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 2jjy_1_C DATA FIRST_RESID 2 DATA SEQUENCE GFLAGKKILI TGLLSNKSIA YGIAKAMHRE GAELAFTYVG QFKDRVEKLC DATA SEQUENCE AEFNPAAVLP CDVISDQEIK DLFVELGKVW DGLDAIVHSI AFAPRDQLEG DATA SEQUENCE NFIDCVTREG FSIAHDISAY SFAALAKEGR SMMKNRNASM VALTYIGAEK DATA SEQUENCE AMPSYNTMGV AKASLEATVR YTALALGEDG IKVNAVSAGP IXXXXXXXXX DATA SEQUENCE XXXXXXDYNA MVSPLKKNVD IMEVGNTVAF LCSDMATGIT GEVVHVDAGY DATA SEQUENCE HCVSMGNVLL EHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 2 G C 0.000 174.862 174.900 -0.064 0.000 0.946 2 G CA 0.000 45.036 45.100 -0.106 0.000 0.502 3 F N 1.346 121.293 119.950 -0.006 0.000 2.722 3 F HA 0.302 4.828 4.527 -0.002 0.000 0.298 3 F C 0.984 176.764 175.800 -0.033 0.000 1.175 3 F CA 0.059 58.053 58.000 -0.009 0.000 1.462 3 F CB 0.063 39.075 39.000 0.019 0.000 1.111 3 F HN 0.236 nan 8.300 nan 0.000 0.592 4 L N 0.968 122.103 121.223 -0.146 0.000 3.014 4 L HA 0.510 4.849 4.340 -0.003 0.000 0.263 4 L C 0.905 177.709 176.870 -0.110 0.000 1.207 4 L CA -1.004 53.776 54.840 -0.101 0.000 1.017 4 L CB -0.650 41.287 42.059 -0.204 0.000 1.360 4 L HN 0.196 nan 8.230 nan 0.000 0.560 5 A N -0.275 122.490 122.820 -0.091 0.000 2.545 5 A HA 0.430 4.749 4.320 -0.003 0.000 0.253 5 A C 1.576 179.107 177.584 -0.089 0.000 1.074 5 A CA 0.796 52.779 52.037 -0.091 0.000 0.760 5 A CB -0.573 18.388 19.000 -0.065 0.000 1.005 5 A HN 0.855 nan 8.150 nan 0.000 0.506 6 G N 2.089 110.826 108.800 -0.106 0.000 2.162 6 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.260 6 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.260 6 G C 0.234 175.030 174.900 -0.173 0.000 0.976 6 G CA 0.759 45.786 45.100 -0.122 0.000 0.655 6 G HN 0.859 nan 8.290 nan 0.000 0.533 7 K N 0.433 120.729 120.400 -0.173 0.000 2.249 7 K HA 0.422 4.740 4.320 -0.003 0.000 0.280 7 K C 0.123 176.529 176.600 -0.322 0.000 1.033 7 K CA -0.208 55.951 56.287 -0.214 0.000 0.946 7 K CB 0.940 33.352 32.500 -0.146 0.000 1.005 7 K HN 0.153 nan 8.250 nan 0.000 0.469 8 K N 3.164 123.262 120.400 -0.504 0.000 2.253 8 K HA 0.385 4.703 4.320 -0.003 0.000 0.277 8 K C -0.488 175.810 176.600 -0.504 0.000 1.053 8 K CA -0.155 55.576 56.287 -0.927 0.000 0.892 8 K CB 0.704 32.117 32.500 -1.812 0.000 1.102 8 K HN 0.389 nan 8.250 nan 0.000 0.469 9 I N 3.145 123.599 120.570 -0.193 0.000 2.730 9 I HA 0.360 4.528 4.170 -0.003 0.000 0.298 9 I C -1.294 174.900 176.117 0.128 0.000 1.089 9 I CA -1.290 60.009 61.300 -0.001 0.000 1.041 9 I CB 1.896 39.862 38.000 -0.057 0.000 1.235 9 I HN 0.368 nan 8.210 nan 0.000 0.423 10 L N 6.584 127.855 121.223 0.080 0.000 2.333 10 L HA 0.656 4.995 4.340 -0.003 0.000 0.280 10 L C -1.340 175.473 176.870 -0.095 0.000 1.004 10 L CA 0.029 54.866 54.840 -0.005 0.000 0.820 10 L CB 1.202 43.300 42.059 0.065 0.000 1.247 10 L HN 0.442 nan 8.230 nan 0.000 0.416 11 I N 4.558 124.985 120.570 -0.238 0.000 2.382 11 I HA 0.415 4.583 4.170 -0.003 0.000 0.286 11 I C 0.047 176.159 176.117 -0.009 0.000 1.002 11 I CA -0.282 60.931 61.300 -0.145 0.000 1.135 11 I CB 1.995 39.862 38.000 -0.221 0.000 1.288 11 I HN 0.759 nan 8.210 nan 0.000 0.448 12 T N 1.414 115.978 114.554 0.016 0.000 2.943 12 T HA 0.641 4.990 4.350 -0.003 0.000 0.284 12 T C 0.786 175.510 174.700 0.039 0.000 1.015 12 T CA -0.087 62.023 62.100 0.018 0.000 1.042 12 T CB 1.719 70.550 68.868 -0.061 0.000 1.055 12 T HN 1.018 nan 8.240 nan 0.000 0.500 13 G N 0.563 109.389 108.800 0.044 0.000 2.182 13 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.248 13 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.248 13 G C -0.280 174.665 174.900 0.075 0.000 1.042 13 G CA 0.047 45.169 45.100 0.037 0.000 0.775 13 G HN 1.112 nan 8.290 nan 0.000 0.501 14 L N 0.044 121.340 121.223 0.122 0.000 2.268 14 L HA 0.752 5.090 4.340 -0.003 0.000 0.289 14 L C 0.917 177.821 176.870 0.057 0.000 1.064 14 L CA -0.439 54.479 54.840 0.130 0.000 0.824 14 L CB 0.741 42.928 42.059 0.212 0.000 1.202 14 L HN 0.095 nan 8.230 nan 0.000 0.433 15 L N 3.756 124.980 121.223 0.002 0.000 2.878 15 L HA 0.415 4.753 