63.200 -0.236 0.000 1.105 263 S HN 0.534 nan 8.310 nan 0.000 0.472 264 F N 0.308 120.170 119.950 -0.146 0.000 2.706 264 F HA 0.405 4.931 4.527 -0.001 0.000 0.328 264 F C 0.031 175.788 175.800 -0.072 0.000 1.123 264 F CA -1.042 56.856 58.000 -0.170 0.000 0.978 264 F CB 0.471 39.239 39.000 -0.386 0.000 1.404 264 F HN 0.453 nan 8.300 nan 0.000 0.497 265 D N 0.439 120.966 120.400 0.212 0.000 2.648 265 D HA 0.296 4.935 4.640 -0.001 0.000 0.229 265 D C 0.196 176.449 176.300 -0.079 0.000 1.119 265 D CA 1.044 55.095 54.000 0.086 0.000 0.850 265 D CB 1.038 41.918 40.800 0.134 0.000 1.169 265 D HN 0.673 nan 8.370 nan 0.000 0.489 266 A N 3.135 125.832 122.820 -0.206 0.000 2.480 266 A HA 0.497 4.816 4.320 -0.001 0.000 0.191 266 A C 0.750 177.760 177.584 -0.956 0.000 1.503 266 A CA 0.487 52.195 52.037 -0.549 0.000 1.110 266 A CB -0.157 18.482 19.000 -0.602 0.000 1.401 266 A HN 0.696 nan 8.150 nan 0.000 0.533 267 A N 0.589 123.024 122.820 -0.642 0.000 2.511 267 A HA 0.327 4.646 4.320 -0.001 0.000 0.242 267 A C 1.206 178.616 177.584 -0.290 0.000 1.069 267 A CA 0.392 52.131 52.037 -0.496 0.000 0.763 267 A CB 0.266 19.248 19.000 -0.029 0.000 1.001 267 A HN 0.384 nan 8.150 nan 0.000 0.498 268 Q N 2.642 122.333 119.800 -0.181 0.000 2.096 268 Q HA -0.167 4.173 4.340 -0.001 0.000 0.204 268 Q C 1.858 177.810 176.000 -0.081 0.000 0.982 268 Q CA 2.300 58.026 55.803 -0.128 0.000 0.850 268 Q CB -0.509 28.160 28.738 -0.114 0.000 0.901 268 Q HN 0.974 nan 8.270 nan 0.000 0.422 269 G N -0.093 108.682 108.800 -0.042 0.000 2.535 269 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.218 269 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.218 269 G C 1.080 175.935 174.900 -0.075 0.000 1.122 269 G CA 1.422 46.494 45.100 -0.047 0.000 0.769 269 G HN 0.529 nan 8.290 nan 0.000 0.549 270 T N -2.738 111.773 114.554 -0.072 0.000 3.252 270 T HA 0.535 4.884 4.350 -0.001 0.000 0.286 270 T C 1.051 175.809 174.700 0.096 0.000 1.013 270 T CA 0.254 62.340 62.100 -0.023 0.000 0.914 270 T CB 0.882 69.696 68.868 -0.090 0.000 1.131 270 T HN 0.231 nan 8.240 nan 0.000 0.529 271 G N 1.221 110.036 108.800 0.026 0.000 2.516 271 G HA2 0.614 4.574 3.960 -0.001 0.000 0.276 271 G HA3 0.614 4.574 3.960 -0.001 0.000 0.276 271 G C -0.055 174.931 174.900 0.144 0.000 1.390 271 G CA -0.500 44.634 45.100 0.057 0.000 1.050 271 G HN 0.716 nan 8.290 nan 0.000 0.519 272 A N -1.076 121.829 122.820 0.142 0.000 2.310 272 A HA 0.641 4.961 4.320 -0.001 0.000 0.299 272 A C -0.176 177.417 177.584 0.015 0.000 1.147 272 A CA -0.550 51.577 52.037 0.150 0.000 0.818 272 A CB 0.588 19.733 19.000 0.240 0.000 1.096 272 A HN 0.519 nan 8.150 nan 0.000 0.495 273 L N 3.504 124.708 121.223 -0.032 0.000 2.261 273 L HA 0.336 4.675 4.340 -0.001 0.000 0.289 273 L C -0.712 176.075 176.870 -0.139 0.000 1.059 273 L CA -0.198 54.578 54.840 -0.106 0.000 0.816 273 L CB 0.314 42.291 42.059 -0.137 0.000 1.191 273 L HN 0.459 nan 8.230 nan 0.000 0.431 274 I N 3.313 123.791 120.570 -0.154 0.000 2.465 274 I HA 0.266 4.436 4.170 -0.001 0.000 0.291 274 I C -0.249 175.783 176.117 -0.142 0.000 1.014 274 I CA -0.760 60.470 61.300 -0.116 0.000 1.093 274 I CB 1.650 39.623 38.000 -0.045 0.000 1.267 274 I HN 0.358 nan 8.210 nan 0.000 0.431 275 Y N 4.842 125.178 120.300 0.060 0.000 2.436 275 Y HA 0.188 4.737 4.550 -0.001 0.000 0.336 275 Y C 0.972 176.894 175.900 0.038 0.000 1.049 275 Y CA 0.259 58.397 58.100 0.063 0.000 1.294 275 Y CB 0.472 38.989 38.460 0.095 0.000 1.179 275 Y HN 0.492 nan 8.280 nan 0.000 0.520 276 N N 3.503 122.317 118.700 0.190 0.000 2.519 276 N HA 0.099 4.838 4.740 -0.001 0.000 0.286 276 N C -1.282 174.370 175.510 0.236 0.000 1.079 276 N CA -0.550 52.591 53.050 0.152 0.000 0.878 276 N CB 0.448 39.008 38.487 0.123 0.000 1.375 276 N HN 0.784 nan 8.380 nan 0.000 0.514 277 Y N 2.344 