4.340 -0.003 0.000 0.253 15 L C 0.394 177.198 176.870 -0.109 0.000 1.135 15 L CA 0.435 55.227 54.840 -0.081 0.000 0.943 15 L CB 0.311 42.302 42.059 -0.114 0.000 1.307 15 L HN 0.776 nan 8.230 nan 0.000 0.545 16 S N -1.900 113.752 115.700 -0.079 0.000 2.656 16 S HA 0.124 4.593 4.470 -0.003 0.000 0.265 16 S C -0.318 174.169 174.600 -0.189 0.000 1.132 16 S CA -0.358 57.764 58.200 -0.131 0.000 0.819 16 S CB 0.418 63.540 63.200 -0.129 0.000 1.119 16 S HN 0.110 nan 8.310 nan 0.000 0.476 17 N N 0.084 118.581 118.700 -0.338 0.000 2.434 17 N HA 0.102 4.841 4.740 -0.003 0.000 0.196 17 N C 0.368 175.667 175.510 -0.351 0.000 1.183 17 N CA 0.026 52.662 53.050 -0.690 0.000 0.849 17 N CB -0.320 37.653 38.487 -0.856 0.000 0.992 17 N HN 0.647 nan 8.380 nan 0.000 0.460 18 K N -0.398 119.918 120.400 -0.140 0.000 2.374 18 K HA 0.225 4.543 4.320 -0.003 0.000 0.202 18 K C -0.239 176.378 176.600 0.029 0.000 1.040 18 K CA -0.230 56.038 56.287 -0.030 0.000 1.085 18 K CB 0.711 33.187 32.500 -0.039 0.000 0.873 18 K HN 0.020 nan 8.250 nan 0.000 0.539 19 S N 1.157 116.884 115.700 0.045 0.000 2.562 19 S HA 0.107 4.575 4.470 -0.003 0.000 0.281 19 S C 1.452 176.132 174.600 0.133 0.000 1.333 19 S CA -0.305 57.943 58.200 0.080 0.000 1.052 19 S CB 0.755 64.006 63.200 0.084 0.000 0.884 19 S HN 0.121 nan 8.310 nan 0.000 0.506 20 I N 2.125 122.755 120.570 0.100 0.000 2.118 20 I HA -0.295 3.873 4.170 -0.003 0.000 0.241 20 I C 2.632 178.820 176.117 0.117 0.000 1.070 20 I CA 1.611 62.972 61.300 0.103 0.000 1.327 20 I CB -0.648 37.401 38.000 0.081 0.000 1.034 20 I HN 0.831 nan 8.210 nan 0.000 0.405 21 A N -0.231 122.660 122.820 0.118 0.000 2.104 21 A HA -0.316 4.003 4.320 -0.003 0.000 0.223 21 A C 2.222 179.909 177.584 0.171 0.000 1.164 21 A CA 1.971 54.086 52.037 0.130 0.000 0.659 21 A CB -1.067 18.018 19.000 0.142 0.000 0.808 21 A HN 0.619 nan 8.150 nan 0.000 0.465 22 Y N 0.187 120.534 120.300 0.078 0.000 2.243 22 Y HA 0.124 4.672 4.550 -0.003 0.000 0.293 22 Y C 2.423 178.368 175.900 0.075 0.000 1.124 22 Y CA 1.128 59.287 58.100 0.098 0.000 1.159 22 Y CB -0.750 37.773 38.460 0.106 0.000 1.008 22 Y HN 0.220 nan 8.280 nan 0.000 0.527 23 G N 0.854 109.712 108.800 0.097 0.000 2.446 23 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.217 23 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.217 23 G C 1.733 176.599 174.900 -0.058 0.000 1.168 23 G CA 1.482 46.590 45.100 0.013 0.000 0.771 23 G HN 0.478 nan 8.290 nan 0.000 0.551 24 I N 1.510 122.066 120.570 -0.024 0.000 2.151 24 I HA -0.251 3.918 4.170 -0.003 0.000 0.243 24 I C 3.325 179.353 176.117 -0.147 0.000 1.080 24 I CA 1.152 62.428 61.300 -0.041 0.000 1.339 24 I CB -0.342 37.659 38.000 0.002 0.000 1.039 24 I HN 0.261 nan 8.210 nan 0.000 0.409 25 A N 0.692 123.358 122.820 -0.257 0.000 1.877 25 A HA -0.226 4.093 4.320 -0.003 0.000 0.216 25 A C 2.382 179.540 177.584 -0.711 0.000 1.186 25 A CA 1.660 53.353 52.037 -0.575 0.000 0.620 25 A CB -0.506 18.003 19.000 -0.817 0.000 0.822 25 A HN 0.288 nan 8.150 nan 0.000 0.443 26 K N -0.526 119.549 120.400 -0.541 0.000 1.991 26 K HA -0.164 4.155 4.320 -0.003 0.000 0.212 26 K C 2.410 178.967 176.600 -0.072 0.000 1.049 26 K CA 1.287 57.467 56.287 -0.179 0.000 0.932 26 K CB -0.476 31.925 32.500 -0.165 0.000 0.717 26 K HN 0.437 nan 8.250 nan 0.000 0.441 27 A N 1.514 124.284 122.820 -0.084 0.000 1.884 27 A HA -0.254 4.065 4.320 -0.003 0.000 0.219 27 A C 2.210 179.739 177.584 -0.092 0.000 1.197 27 A CA 2.234 54.243 52.037 -0.047 0.000 0.637 27 A CB -0.620 18.377 19.000 -0.004 0.000 0.827 27 A HN 0.269 nan 8.150 nan 0.000 0.450 28 M N -2.084 117.448 119.600 -0.113 0.000 2.175 28 M HA -0.124 4.355 4.480 -0.003 0.000 0.264 28 M C 2.291 178.526 176.300 -0.109 0.000 1.063 28 M CA 1.625 56.846 55.300 -0.132 0.000 1.119 28 M CB -0.498 32.030 32.600 -0.120 0.000 1.377 28 M HN 0.661 nan 8.290 nan 0.000 0.415 29 H N 0.499 119.482 119.070 -0.145 0.000 2.389 29 H HA -0.109 4.445 4.556 -0.003 0.000 0.299 29 H C 2.110 177.421 175.328 -0.028 0.000 1.081 29 H CA 1.491 57.520 56.048 -0.032 0.000 1.345 29 H CB -0.025 29.809 29.762 0.120 0.000 1.393 29 H HN 0.316 nan 8.280 nan 0.000 0.520 30 R N 0.546 121.073 120.500 0.046 0.000 2.115 30 R HA -0.078 4.261 4.340 -0.003 0.000 0.230 30 R C 1.098 177.304 176.300 -0.157 0.000 1.111 30 R CA 1.070 57.161 56.100 -0.015 0.000 0.976 30 R CB 0.198 30.503 30.300 0.008 0.000 0.870 30 R HN 0.202 nan 8.270 nan 0.000 0.445 31 E N -0.267 119.777 120.200 -0.261 0.000 2.476 31 E HA 0.071 4.420 4.350 -0.003 0.000 0.191 31 E C 0.392 176.803 176.600 -0.316 0.000 1.064 31 E CA 0.609 56.750 56.400 -0.432 0.000 0.866 31 E CB 0.566 29.747 29.700 -0.865 0.000 0.952 31 E HN 0.578 nan 8.360 nan 0.000 0.492 32 G N 1.212 109.860 108.800 -0.253 0.000 2.256 32 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.272 32 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.272 32 G C 0.295 175.086 174.900 -0.182 0.000 1.076 32 G CA 0.284 45.252 45.100 -0.220 0.000 0.882 32 G HN 0.454 nan 8.290 nan 0.000 0.497 33 A N -0.538 122.178 122.820 -0.173 0.000 2.295 33 A HA 0.795 5.114 4.320 -0.003 0.000 0.318 33 A C 0.315 177.861 177.584 -0.064 0.000 1.134 33 A CA -0.458 51.503 52.037 -0.126 0.000 0.827 33 A CB 0.803 19.730 19.000 -0.120 0.000 1.136 33 A HN 0.484 nan 8.150 nan 0.000 0.493 34 E N 0.576 120.748 120.200 -0.048 0.000 2.216 34 E HA 0.560 4.909 4.350 -0.003 0.000 0.279 34 E C -1.217 175.499 176.600 0.192 0.000 0.997 34 E CA -0.219 56.242 56.400 0.101 0.000 0.817 34 E CB 1.438 31.210 29.700 0.120 0.000 1.096 34 E HN 0.503 nan 8.360 nan 0.000 0.393 35 L N 1.523 122.922 121.223 0.294 0.000 2.381 35 L HA 0.762 5.101 4.340 -0.003 0.000 0.268 35 L C -0.568 176.347 176.870 0.074 0.000 0.997 35 L CA -0.970 53.948 54.840 0.130 0.000 0.818 35 L CB 1.954 43.954 42.059 -0.099 0.000 1.310 35 L HN 0.574 nan 8.230 nan 0.000 0.416 36 A N 1.950 124.667 122.820 -0.172 0.000 2.413 36 A HA 0.920 5.238 4.320 -0.003 0.000 0.307 36 A C -1.507 175.766 177.584 -0.519 0.000 1.087 36 A CA -0.350 51.514 52.037 -0.288 0.000 0.750 36 A CB 1.292 20.006 19.000 -0.475 0.000 1.296 36 A HN 0.477 nan 8.150 nan 0.000 0.423 37 F N 0.239 120.185 119.950 -0.008 0.000 2.551 37 F HA 0.590 5.115 4.527 -0.003 0.000 0.316 37 F C 0.900 176.704 175.800 0.006 0.000 1.089 37 F CA -0.256 57.761 58.000 0.028 0.000 0.915 37 F CB 2.645 41.699 39.000 0.089 0.000 1.186 37 F HN 0.650 nan 8.300 nan 0.000 0.456 38 T N -0.380 114.272 114.554 0.163 0.000 2.934 38 T HA 0.743 5.091 4.350 -0.003 0.000 0.283 38 T C -1.112 173.679 174.700 0.152 0.000 1.005 38 T CA -0.557 61.561 62.100 0.030 0.000 1.041 38 T CB 1.575 70.398 68.868 -0.076 0.000 1.042 38 T HN 0.623 nan 8.240 nan 0.000 0.505 39 Y N -0.279 120.053 120.300 0.053 0.000 2.552 39 Y HA 0.691 5.240 4.550 -0.003 0.000 0.337 39 Y C -0.910 175.033 175.900 0.071 0.000 1.094 39 Y CA -1.744 56.403 58.100 0.079 0.000 1.028 39 Y CB 0.922 39.438 38.460 0.094 0.000 1.321 39 Y HN 0.724 nan 8.280 nan 0.000 0.456 40 V N 1.138 121.229 119.914 0.296 0.000 2.850 40 V HA 1.009 5.127 4.120 -0.003 0.000 0.315 40 V C 0.747 177.018 176.094 0.295 0.000 1.064 40 V CA 0.087 62.503 62.300 0.194 0.000 0.979 40 V CB 0.773 32.673 31.823 0.129 0.000 1.039 40 V HN 2.017 nan 8.190 nan 0.000 0.452 41 G N 3.163 112.028 108.800 0.108 0.000 2.582 41 G HA2 -0.350 3.609 3.960 -0.003 0.000 0.300 41 G HA3 -0.350 3.609 3.960 -0.003 0.000 0.300 41 G C 0.352 175.188 174.900 -0.107 0.000 1.300 41 G CA 1.028 46.095 45.100 -0.055 0.000 0.959 41 G HN 1.192 nan 8.290 nan 0.000 0.548 42 Q N 0.025 119.560 119.800 -0.441 0.000 2.515 42 Q HA 0.291 4.629 4.340 -0.003 0.000 0.212 42 Q C 1.734 177.519 176.000 -0.359 0.000 0.970 42 Q CA 0.547 56.115 55.803 -0.392 0.000 0.941 42 Q CB -0.145 28.337 28.738 -0.427 0.000 0.998 42 Q HN 0.529 nan 8.270 nan 0.000 0.518 43 F N -0.314 119.614 119.950 -0.036 0.000 2.725 43 F HA 0.071 4.596 4.527 -0.003 0.000 0.303 43 F C 1.837 177.452 175.800 -0.308 0.000 1.167 43 F CA -0.137 57.806 58.000 -0.096 0.000 1.403 43 F CB 0.035 39.032 39.000 -0.006 0.000 1.077 43 F HN 0.054 nan 8.300 nan 0.000 0.537 