122.683 120.300 0.066 0.000 3.491 277 Y HA -0.300 4.249 4.550 -0.000 0.000 0.215 277 Y C 1.475 177.414 175.900 0.065 0.000 1.219 277 Y CA 1.612 59.743 58.100 0.052 0.000 1.485 277 Y CB -1.436 37.044 38.460 0.033 0.000 1.450 277 Y HN 0.955 nan 8.280 nan 0.000 0.603 278 G N -1.372 107.526 108.800 0.163 0.000 2.205 278 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.261 278 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.261 278 G C 0.049 175.081 174.900 0.220 0.000 0.980 278 G CA 0.392 45.585 45.100 0.155 0.000 0.632 278 G HN 0.391 nan 8.290 nan 0.000 0.533 279 Q N -0.415 119.513 119.800 0.212 0.000 2.309 279 Q HA 0.626 4.966 4.340 -0.001 0.000 0.264 279 Q C -0.441 175.630 176.000 0.119 0.000 1.008 279 Q CA -1.003 54.899 55.803 0.165 0.000 0.853 279 Q CB 2.206 31.006 28.738 0.102 0.000 1.314 279 Q HN 0.217 nan 8.270 nan 0.000 0.448 280 L N 2.663 123.906 121.223 0.033 0.000 2.360 280 L HA 0.127 4.466 4.340 -0.001 0.000 0.276 280 L C -0.285 176.536 176.870 -0.082 0.000 1.121 280 L CA 0.917 55.674 54.840 -0.139 0.000 0.845 280 L CB 0.424 42.350 42.059 -0.223 0.000 1.143 280 L HN 0.514 nan 8.230 nan 0.000 0.452 281 Q N 3.336 123.082 119.800 -0.091 0.000 2.397 281 Q HA 0.403 4.742 4.340 -0.001 0.000 0.275 281 Q C -1.281 174.670 176.000 -0.081 0.000 1.090 281 Q CA -0.769 54.994 55.803 -0.066 0.000 0.809 281 Q CB 2.440 31.155 28.738 -0.038 0.000 1.362 281 Q HN 0.527 nan 8.270 nan 0.000 0.431 282 Q N 2.484 122.238 119.800 -0.076 0.000 2.331 282 Q HA 0.492 4.831 4.340 -0.001 0.000 0.257 282 Q C -1.359 174.596 176.000 -0.075 0.000 0.957 282 Q CA -0.119 55.639 55.803 -0.075 0.000 0.923 282 Q CB 0.643 29.333 28.738 -0.080 0.000 1.212 282 Q HN 0.536 nan 8.270 nan 0.000 0.443 283 I N 3.136 123.668 120.570 -0.064 0.000 2.545 283 I HA 0.578 4.748 4.170 -0.001 0.000 0.292 283 I C 0.333 176.395 176.117 -0.092 0.000 1.040 283 I CA -0.817 60.436 61.300 -0.078 0.000 1.068 283 I CB 2.156 40.120 38.000 -0.060 0.000 1.251 283 I HN 0.755 nan 8.210 nan 0.000 0.424 284 G N 2.836 111.545 108.800 -0.151 0.000 3.211 284 G HA2 0.846 4.806 3.960 -0.001 0.000 0.167 284 G HA3 0.846 4.806 3.960 -0.001 0.000 0.167 284 G C -0.253 174.479 174.900 -0.280 0.000 1.212 284 G CA -0.609 44.340 45.100 -0.251 0.000 0.928 284 G HN 1.076 nan 8.290 nan 0.000 0.607 285 G N -2.437 106.025 108.800 -0.563 0.000 2.619 285 G HA2 0.273 4.233 3.960 -0.001 0.000 0.686 285 G HA3 0.273 4.233 3.960 -0.001 0.000 0.686 285 G C 0.784 175.470 174.900 -0.357 0.000 1.256 285 G CA 0.619 45.453 45.100 -0.443 0.000 0.826 285 G HN 1.724 nan 8.290 nan 0.000 0.619 286 T N -1.738 112.783 114.554 -0.054 0.000 3.051 286 T HA 0.025 4.374 4.350 -0.001 0.000 0.269 286 T C 2.347 177.079 174.700 0.052 0.000 1.127 286 T CA 2.103 64.235 62.100 0.053 0.000 1.107 286 T CB -0.122 68.859 68.868 0.189 0.000 0.898 286 T HN 0.909 nan 8.240 nan 0.000 0.517 287 S N 1.105 116.840 115.700 0.059 0.000 2.442 287 S HA 0.018 4.488 4.470 -0.001 0.000 0.236 287 S C 1.672 176.281 174.600 0.015 0.000 1.007 287 S CA 0.929 59.168 58.200 0.065 0.000 0.965 287 S CB -0.402 62.839 63.200 0.069 0.000 0.773 287 S HN 0.477 nan 8.310 nan 0.000 0.504 288 L N 1.602 122.796 121.223 -0.048 0.000 2.102 288 L HA 0.284 4.624 4.340 -0.001 0.000 0.202 288 L C 2.286 179.088 176.870 -0.112 0.000 1.076 288 L CA 1.632 56.423 54.840 -0.082 0.000 0.761 288 L CB -1.162 40.829 42.059 -0.114 0.000 0.921 288 L HN 0.172 nan 8.230 nan 0.000 0.444 289 A N -1.078 121.693 122.820 -0.081 0.000 1.902 289 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 289 A C 2.512 180.094 177.584 -0.004 0.000 1.181 289 A CA 2.044 54.064 52.037 -0.028 0.000 0.623 289 A CB -1.245 17.784 19.000 0.049 0.000 0.818 289 A HN 0.560 nan 8.150 nan 0.000 0.443 290 S N -0.108 115.616 115.700 0.041 0.000 2.353 290 S HA -0.094 4.376 4.470 -0.001 0.000 