44 K N 0.974 121.082 120.400 -0.487 0.000 2.034 44 K HA -0.278 4.040 4.320 -0.003 0.000 0.214 44 K C 1.969 178.322 176.600 -0.412 0.000 1.051 44 K CA 2.136 57.863 56.287 -0.934 0.000 0.931 44 K CB -0.242 31.814 32.500 -0.739 0.000 0.715 44 K HN 0.231 nan 8.250 nan 0.000 0.446 45 D N 0.163 120.431 120.400 -0.219 0.000 2.078 45 D HA -0.184 4.455 4.640 -0.003 0.000 0.193 45 D C 2.091 178.336 176.300 -0.092 0.000 0.990 45 D CA 1.199 55.122 54.000 -0.128 0.000 0.827 45 D CB -0.027 40.724 40.800 -0.082 0.000 0.975 45 D HN 0.172 nan 8.370 nan 0.000 0.451 46 R N 0.480 120.956 120.500 -0.041 0.000 2.154 46 R HA -0.205 4.133 4.340 -0.003 0.000 0.236 46 R C 2.420 178.679 176.300 -0.069 0.000 1.121 46 R CA 2.552 58.632 56.100 -0.033 0.000 0.915 46 R CB -0.754 29.560 30.300 0.022 0.000 0.856 46 R HN 0.077 nan 8.270 nan 0.000 0.431 47 V N 1.031 120.906 119.914 -0.065 0.000 2.407 47 V HA -0.214 3.904 4.120 -0.003 0.000 0.248 47 V C 2.220 178.246 176.094 -0.113 0.000 1.055 47 V CA 2.235 64.496 62.300 -0.065 0.000 1.049 47 V CB -0.652 31.189 31.823 0.030 0.000 0.662 47 V HN 0.458 nan 8.190 nan 0.000 0.455 48 E N -0.087 120.041 120.200 -0.120 0.000 2.209 48 E HA -0.215 4.133 4.350 -0.003 0.000 0.196 48 E C 2.287 178.821 176.600 -0.110 0.000 0.993 48 E CA 0.996 57.331 56.400 -0.108 0.000 0.819 48 E CB -0.055 29.583 29.700 -0.103 0.000 0.745 48 E HN 0.598 nan 8.360 nan 0.000 0.477 49 K N 0.296 120.633 120.400 -0.106 0.000 2.044 49 K HA -0.036 4.282 4.320 -0.003 0.000 0.204 49 K C 2.296 178.823 176.600 -0.122 0.000 1.049 49 K CA 0.435 56.661 56.287 -0.103 0.000 0.945 49 K CB -0.102 32.346 32.500 -0.088 0.000 0.724 49 K HN 0.117 nan 8.250 nan 0.000 0.440 50 L N 1.040 122.191 121.223 -0.121 0.000 2.012 50 L HA -0.242 4.097 4.340 -0.003 0.000 0.210 50 L C 2.769 179.572 176.870 -0.112 0.000 1.073 50 L CA 1.456 56.233 54.840 -0.105 0.000 0.748 50 L CB -0.386 41.626 42.059 -0.078 0.000 0.891 50 L HN 0.401 nan 8.230 nan 0.000 0.431 51 C N -2.686 116.495 119.300 -0.197 0.000 2.780 51 C HA 0.405 4.864 4.460 -0.003 0.000 0.267 51 C C 2.803 177.665 174.990 -0.214 0.000 1.266 51 C CA -0.546 58.323 59.018 -0.249 0.000 1.709 51 C CB -0.827 26.362 27.740 -0.919 0.000 1.975 51 C HN 0.418 nan 8.230 nan 0.000 0.582 52 A N 2.780 125.489 122.820 -0.186 0.000 2.067 52 A HA -0.301 4.018 4.320 -0.003 0.000 0.224 52 A C 2.185 179.660 177.584 -0.181 0.000 1.172 52 A CA 2.408 54.365 52.037 -0.133 0.000 0.662 52 A CB -0.835 18.095 19.000 -0.117 0.000 0.814 52 A HN 0.922 nan 8.150 nan 0.000 0.468 53 E N -1.650 118.318 120.200 -0.386 0.000 2.358 53 E HA -0.017 4.331 4.350 -0.003 0.000 0.195 53 E C 0.976 177.222 176.600 -0.589 0.000 1.010 53 E CA 0.585 56.680 56.400 -0.508 0.000 0.856 53 E CB -0.374 28.925 29.700 -0.669 0.000 0.795 53 E HN 0.705 nan 8.360 nan 0.000 0.504 54 F N 2.257 122.118 119.950 -0.149 0.000 2.692 54 F HA 0.173 4.698 4.527 -0.002 0.000 0.303 54 F C -0.104 175.792 175.800 0.159 0.000 1.114 54 F CA -0.628 57.292 58.000 -0.133 0.000 1.361 54 F CB -0.224 38.830 39.000 0.090 0.000 1.063 54 F HN -0.123 nan 8.300 nan 0.000 0.550 55 N N 0.779 119.603 118.700 0.207 0.000 2.666 55 N HA -0.168 4.570 4.740 -0.003 0.000 0.274 55 N C -2.630 173.046 175.510 0.276 0.000 1.043 55 N CA 0.055 53.227 53.050 0.203 0.000 0.782 55 N CB -1.602 37.002 38.487 0.196 0.000 0.912 55 N HN 0.206 nan 8.380 nan 0.000 0.556 56 P HA 0.010 nan 4.420 nan 0.000 0.264 56 P C 0.772 178.207 177.300 0.225 0.000 1.183 56 P CA 0.174 63.508 63.100 0.391 0.000 0.763 56 P CB 0.716 32.656 31.700 0.400 0.000 0.807 57 A N 2.925 125.862 122.820 0.195 0.000 2.066 57 A HA 0.302 4.620 4.320 -0.003 0.000 0.218 57 A C 1.043 178.551 177.584 -0.127 0.000 1.157 57 A CA 1.553 53.633 52.037 0.071 0.000 0.670 57 A CB -0.338 18.778 19.000 0.194 0.000 0.804 57 A HN 0.774 nan 8.150 nan 0.000 0.453 58 A N -1.818 120.933 122.820 -0.114 0.000 2.589 58 A HA 0.569 4.887 4.320 -0.003 0.000 0.296 58 A C -1.392 176.222 177.584 0.050 0.000 1.062 58 A CA -0.334 51.634 52.037 -0.115 0.000 0.686 58 A CB 1.097 19.912 19.000 -0.309 0.000 1.282 58 A HN 0.504 nan 8.150 nan 0.000 0.404 59 V N 2.444 122.410 119.914 0.086 0.000 2.409 59 V HA 0.567 4.686 4.120 -0.003 0.000 0.290 59 V C -0.617 175.614 176.094 0.229 0.000 1.017 59 V CA -0.142 62.278 62.300 0.199 0.000 0.841 59 V CB 0.933 32.871 31.823 0.192 0.000 1.003 59 V HN 0.734 nan 8.190 nan 0.000 0.426 60 L N 6.634 127.945 121.223 0.145 0.000 2.388 60 L HA 0.627 4.965 4.340 -0.003 0.000 0.264 60 L C -2.560 173.931 176.870 -0.631 0.000 0.998 60 L CA -1.998 52.788 54.840 -0.091 0.000 0.817 60 L CB 3.541 45.497 42.059 -0.171 0.000 1.338 60 L HN 0.360 nan 8.230 nan 0.000 0.414 61 P HA 0.062 nan 4.420 nan 0.000 0.276 61 P C -0.975 176.002 177.300 -0.540 0.000 1.230 61 P CA -0.268 62.149 63.100 -1.139 0.000 0.776 61 P CB 1.237 32.579 31.700 -0.597 0.000 0.888 62 C N 4.228 123.269 119.300 -0.433 0.000 2.892 62 C HA 0.227 4.685 4.460 -0.003 0.000 0.360 62 C C -0.613 174.300 174.990 -0.128 0.000 1.054 62 C CA -0.567 58.313 59.018 -0.230 0.000 1.326 62 C CB -0.269 27.342 27.740 -0.214 0.000 1.806 62 C HN 0.595 nan 8.230 nan 0.000 0.490 63 D N 3.420 123.769 120.400 -0.085 0.000 2.365 63 D HA 0.150 4.788 4.640 -0.003 0.000 0.237 63 D C 1.358 177.657 176.300 -0.003 0.000 1.190 63 D CA 0.066 54.046 54.000 -0.032 0.000 0.867 63 D CB 1.670 42.456 40.800 -0.025 0.000 1.050 63 D HN 0.658 nan 8.370 nan 0.000 0.491 64 V N 2.755 122.681 119.914 0.020 0.000 3.383 64 V HA -0.059 4.060 4.120 -0.003 0.000 0.272 64 V C 1.722 177.884 176.094 0.112 0.000 1.181 64 V CA 0.578 62.918 62.300 0.067 0.000 1.171 64 V CB -0.757 31.121 31.823 0.092 0.000 0.800 64 V HN 0.569 nan 8.190 nan 0.000 0.515 65 I N 0.318 120.936 120.570 0.080 0.000 3.030 65 I HA 0.067 4.235 4.170 -0.003 0.000 0.270 65 I C 1.393 177.556 176.117 0.078 0.000 1.211 65 I CA 0.896 62.248 61.300 0.088 0.000 1.479 65 I CB 0.191 38.221 38.000 0.049 0.000 1.105 65 I HN 0.445 nan 8.210 nan 0.000 0.447 66 S N 0.987 116.721 115.700 0.057 0.000 2.423 66 S HA 0.119 4.588 4.470 -0.003 0.000 0.317 66 S C 0.659 175.296 174.600 0.062 0.000 1.065 66 S CA -0.641 57.586 58.200 0.045 0.000 1.111 66 S CB 0.690 63.900 63.200 0.016 0.000 0.968 66 S HN 0.087 nan 8.310 nan 0.000 0.474 67 D N 3.469 123.916 120.400 0.079 0.000 2.133 67 D HA -0.192 4.447 4.640 -0.003 0.000 0.192 67 D C 1.897 178.236 176.300 0.064 0.000 1.001 67 D CA 1.883 55.938 54.000 0.091 0.000 0.844 67 D CB -0.080 40.771 40.800 0.085 0.000 0.944 67 D HN 0.841 nan 8.370 nan 0.000 0.447 68 Q N 0.852 120.678 119.800 0.042 0.000 2.167 68 Q HA -0.111 4.227 4.340 -0.003 0.000 0.202 68 Q C 1.744 177.752 176.000 0.014 0.000 0.970 68 Q CA 1.424 57.244 55.803 0.028 0.000 0.855 68 Q CB -0.141 28.608 28.738 0.018 0.000 0.911 68 Q HN 0.296 nan 8.270 nan 0.000 0.438 69 E N 0.080 120.281 120.200 0.002 0.000 2.072 69 E HA -0.124 4.224 4.350 -0.003 0.000 0.191 69 E C 2.018 178.594 176.600 -0.040 0.000 0.985 69 E CA 1.292 57.672 56.400 -0.033 0.000 0.801 69 E CB -0.120 29.550 29.700 -0.049 0.000 0.750 69 E HN 0.492 nan 8.360 nan 0.000 0.452 70 I N 1.178 121.750 120.570 0.004 0.000 2.163 70 I HA -0.312 3.857 4.170 -0.003 0.000 0.243 70 I C 2.441 178.622 176.117 0.107 0.000 1.085 70 I CA 1.280 62.606 61.300 0.042 0.000 1.347 70 I CB -0.205 37.857 38.000 0.104 0.000 1.044 70 I HN 0.013 nan 8.210 nan 0.000 0.408 71 K N 0.699 121.160 120.400 0.102 0.000 2.020 71 K HA -0.231 4.087 4.320 -0.003 0.000 0.212 71 K C 1.764 178.415 176.600 0.084 0.000 1.050 71 K CA 2.045 58.402 56.287 0.117 0.000 0.929 71 K CB -0.207 32.337 32.500 0.072 0.000 0.714 71 K HN 0.288 nan 8.250 nan 0.000 0.443 72 D N 0.876 121.286 120.400 0.018 0.000 2.178 72 D HA -0.175 4.463 4.640 -0.003 0.000 0.201 72 D C 1.768 178.025 176.300 -0.072 0.000 0.980 72 D CA 0.572 54.560 54.000 -0.019 0.000 0.842 72 D CB -0.164 40.612 40.800 -0.039 0.000 0.948 72 D HN 0.128 nan 8.370 nan 0.000 0.472 73 L N 0.034 121.173 121.223 -0.140 0.000 1.989 73 L HA -0.209 4.130 4.340 -0.003 0.000 0.211 73 L C 2.026 178.677 176.870 -0.365 0.000 1.071 73 L CA 1.742 56.385 54.840 -0.328 