0.222 290 S C -0.164 174.459 174.600 0.038 0.000 1.035 290 S CA 1.644 59.899 58.200 0.093 0.000 1.025 290 S CB -0.884 62.388 63.200 0.118 0.000 0.902 290 S HN 0.455 nan 8.310 nan 0.000 0.440 291 P HA -0.025 nan 4.420 nan 0.000 0.220 291 P C 1.425 178.628 177.300 -0.161 0.000 1.148 291 P CA 0.970 64.037 63.100 -0.054 0.000 0.803 291 P CB -0.246 31.439 31.700 -0.024 0.000 0.782 292 I N -1.199 119.200 120.570 -0.283 0.000 2.142 292 I HA -0.248 3.921 4.170 -0.001 0.000 0.240 292 I C 2.492 178.253 176.117 -0.594 0.000 1.078 292 I CA 1.494 62.497 61.300 -0.494 0.000 1.343 292 I CB -0.727 36.811 38.000 -0.770 0.000 1.046 292 I HN -0.147 nan 8.210 nan 0.000 0.405 293 F N 1.216 120.678 119.950 -0.813 0.000 2.126 293 F HA -0.261 4.265 4.527 -0.001 0.000 0.299 293 F C 2.406 178.079 175.800 -0.210 0.000 1.096 293 F CA 1.609 59.221 58.000 -0.647 0.000 1.255 293 F CB -0.118 38.704 39.000 -0.296 0.000 0.997 293 F HN -0.231 nan 8.300 nan 0.000 0.479 294 V N 0.570 120.277 119.914 -0.346 0.000 2.343 294 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 294 V C 2.737 178.680 176.094 -0.253 0.000 1.051 294 V CA 2.008 64.115 62.300 -0.322 0.000 1.036 294 V CB -1.550 30.205 31.823 -0.113 0.000 0.654 294 V HN 0.589 nan 8.190 nan 0.000 0.451 295 G N -0.383 108.298 108.800 -0.197 0.000 2.418 295 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.217 295 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.217 295 G C 1.576 176.399 174.900 -0.129 0.000 1.158 295 G CA 0.929 45.952 45.100 -0.128 0.000 0.771 295 G HN 0.463 nan 8.290 nan 0.000 0.545 296 L N -1.026 120.092 121.223 -0.175 0.000 2.027 296 L HA -0.028 4.312 4.340 -0.001 0.000 0.206 296 L C 2.656 179.491 176.870 -0.059 0.000 1.074 296 L CA 1.075 55.856 54.840 -0.098 0.000 0.745 296 L CB -0.456 41.535 42.059 -0.114 0.000 0.898 296 L HN 0.451 nan 8.230 nan 0.000 0.433 297 W N 1.120 122.165 121.300 -0.426 0.000 2.363 297 W HA -0.221 4.439 4.660 -0.001 0.000 0.296 297 W C 2.357 178.726 176.519 -0.251 0.000 1.212 297 W CA 1.197 58.306 57.345 -0.393 0.000 1.260 297 W CB 0.118 29.062 29.460 -0.860 0.000 1.131 297 W HN 0.183 nan 8.180 nan 0.000 0.530 298 A N 1.151 123.821 122.820 -0.250 0.000 1.972 298 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 298 A C 1.950 179.387 177.584 -0.245 0.000 1.169 298 A CA 1.582 53.456 52.037 -0.272 0.000 0.635 298 A CB -0.747 18.155 19.000 -0.165 0.000 0.810 298 A HN 0.381 nan 8.150 nan 0.000 0.446 299 R N -0.523 119.870 120.500 -0.178 0.000 2.081 299 R HA -0.013 4.326 4.340 -0.001 0.000 0.235 299 R C 1.931 178.115 176.300 -0.193 0.000 1.131 299 R CA 1.410 57.426 56.100 -0.140 0.000 0.960 299 R CB -0.499 29.757 30.300 -0.073 0.000 0.856 299 R HN 0.483 nan 8.270 nan 0.000 0.436 300 L N 0.655 121.720 121.223 -0.264 0.000 2.141 300 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 300 L C 2.611 179.211 176.870 -0.450 0.000 1.094 300 L CA 0.936 55.581 54.840 -0.326 0.000 0.763 300 L CB -0.365 41.493 42.059 -0.336 0.000 0.908 300 L HN 0.211 nan 8.230 nan 0.000 0.437 301 Q N -0.384 119.059 119.800 -0.595 0.000 2.050 301 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 301 Q C 2.450 178.284 176.000 -0.277 0.000 0.980 301 Q CA 1.692 57.202 55.803 -0.488 0.000 0.840 301 Q CB -0.395 28.038 28.738 -0.508 0.000 0.898 301 Q HN 0.374 nan 8.270 nan 0.000 0.424 302 S N 0.748 116.314 115.700 -0.224 0.000 2.399 302 S HA -0.098 4.372 4.470 -0.001 0.000 0.231 302 S C 1.835 176.360 174.600 -0.125 0.000 1.022 302 S CA 0.925 59.038 58.200 -0.145 0.000 0.983 302 S CB -0.123 63.008 63.200 -0.115 0.000 0.803 302 S HN 0.490 nan 8.310 nan 0.000 0.480 303 A N 1.212 123.947 122.820 -0.141 0.000 2.168 303 A HA 0.066 4.385 4.320 -0.001 0.000 0.215 303 A C 1.301 178.821 177.584 -0.107 0.000 1.152 303 A CA 0.801 52.772 52.037 -0.110 0.000 0.716 