0.000 0.749 73 L CB -0.669 41.088 42.059 -0.502 0.000 0.890 73 L HN -0.060 nan 8.230 nan 0.000 0.431 74 F N -0.713 119.214 119.950 -0.039 0.000 2.325 74 F HA -0.089 4.437 4.527 -0.003 0.000 0.299 74 F C 2.487 178.276 175.800 -0.019 0.000 1.090 74 F CA 0.712 58.697 58.000 -0.025 0.000 1.392 74 F CB -0.894 38.096 39.000 -0.016 0.000 1.053 74 F HN -0.145 nan 8.300 nan 0.000 0.521 75 V N -0.041 119.943 119.914 0.117 0.000 2.287 75 V HA -0.254 3.864 4.120 -0.003 0.000 0.248 75 V C 2.392 178.498 176.094 0.019 0.000 1.053 75 V CA 1.932 64.268 62.300 0.061 0.000 1.027 75 V CB -0.349 31.495 31.823 0.035 0.000 0.646 75 V HN 0.257 nan 8.190 nan 0.000 0.447 76 E N -0.568 119.616 120.200 -0.027 0.000 2.051 76 E HA -0.125 4.224 4.350 -0.003 0.000 0.189 76 E C 2.107 178.656 176.600 -0.085 0.000 0.979 76 E CA 0.739 57.104 56.400 -0.058 0.000 0.803 76 E CB -0.456 29.195 29.700 -0.082 0.000 0.761 76 E HN 0.392 nan 8.360 nan 0.000 0.451 77 L N 1.106 122.257 121.223 -0.121 0.000 2.129 77 L HA -0.097 4.241 4.340 -0.003 0.000 0.212 77 L C 2.149 179.008 176.870 -0.018 0.000 1.087 77 L CA 2.042 56.790 54.840 -0.154 0.000 0.757 77 L CB -0.928 41.042 42.059 -0.147 0.000 0.896 77 L HN 0.159 nan 8.230 nan 0.000 0.434 78 G N -1.252 107.585 108.800 0.062 0.000 2.432 78 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.219 78 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.219 78 G C 1.670 176.613 174.900 0.072 0.000 1.135 78 G CA 0.690 45.852 45.100 0.103 0.000 0.767 78 G HN 0.420 nan 8.290 nan 0.000 0.550 79 K N -0.175 120.241 120.400 0.027 0.000 2.217 79 K HA 0.072 4.390 4.320 -0.003 0.000 0.202 79 K C 2.257 178.868 176.600 0.018 0.000 1.051 79 K CA 0.642 56.940 56.287 0.019 0.000 0.952 79 K CB 0.107 32.605 32.500 -0.003 0.000 0.736 79 K HN 0.257 nan 8.250 nan 0.000 0.453 80 V N -0.408 119.492 119.914 -0.024 0.000 2.992 80 V HA -0.007 4.112 4.120 -0.003 0.000 0.250 80 V C 0.184 176.359 176.094 0.135 0.000 1.090 80 V CA 0.468 62.731 62.300 -0.061 0.000 1.101 80 V CB -0.000 31.644 31.823 -0.299 0.000 0.743 80 V HN 0.272 nan 8.190 nan 0.000 0.468 81 W N -0.300 121.012 121.300 0.019 0.000 2.819 81 W HA 0.434 5.093 4.660 -0.003 0.000 0.337 81 W C 0.683 177.212 176.519 0.017 0.000 1.077 81 W CA -1.693 55.662 57.345 0.017 0.000 1.226 81 W CB 1.257 30.728 29.460 0.017 0.000 1.419 81 W HN -0.048 nan 8.180 nan 0.000 0.502 82 D N 0.816 121.339 120.400 0.204 0.000 2.133 82 D HA -0.026 4.613 4.640 -0.003 0.000 0.195 82 D C 1.002 177.345 176.300 0.072 0.000 0.997 82 D CA 2.063 56.115 54.000 0.087 0.000 0.840 82 D CB 0.332 41.140 40.800 0.014 0.000 0.947 82 D HN 0.457 nan 8.370 nan 0.000 0.452 83 G N -1.770 107.068 108.800 0.064 0.000 2.561 83 G HA2 0.466 4.424 3.960 -0.003 0.000 0.310 83 G HA3 0.466 4.424 3.960 -0.003 0.000 0.310 83 G C -2.118 172.806 174.900 0.040 0.000 1.292 83 G CA -0.444 44.682 45.100 0.042 0.000 0.811 83 G HN 0.180 nan 8.290 nan 0.000 0.482 84 L N -0.405 120.823 121.223 0.008 0.000 2.455 84 L HA 0.689 5.027 4.340 -0.003 0.000 0.264 84 L C -0.433 176.402 176.870 -0.058 0.000 0.968 84 L CA -0.562 54.284 54.840 0.011 0.000 0.827 84 L CB 2.218 44.377 42.059 0.168 0.000 1.317 84 L HN 0.543 nan 8.230 nan 0.000 0.407 85 D N 2.627 122.959 120.400 -0.114 0.000 2.394 85 D HA 0.432 5.070 4.640 -0.003 0.000 0.226 85 D C -0.108 176.158 176.300 -0.056 0.000 0.990 85 D CA 1.044 54.982 54.000 -0.103 0.000 0.902 85 D CB 1.068 41.777 40.800 -0.151 0.000 1.038 85 D HN 0.582 nan 8.370 nan 0.000 0.499 86 A N 0.206 123.008 122.820 -0.030 0.000 2.594 86 A HA 0.654 4.973 4.320 -0.003 0.000 0.295 86 A C -1.457 176.153 177.584 0.044 0.000 1.071 86 A CA -0.547 51.491 52.037 0.002 0.000 0.685 86 A CB 1.397 20.392 19.000 -0.008 0.000 1.285 86 A HN 0.007 nan 8.150 nan 0.000 0.405 87 I N 1.607 122.208 120.570 0.053 0.000 2.389 87 I HA 0.403 4.572 4.170 -0.003 0.000 0.288 87 I C -0.843 175.337 176.117 0.104 0.000 0.999 87 I CA -0.956 60.391 61.300 0.078 0.000 1.129 87 I CB 1.983 40.022 38.000 0.065 0.000 1.288 87 I HN 0.331 nan 8.210 nan 0.000 0.444 88 V N 5.505 125.476 119.914 0.095 0.000 2.350 88 V HA 0.217 4.335 4.120 -0.003 0.000 0.276 88 V C 0.045 176.247 176.094 0.181 0.000 1.028 88 V CA -0.555 61.824 62.300 0.130 0.000 0.860 88 V CB 1.004 32.868 31.823 0.068 0.000 0.990 88 V HN 0.606 nan 8.190 nan 0.000 0.453 89 H N 4.110 123.293 119.070 0.189 0.000 2.685 89 H HA 0.370 4.924 4.556 -0.002 0.000 0.286 89 H C -0.250 175.169 175.328 0.153 0.000 1.102 89 H CA -0.027 56.150 56.048 0.215 0.000 1.254 89 H CB 1.527 31.557 29.762 0.447 0.000 1.397 89 H HN 0.605 nan 8.280 nan 0.000 0.473 90 S N 7.160 122.847 115.700 -0.022 0.000 2.256 90 S HA 0.373 4.842 4.470 -0.003 0.000 0.210 90 S C -0.414 174.157 174.600 -0.048 0.000 1.329 90 S CA -0.581 57.642 58.200 0.038 0.000 1.267 90 S CB -0.755 62.479 63.200 0.057 0.000 1.086 90 S HN 0.571 nan 8.310 nan 0.000 0.468 91 I N 2.451 122.926 120.570 -0.159 0.000 2.418 91 I HA 0.711 4.880 4.170 -0.003 0.000 0.287 91 I C -0.234 175.955 176.117 0.120 0.000 1.008 91 I CA -0.711 60.527 61.300 -0.104 0.000 1.104 91 I CB 1.853 39.669 38.000 -0.308 0.000 1.264 91 I HN 0.409 nan 8.210 nan 0.000 0.438 92 A N 6.208 129.104 122.820 0.128 0.000 2.486 92 A HA 0.879 5.198 4.320 -0.003 0.000 0.300 92 A C -1.707 176.006 177.584 0.216 0.000 1.048 92 A CA -0.411 51.716 52.037 0.149 0.000 0.696 92 A CB 1.894 20.954 19.000 0.101 0.000 1.278 92 A HN 0.583 nan 8.150 nan 0.000 0.405 93 F N 1.001 120.957 119.950 0.010 0.000 2.650 93 F HA 0.712 5.237 4.527 -0.002 0.000 0.310 93 F C -0.547 175.237 175.800 -0.026 0.000 1.112 93 F CA 0.081 58.080 58.000 -0.001 0.000 0.986 93 F CB 1.811 40.824 39.000 0.021 0.000 1.285 93 F HN 1.110 nan 8.300 nan 0.000 0.440 94 A N 5.508 127.635 122.820 -1.154 0.000 2.449 94 A HA 0.860 5.179 4.320 -0.003 0.000 0.302 94 A C -3.061 173.766 177.584 -1.262 0.000 1.048 94 A CA -1.926 49.577 52.037 -0.891 0.000 0.708 94 A CB 1.587 20.301 19.000 -0.477 0.000 1.274 94 A HN 0.432 nan 8.150 nan 0.000 0.410 95 P HA 0.193 nan 4.420 nan 0.000 0.268 95 P C 0.705 177.879 177.300 -0.210 0.000 1.208 95 P CA -0.126 62.824 63.100 -0.251 0.000 0.777 95 P CB 0.622 32.317 31.700 -0.008 0.000 0.875 96 R N 2.346 122.800 120.500 -0.077 0.000 2.081 96 R HA -0.160 4.179 4.340 -0.003 0.000 0.235 96 R C 1.540 177.819 176.300 -0.035 0.000 1.131 96 R CA 2.020 58.090 56.100 -0.049 0.000 0.960 96 R CB -1.028 29.281 30.300 0.015 0.000 0.856 96 R HN 0.594 nan 8.270 nan 0.000 0.436 97 D N -0.388 120.004 120.400 -0.014 0.000 2.354 97 D HA -0.177 4.461 4.640 -0.003 0.000 0.216 97 D C 0.802 177.092 176.300 -0.016 0.000 0.970 97 D CA 0.909 54.905 54.000 -0.007 0.000 0.905 97 D CB -0.142 40.660 40.800 0.005 0.000 0.903 97 D HN 0.226 nan 8.370 nan 0.000 0.508 98 Q N -0.579 119.199 119.800 -0.037 0.000 2.360 98 Q HA 0.264 4.603 4.340 -0.003 0.000 0.202 98 Q C 1.220 177.214 176.000 -0.011 0.000 0.915 98 Q CA 0.120 55.907 55.803 -0.027 0.000 0.943 98 Q CB 0.804 29.509 28.738 -0.055 0.000 1.064 98 Q HN 0.448 nan 8.270 nan 0.000 0.511 99 L N 0.257 121.472 121.223 -0.015 0.000 3.259 99 L HA 0.171 4.510 4.340 -0.003 0.000 0.292 99 L C -0.043 176.847 176.870 0.033 0.000 1.219 99 L CA 0.166 55.006 54.840 0.000 0.000 1.035 99 L CB 0.736 42.767 42.059 -0.046 0.000 1.424 99 L HN 0.102 nan 8.230 nan 0.000 0.603 100 E N -0.141 120.078 120.200 0.033 0.000 3.898 100 E HA 0.612 4.961 4.350 -0.003 0.000 0.219 100 E C 0.098 176.725 176.600 0.044 0.000 1.207 100 E CA -0.355 56.068 56.400 0.038 0.000 1.240 100 E CB 1.027 30.742 29.700 0.025 0.000 1.239 100 E HN 0.123 nan 8.360 nan 0.000 0.422 101 G N 1.504 110.342 108.800 0.064 0.000 2.368 101 G HA2 -0.057 3.902 3.960 -0.003 0.000 0.269 101 G HA3 -0.057 3.902 3.960 -0.003 0.000 0.269 101 G C -1.508 173.448 174.900 0.093 0.000 1.291 101 G CA -1.043 44.096 45.100 0.065 0.000 0.903 101 G HN 0.267 nan 8.290 nan 0.000 0.483 102 N N -0.069 118.679 118.700 0.081 0.000 2.468 102 N HA 0.264 5.002 4.740 -0.003 0.000 0.265 102 N C 1.256 176.843 175.510 0.128 0.000 1.199 102 N CA 0.122 53.236 53.050 0.107 0.000 0.928 102 N CB 0.300 38.830 38.487 