303 A CB -0.071 18.864 19.000 -0.108 0.000 0.794 303 A HN 0.445 nan 8.150 nan 0.000 0.465 304 N N -0.381 118.238 118.700 -0.134 0.000 2.365 304 N HA 0.126 4.865 4.740 -0.001 0.000 0.257 304 N C -0.420 175.031 175.510 -0.099 0.000 1.287 304 N CA 0.464 53.446 53.050 -0.113 0.000 0.882 304 N CB 0.788 39.192 38.487 -0.138 0.000 1.250 304 N HN 0.157 nan 8.380 nan 0.000 0.507 305 S N 1.523 117.168 115.700 -0.091 0.000 3.587 305 S HA -0.191 4.279 4.470 -0.001 0.000 0.337 305 S C 0.328 174.882 174.600 -0.076 0.000 1.119 305 S CA 0.490 58.647 58.200 -0.071 0.000 0.976 305 S CB -1.194 61.976 63.200 -0.049 0.000 0.922 305 S HN 0.550 nan 8.310 nan 0.000 0.503 306 N N -1.462 117.171 118.700 -0.112 0.000 2.714 306 N HA -0.209 4.530 4.740 -0.001 0.000 0.250 306 N C 0.830 176.295 175.510 -0.076 0.000 1.117 306 N CA 1.289 54.271 53.050 -0.113 0.000 0.719 306 N CB -1.743 36.696 38.487 -0.081 0.000 1.081 306 N HN 0.994 nan 8.380 nan 0.000 0.557 307 S N -1.426 114.232 115.700 -0.072 0.000 2.556 307 S HA 0.213 4.683 4.470 -0.001 0.000 0.216 307 S C 0.652 175.249 174.600 -0.004 0.000 0.970 307 S CA -0.470 57.714 58.200 -0.028 0.000 0.912 307 S CB 0.285 63.472 63.200 -0.021 0.000 0.790 307 S HN 0.317 nan 8.310 nan 0.000 0.504 308 L N 2.577 123.782 121.223 -0.031 0.000 2.319 308 L HA 0.534 4.873 4.340 -0.001 0.000 0.280 308 L C 1.255 178.217 176.870 0.153 0.000 1.099 308 L CA -0.542 54.335 54.840 0.061 0.000 0.828 308 L CB 0.321 42.374 42.059 -0.010 0.000 1.150 308 L HN 0.299 nan 8.230 nan 0.000 0.442 309 G N 1.979 110.879 108.800 0.167 0.000 2.535 309 G HA2 0.160 4.119 3.960 -0.001 0.000 0.282 309 G HA3 0.160 4.119 3.960 -0.001 0.000 0.282 309 G C -0.628 174.425 174.900 0.254 0.000 1.350 309 G CA -0.587 44.624 45.100 0.186 0.000 1.039 309 G HN 0.443 nan 8.290 nan 0.000 0.509 310 F N 1.938 121.936 119.950 0.080 0.000 2.571 310 F HA 0.250 4.777 4.527 -0.001 0.000 0.390 310 F C -0.897 174.840 175.800 -0.105 0.000 1.043 310 F CA -2.094 55.928 58.000 0.037 0.000 1.164 310 F CB 1.083 40.090 39.000 0.011 0.000 1.049 310 F HN 0.113 nan 8.300 nan 0.000 0.552 311 P HA 0.138 nan 4.420 nan 0.000 0.262 311 P C 0.786 177.479 177.300 -1.013 0.000 1.304 311 P CA 0.698 63.306 63.100 -0.819 0.000 0.859 311 P CB 0.199 31.280 31.700 -1.032 0.000 1.310 312 A N 1.555 123.670 122.820 -1.175 0.000 1.865 312 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 312 A C 2.436 179.447 177.584 -0.955 0.000 1.191 312 A CA 2.180 53.702 52.037 -0.857 0.000 0.623 312 A CB -1.474 16.974 19.000 -0.919 0.000 0.826 312 A HN 0.241 nan 8.150 nan 0.000 0.444 313 A N -0.702 121.324 122.820 -1.324 0.000 1.908 313 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 313 A C 2.461 179.796 177.584 -0.416 0.000 1.181 313 A CA 2.244 53.813 52.037 -0.780 0.000 0.627 313 A CB -0.954 17.771 19.000 -0.459 0.000 0.818 313 A HN 0.469 nan 8.150 nan 0.000 0.445 314 S N -1.009 114.301 115.700 -0.649 0.000 2.368 314 S HA -0.089 4.380 4.470 -0.001 0.000 0.225 314 S C 1.634 175.810 174.600 -0.706 0.000 1.030 314 S CA 1.294 58.949 58.200 -0.909 0.000 0.999 314 S CB -0.570 61.494 63.200 -1.894 0.000 0.844 314 S HN 0.592 nan 8.310 nan 0.000 0.459 315 F N 0.024 119.710 119.950 -0.440 0.000 2.095 315 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 315 F C 2.218 177.816 175.800 -0.337 0.000 1.104 315 F CA 1.177 59.043 58.000 -0.224 0.000 1.232 315 F CB -0.362 38.537 39.000 -0.167 0.000 0.987 315 F HN 0.194 nan 8.300 nan 0.000 0.475 316 Y N 0.243 120.554 120.300 0.019 0.000 2.200 316 Y HA -0.252 4.297 4.550 -0.001 0.000 0.290 316 Y C 2.844 178.704 175.900 -0.066 0.000 1.137 316 Y CA 1.454 59.628 58.100 0.124 0.000 1.163 316 Y CB -0.934 37.762 38.460 0.393 0.000 0.988 316 Y HN 0.046 nan 8.280 nan 0.000 0.518 317 S N -0.413 115.314 115.700 0.045 0.000 2.368 317 S HA -0.160 4.310 4.470 -0.001 0.000 0.224 317 S C 2.275 176.811 174.600 -0.107 0.000 1.029 317 S CA 0.790 58.984 58.200 -0.011 0.000 0.988 317 S CB -0.931 62.264 63.200 -0.008 0.000 0.838 317 S HN 0.328 nan 8.310 nan 0.000 0.462 318 A N 2.089 124.799 122.820 -0.184 0.000 1.858 318 A HA 0.125 4.444 4.320 -0.001 0.000 0.216 318 A C 2.283 179.614 177.584 -0.421 0.000 1.190 318 A CA 1.511 53.364 52.037 -0.307 0.000 0.617 318 A CB -0.864 17.892 19.000 -0.406 0.000 0.827 318 A HN 0.573 nan 8.150 nan 0.000 0.443 319 I N 0.701 120.935 120.570 -0.559 0.000 2.353 319 I HA -0.208 3.962 4.170 -0.001 0.000 0.248 319 I C 2.819 178.457 176.117 -0.798 0.000 1.119 319 I CA 1.396 62.227 61.300 -0.783 0.000 1.417 319 I CB -0.293 36.954 38.000 -1.254 0.000 1.078 319 I HN 0.487 nan 8.210 nan 0.000 0.421 320 S N 0.454 115.668 115.700 -0.810 0.000 2.400 320 S HA -0.175 4.295 4.470 -0.001 0.000 0.232 320 S C 1.967 176.480 174.600 -0.146 0.000 1.025 320 S CA 1.409 59.395 58.200 -0.357 0.000 0.993 320 S CB -0.660 62.530 63.200 -0.017 0.000 0.808 320 S HN 0.553 nan 8.310 nan 0.000 0.478 321 S N -0.123 115.492 115.700 -0.142 0.000 2.517 321 S HA 0.205 4.675 4.470 -0.001 0.000 0.214 321 S C 0.403 174.974 174.600 -0.048 0.000 0.991 321 S CA -0.006 58.165 58.200 -0.048 0.000 0.906 321 S CB -0.041 63.161 63.200 0.005 0.000 0.789 321 S HN 0.417 nan 8.310 nan 0.000 0.513 322 T N 3.541 118.021 114.554 -0.123 0.000 3.428 322 T HA 0.353 4.703 4.350 -0.001 0.000 0.301 322 T C -2.527 172.080 174.700 -0.155 0.000 1.323 322 T CA -0.979 61.058 62.100 -0.105 0.000 1.647 322 T CB 1.581 70.380 68.868 -0.116 0.000 0.871 322 T HN 0.065 nan 8.240 nan 0.000 0.627 323 P HA -0.110 nan 4.420 nan 0.000 0.222 323 P C 1.716 178.952 177.300 -0.106 0.000 1.147 323 P CA 0.826 63.865 63.100 -0.101 0.000 0.790 323 P CB 0.004 31.683 31.700 -0.035 0.000 0.780 324 S N -0.519 115.128 115.700 -0.089 0.000 2.507 324 S HA -0.056 4.413 4.470 -0.001 0.000 0.235 324 S C 1.817 176.329 174.600 -0.147 0.000 0.988 324 S CA 0.583 58.724 58.200 -0.097 0.000 0.944 324 S CB -1.494 61.674 63.200 -0.053 0.000 0.762 324 S HN 0.140 nan 8.310 nan 0.000 0.526 325 L N 1.446 122.565 121.223 -0.174 0.000 2.478 325 L HA 0.202 4.542 4.340 -0.001 0.000 0.223 325 L C 0.720 177.450 176.870 -0.233 0.000 1.140 325 L CA -0.028 54.696 54.840 -0.194 0.000 0.842 325 L CB -0.444 41.471 42.059 -0.239 0.000 0.953 325 L HN 0.400 nan 8.230 nan 0.000 0.452 326 V N -5.318 114.445 119.914 -0.253 0.000 3.074 326 V HA 0.434 4.554 4.120 -0.001 0.000 0.314 326 V C -0.420 175.482 176.094 -0.320 0.000 1.117 326 V CA -0.934 61.206 62.300 -0.267 0.000 1.014 326 V CB 1.844 33.560 31.823 -0.178 0.000 1.057 326 V HN -0.021 nan 8.190 nan 0.000 0.438 327 H N 1.705 120.707 119.070 -0.113 0.000 2.761 327 H HA 0.375 4.930 4.556 -0.001 0.000 0.284 327 H C -0.897 174.419 175.328 -0.020 0.000 1.105 327 H CA -0.152 55.856 56.048 -0.067 0.000 1.352 327 H CB 1.174 30.893 29.762 -0.072 0.000 1.423 327 H HN 0.892 nan 8.280 nan 0.000 0.464 328 D N 3.812 124.269 120.400 0.094 0.000 2.338 328 D HA 0.041 4.680 4.640 -0.001 0.000 0.255 328 D C -0.214 176.124 176.300 0.064 0.000 1.237 328 D CA -0.261 53.776 54.000 0.061 0.000 0.883 328 D CB 0.641 41.476 40.800 0.059 0.000 1.087 328 D HN 0.125 nan 8.370 nan 0.000 0.485 329 V N 5.622 125.549 119.914 0.021 0.000 2.555 329 V HA 0.126 4.245 4.120 -0.001 0.000 0.286 329 V C 1.360 177.454 176.094 -0.001 0.000 1.044 329 V CA 0.256 62.569 62.300 0.022 0.000 1.026 329 V CB 1.262 33.079 31.823 -0.009 0.000 0.981 329 V HN 0.592 nan 8.190 nan 0.000 0.480 330 K N 1.932 122.341 120.400 0.015 0.000 2.464 330 K HA 0.188 4.508 4.320 -0.001 0.000 0.206 330 K C 0.538 177.141 176.600 0.005 0.000 1.186 330 K CA 0.108 56.399 56.287 0.006 0.000 0.990 330 K CB 1.086 33.596 32.500 0.017 0.000 1.003 330 K HN 0.574 nan 8.250 nan 0.000 0.562 331 S N 0.381 116.089 115.700 0.013 0.000 2.473 331 S HA 0.696 5.165 4.470 -0.001 0.000 0.307 331 S C -0.223 174.391 174.600 0.023 0.000 1.094 331 S CA 0.042 58.251 58.200 0.014 0.000 1.070 331 S CB 1.301 64.508 63.200 0.011 0.000 1.019 331 S HN 0.477 nan 8.310 nan 0.000 0.480 332 G N 3.299 112.108 108.800 0.015 0.000 2.384 332 G HA2 0.065 4.025 3.960 -0.001 0.000 0.668 332 G HA3 0.065 4.025 3.960 -0.001 0.000 0.668 332 G C -1.485 173.417 174.900 0.004 0.000 1.280 332 G CA -0.416 44.695 45.100 0.018 0.000 0.992 332 G HN 1.238 nan 8.290 nan 0.000 0.512 333 N N -1.011 117.686 118.700 -0.005 0.000 2.525 333 N HA 0.490 5.229 4.740 -0.001 0.000 0.270 333 N C -0.473 175.007 175.510 -0.050 0.000 1.321 333 N CA -0.446 52.592 53.050 -0.021 0.000 0.797 333 N CB 1.846 40.316 38.487 -0.028 0.000 1.529 333 N HN 0.887 nan 8.380 nan 0.000 0.491 334 N N -0.763 117.888 118.700 -0.082 0.000 2.458 334 N HA 0.250 4.989 4.740 -0.001 0.000 0.274 334 N C -0.075 175.308 175.510 -0.212 0.000 1.242 334 N CA -0.408 52.557 53.050 -0.141 0.000 0.904 334 N CB 0.563 38.974 38.487 -0.127 0.000 1.206 334 N HN 0.689 nan 8.380 nan 0.000 0.510 335 G N -0.601 108.112 108.800 -0.145 0.000 3.211 335 G HA2 0.517 4.476 3.960 -0.001 0.000 0.167 335 G HA3 0.517 4.476 3.960 -0.001 0.000 0.167 335 G C -1.928 173.089 174.900 0.195 0.000 1.212 335 G CA -0.527 44.529 45.100 -0.074 0.000 0.928 335 G HN 0.216 nan 8.290 nan 0.000 0.607 336 Y N -1.610 118.806 120.300 0.193 0.000 2.552 336 Y HA 0.458 5.008 4.550 0.000 0.000 0.337 336 Y C 0.522 176.556 175.900 0.223 0.000 1.094 336 Y CA 0.121 58.327 58.100 0.177 0.000 1.028 336 Y CB 1.777 40.348 38.460 0.185 0.000 1.321 336 Y HN 1.622 nan 8.280 nan 0.000 0.456 337 G N 2.094 110.493 108.800 -0.668 0.000 2.179 337 G HA2 0.077 4.036 3.960 -0.001 0.000 0.257 337 G HA3 0.077 4.036 3.960 -0.001 0.000 0.257 337 G C 1.067 175.843 174.900 -0.207 0.000 1.010 337 G CA 1.206 46.056 45.100 -0.417 0.000 0.736 337 G HN 2.233 nan 8.290 nan 0.000 0.513 338 G N -2.674 106.007 108.800 -0.199 0.000 2.195 338 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.246 338 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.246 338 G C 0.416 175.153 174.900 -0.272 0.000 0.984 338 G CA 0.784 45.734 45.100 -0.250 0.000 0.633 338 G HN 1.237 nan 8.290 nan 0.000 0.525 339 Y N 0.372 120.692 120.300 0.034 0.000 2.392 339 Y HA 0.544 5.094 4.550 -0.000 0.000 0.323 339 Y C 1.203 177.076 175.900 -0.046 0.000 1.291 339 Y CA 0.530 58.688 58.100 0.097 0.000 1.345 339 Y CB 1.461 40.084 38.460 0.271 0.000 1.320 339 Y HN 1.160 nan 8.280 nan 0.000 0.518 340 G N -0.346 108.417 108.800 -0.060 0.000 2.592 340 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.684 340 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.684 340 G C -1.902 172.672 174.900 -0.543 0.000 1.291 340 G CA -1.306 43.419 45.100 -0.625 0.000 0.891 340 G HN 0.506 nan 8.290 nan 0.000 0.544 341 Y N 0.647 120.748 120.300 -0.331 0.000 2.335 341 Y HA 0.541 5.090 4.550 -0.001 0.000 0.323 341 Y C 0.980 176.834 175.900 -0.076 0.000 1.224 341 Y CA -0.722 57.294 58.100 -0.141 0.000 1.241 341 Y CB 1.309 39.716 38.460 -0.088 0.000 1.235 341 Y HN 0.485 nan 8.280 nan 0.000 0.492 342 N N 1.093 119.886 118.700 0.154 0.000 2.430 342 N HA 0.492 5.231 4.740 -0.001 0.000 0.292 342 N C -0.513 175.023 175.510 0.043 0.000 1.051 342 N CA -0.528 52.563 53.050 0.068 0.000 0.917 342 N CB 1.795 40.314 38.487 0.054 0.000 1.164 342 N HN 0.758 nan 8.380 nan 0.000 0.484 343 A N 0.826 123.644 122.820 -0.003 0.000 2.386 343 A HA 0.675 4.995 4.320 -0.001 0.000 0.246 343 A C 0.774 178.344 177.584 -0.022 0.000 1.089 343 A CA 0.424 52.436 52.037 -0.042 0.000 0.790 343 A CB 0.052 19.025 19.000 -0.044 0.000 1.042 343 A HN 0.732 nan 8.150 nan 0.000 0.497 344 G N -1.214 107.561 108.800 -0.040 0.000 2.554 344 G HA2 0.496 4.455 3.960 -0.001 0.000 0.306 344 G HA3 0.496 4.455 3.960 -0.001 0.000 0.306 344 G C -0.664 174.230 174.900 -0.009 0.000 1.320 344 G CA -0.118 44.975 45.100 -0.011 0.000 0.800 344 G HN 0.789 nan 8.290 nan 0.000 0.481 345 T N 0.940 115.501 114.554 0.013 0.000 2.916 345 T HA 0.483 4.832 4.350 -0.001 0.000 0.303 345 T C 1.083 175.808 174.700 0.042 0.000 1.025 345 T CA 1.828 63.946 62.100 0.030 0.000 1.142 345 T CB 0.321 69.213 68.868 0.040 0.000 0.947 345 T HN 2.189 nan 8.240 nan 0.000 0.544 346 G N 2.619 111.465 108.800 0.077 0.000 2.553 346 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.242 346 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.242 346 G C -0.378 174.534 174.900 0.021 0.000 1.277 346 G CA -0.229 44.967 45.100 0.161 0.000 0.910 346 G HN 0.898 nan 8.290 nan 0.000 0.576 347 W N 2.688 123.728 121.300 -0.433 0.000 2.210 347 W HA 0.467 5.126 4.660 -0.001 0.000 0.330 347 W C 0.550 176.765 176.519 -0.506 0.000 1.334 347 W CA 1.019 57.885 57.345 -0.798 0.000 1.227 347 W CB 0.427 29.046 29.460 -1.401 0.000 1.178 347 W HN 0.945 nan 8.180 nan 0.000 0.560 348 D N 2.016 121.825 120.400 -0.986 0.000 2.579 348 D HA 0.178 4.818 4.640 -0.001 0.000 0.257 348 D C -0.103 175.370 176.300 -1.380 0.000 1.176 348 D CA -0.644 52.888 54.000 -0.780 0.000 0.914 348 D CB 0.473 41.050 40.800 -0.370 0.000 1.431 348 D HN 0.416 nan 8.370 nan 0.000 0.454 349 Y N -0.817 119.084 120.300 -0.666 0.000 2.314 349 Y HA 0.086 4.635 4.550 -0.001 0.000 0.293 349 Y C -0.928 174.677 175.900 -0.492 0.000 1.129 349 Y CA 0.839 58.550 58.100 -0.648 0.000 1.201 349 Y CB -1.106 36.875 38.460 -0.799 0.000 0.999 349 Y HN 0.363 nan 8.280 nan 0.000 0.541 350 P HA -0.100 nan 4.420 nan 0.000 0.217 350 P C 1.087 178.253 177.300 -0.224 0.000 1.151 350 P CA 2.361 65.370 63.100 -0.150 0.000 0.828 350 P CB 0.088 31.736 31.700 -0.088 0.000 0.788 351 T N -7.013 107.310 114.554 -0.386 0.000 3.087 351 T HA 0.518 4.867 4.350 -0.001 0.000 0.283 351 T C 1.106 175.468 174.700 -0.565 0.000 0.956 351 T CA 0.265 62.150 62.100 -0.358 0.000 0.894 351 T CB -0.119 68.602 68.868 -0.245 0.000 1.160 351 T HN 0.244 nan 8.240 nan 0.000 0.532 352 G N 1.424 109.605 108.800 -1.031 0.000 2.550 352 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.277 352 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.277 352 G C 0.355 174.542 174.900 -1.187 0.000 1.190 352 G CA 0.163 44.382 45.100 -1.470 0.000 0.971 352 G HN 0.447 nan 8.290 nan 0.000 0.559 353 W N 2.357 123.336 121.300 -0.536 0.000 2.937 353 W HA 0.395 5.054 4.660 -0.001 0.000 0.245 353 W C 1.797 178.113 176.519 -0.339 0.000 1.306 353 W CA 1.341 58.475 57.345 -0.351 0.000 1.470 353 W CB -0.106 29.157 29.460 -0.329 0.000 1.132 353 W HN 1.735 nan 8.180 nan 0.000 0.675 354 G N 0.331 109.005 108.800 -0.210 0.000 2.545 354 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.216 354 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.216 354 G C -0.132 174.543 174.900 -0.376 0.000 1.314 354 G CA -0.452 44.522 45.100 -0.211 0.000 0.906 354 G HN 0.313 nan 8.290 nan 0.000 0.563 355 S N -0.646 114.851 115.700 -0.339 0.000 2.654 355 S HA 0.775 5.244 4.470 -0.001 0.000 0.283 355 S C 0.238 174.619 174.600 -0.365 0.000 1.180 355 S CA -0.729 57.067 58.200 -0.673 0.000 1.021 355 S CB 1.594 64.562 63.200 -0.387 0.000 1.018 355 S HN 0.958 nan 8.310 nan 0.000 0.532 356 L N 1.793 122.818 121.223 -0.331 0.000 2.326 356 L HA 0.374 4.714 4.340 -0.001 0.000 0.278 356 L C 0.273 177.192 176.870 0.082 0.000 1.092 356 L CA -0.598 54.214 54.840 -0.047 0.000 0.810 356 L CB 0.607 42.754 42.059 0.147 0.000 1.153 356 L HN 0.724 nan 8.230 nan 0.000 0.439 357 D N 3.348 123.704 120.400 -0.073 0.000 2.411 357 D HA 0.107 4.746 4.640 -0.001 0.000 0.225 357 D C 0.970 177.289 176.300 0.032 0.000 1.156 357 D CA -0.321 53.645 54.000 -0.056 0.000 0.874 357 D CB 1.016 41.663 40.800 -0.255 0.000 1.034 357 D HN 0.308 nan 8.370 nan 0.000 0.502 358 I N 3.151 123.790 120.570 0.116 0.000 2.202 358 I HA -0.202 3.967 4.170 -0.001 0.000 0.242 358 I C 2.325 178.477 176.117 0.058 0.000 1.091 358 I CA 0.764 62.130 61.300 0.108 0.000 1.368 358 I CB -1.284 36.800 38.000 0.139 0.000 1.058 358 I HN 0.425 nan 8.210 nan 0.000 0.410 359 A N 0.826 123.675 122.820 0.049 0.000 1.933 359 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 359 A C 2.341 179.936 177.584 0.018 0.000 1.175 359 A CA 1.425 53.479 52.037 0.028 0.000 0.628 359 A CB -0.433 18.584 19.000 0.029 0.000 0.814 359 A HN 0.370 nan 8.150 nan 0.000 0.444 360 K N -0.932 119.472 120.400 0.008 0.000 2.057 360 K HA -0.056 4.263 4.320 -0.001 0.000 0.206 360 K C 1.891 178.506 176.600 0.025 0.000 1.050 360 K CA 1.191 57.482 56.287 0.006 0.000 0.935 360 K CB -0.342 32.141 32.500 -0.030 0.000 0.715 360 K HN 0.382 nan 8.250 nan 0.000 0.439 361 L N 1.523 122.747 121.223 0.002 0.000 2.046 361 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 361 L C 1.924 178.791 176.870 -0.004 0.000 1.077 361 L CA 1.811 56.641 54.840 -0.016 0.000 0.747 361 L CB -0.533 41.516 42.059 -0.016 0.000 0.896 361 L HN 0.038 nan 8.230 nan 0.000 0.432 362 S N 0.151 115.849 115.700 -0.003 0.000 2.359 362 S HA -0.187 4.282 4.470 -0.001 0.000 0.224 362 S C 2.135 176.738 174.600 0.004 0.000 1.035 362 S CA 1.162 59.350 58.200 -0.020 0.000 1.018 362 S CB -0.968 62.219 63.200 -0.021 0.000 0.876 362 S HN 0.645 nan 8.310 nan 0.000 0.448 363 A N 0.792 123.627 122.820 0.026 0.000 1.902 363 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 363 A C 1.978 179.592 177.584 0.049 0.000 1.181 363 A CA 1.568 53.621 52.037 0.027 0.000 0.623 363 A CB -1.039 17.978 19.000 0.028 0.000 0.818 363 A HN 0.577 nan 8.150 nan 0.000 0.443 364 Y N 0.390 120.671 120.300 -0.032 0.000 2.128 364 Y HA -0.207 4.342 4.550 -0.001 0.000 0.284 364 Y C 2.026 177.927 175.900 0.002 0.000 1.154 364 Y CA 2.019 60.114 58.100 -0.008 0.000 1.149 364 Y CB -0.187 38.273 38.460 -0.000 0.000 0.976 364 Y HN 0.273 nan 8.280 nan 0.000 0.505 365 I N 0.770 121.418 120.570 0.131 0.000 2.315 365 I HA -0.310 3.859 4.170 -0.001 0.000 0.248 365 I C 2.642 178.755 176.117 -0.006 0.000 1.117 365 I CA 1.655 62.994 61.300 0.065 0.000 1.404 365 I CB -0.474 37.494 38.000 -0.053 0.000 1.071 365 I HN 0.277 nan 8.210 nan 0.000 0.419 366 R N 0.815 121.299 120.500 -0.027 0.000 2.091 366 R HA -0.133 4.206 4.340 -0.001 0.000 0.238 366 R C 2.071 178.335 176.300 -0.060 0.000 1.136 366 R CA 2.044 58.121 56.100 -0.038 0.000 0.959 366 R CB -0.734 29.546 30.300 -0.032 0.000 0.856 366 R HN 0.140 nan 8.270 nan 0.000 0.437 367 S N 0.648 116.288 115.700 -0.101 0.000 2.377 367 S HA 0.055 4.524 4.470 -0.001 0.000 0.223 367 S C 1.266 175.769 174.600 -0.161 0.000 1.030 367 S CA 1.028 59.148 58.200 -0.133 0.000 0.970 367 S CB -0.008 63.089 63.200 -0.173 0.000 0.830 367 S HN 0.476 nan 8.310 nan 0.000 0.473 368 N N 0.144 118.706 118.700 -0.230 0.000 2.210 368 N HA 0.251 4.990 4.740 -0.001 0.000 0.203 368 N C 0.855 176.332 175.510 -0.055 0.000 1.175 368 N CA 0.678 53.595 53.050 -0.222 0.000 0.894 368 N CB 1.042 39.205 38.487 -0.541 0.000 1.041 368 N HN 0.407 nan 8.380 nan 0.000 0.506 369 G N 1.225 110.033 108.800 0.012 0.000 2.855 369 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.352 369 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.352 369 G C -1.016 174.068 174.900 0.306 0.000 1.415 369 G CA -0.437 44.727 45.100 0.107 0.000 0.871 369 G HN 0.177 nan 8.290 nan 0.000 0.543 370 F N 0.000 119.967 119.950 0.029 0.000 2.286 370 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 370 F CA 0.000 58.021 58.000 0.035 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