0.072 0.000 1.059 102 N HN 0.570 nan 8.380 nan 0.000 0.467 103 F N 5.443 125.421 119.950 0.046 0.000 2.087 103 F HA -0.216 4.310 4.527 -0.002 0.000 0.299 103 F C 1.489 177.316 175.800 0.046 0.000 1.100 103 F CA 1.527 59.558 58.000 0.051 0.000 1.226 103 F CB -0.049 38.989 39.000 0.064 0.000 0.983 103 F HN 0.579 nan 8.300 nan 0.000 0.479 104 I N 0.575 121.043 120.570 -0.170 0.000 2.439 104 I HA -0.204 3.964 4.170 -0.003 0.000 0.251 104 I C 1.872 177.873 176.117 -0.194 0.000 1.139 104 I CA 1.208 62.340 61.300 -0.279 0.000 1.438 104 I CB -1.415 36.556 38.000 -0.049 0.000 1.085 104 I HN 0.166 nan 8.210 nan 0.000 0.427 105 D N 0.518 120.860 120.400 -0.097 0.000 2.117 105 D HA -0.144 4.495 4.640 -0.003 0.000 0.197 105 D C 2.366 178.609 176.300 -0.094 0.000 0.987 105 D CA 1.182 55.140 54.000 -0.070 0.000 0.829 105 D CB -0.380 40.405 40.800 -0.024 0.000 0.961 105 D HN 0.288 nan 8.370 nan 0.000 0.460 106 C N 0.485 119.720 119.300 -0.108 0.000 2.466 106 C HA 0.066 4.524 4.460 -0.003 0.000 0.278 106 C C 1.537 176.452 174.990 -0.124 0.000 1.288 106 C CA -0.503 58.464 59.018 -0.087 0.000 1.722 106 C CB -0.135 27.582 27.740 -0.039 0.000 2.017 106 C HN 0.080 nan 8.230 nan 0.000 0.488 107 V N 2.463 122.221 119.914 -0.259 0.000 2.740 107 V HA 0.379 4.497 4.120 -0.003 0.000 0.303 107 V C 0.407 176.427 176.094 -0.123 0.000 1.054 107 V CA 1.081 63.244 62.300 -0.228 0.000 1.106 107 V CB 1.051 32.548 31.823 -0.542 0.000 0.957 107 V HN 0.705 nan 8.190 nan 0.000 0.486 108 T N 3.242 117.785 114.554 -0.018 0.000 2.883 108 T HA 0.434 4.782 4.350 -0.003 0.000 0.296 108 T C 0.734 175.465 174.700 0.051 0.000 1.117 108 T CA -0.597 61.501 62.100 -0.003 0.000 1.006 108 T CB 1.619 70.493 68.868 0.010 0.000 1.191 108 T HN 0.589 nan 8.240 nan 0.000 0.508 109 R N 0.295 120.808 120.500 0.021 0.000 2.070 109 R HA -0.105 4.234 4.340 -0.003 0.000 0.233 109 R C 2.213 178.581 176.300 0.114 0.000 1.137 109 R CA 1.988 58.114 56.100 0.044 0.000 0.945 109 R CB -0.302 30.001 30.300 0.005 0.000 0.845 109 R HN 0.909 nan 8.270 nan 0.000 0.430 110 E N -0.986 119.265 120.200 0.084 0.000 2.077 110 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 110 E C 1.790 178.466 176.600 0.126 0.000 0.989 110 E CA 1.295 57.752 56.400 0.095 0.000 0.800 110 E CB -0.218 29.524 29.700 0.070 0.000 0.746 110 E HN 0.526 nan 8.360 nan 0.000 0.452 111 G N 0.680 109.553 108.800 0.121 0.000 2.480 111 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.216 111 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.216 111 G C 1.375 176.379 174.900 0.174 0.000 1.200 111 G CA 0.731 45.901 45.100 0.117 0.000 0.782 111 G HN 0.378 nan 8.290 nan 0.000 0.554 112 F N 2.128 122.127 119.950 0.082 0.000 2.147 112 F HA -0.228 4.297 4.527 -0.003 0.000 0.301 112 F C 3.028 178.980 175.800 0.254 0.000 1.084 112 F CA 2.297 60.400 58.000 0.171 0.000 1.268 112 F CB 0.016 39.087 39.000 0.118 0.000 1.009 112 F HN 0.283 nan 8.300 nan 0.000 0.486 113 S N -0.201 115.688 115.700 0.316 0.000 2.421 113 S HA -0.052 4.416 4.470 -0.003 0.000 0.224 113 S C 2.092 176.790 174.600 0.164 0.000 1.035 113 S CA 0.790 59.119 58.200 0.215 0.000 0.953 113 S CB -0.738 62.563 63.200 0.169 0.000 0.810 113 S HN 0.429 nan 8.310 nan 0.000 0.497 114 I N 2.462 123.124 120.570 0.153 0.000 2.118 114 I HA -0.222 3.946 4.170 -0.003 0.000 0.241 114 I C 3.130 179.341 176.117 0.157 0.000 1.070 114 I CA 1.470 62.867 61.300 0.162 0.000 1.327 114 I CB -0.872 37.240 38.000 0.187 0.000 1.034 114 I HN 0.484 nan 8.210 nan 0.000 0.405 115 A N 0.000 122.868 122.820 0.079 0.000 1.917 115 A HA -0.289 4.029 4.320 -0.003 0.000 0.219 115 A C 2.037 179.571 177.584 -0.084 0.000 1.182 115 A CA 2.117 54.125 52.037 -0.047 0.000 0.633 115 A CB -1.040 17.850 19.000 -0.183 0.000 0.819 115 A HN 0.486 nan 8.150 nan 0.000 0.448 116 H N -1.543 117.477 119.070 -0.084 0.000 2.403 116 H HA -0.014 4.541 4.556 -0.003 0.000 0.298 116 H C 1.965 177.340 175.328 0.077 0.000 1.059 116 H CA 1.351 57.363 56.048 -0.060 0.000 1.363 116 H CB -0.089 29.596 29.762 -0.129 0.000 1.410 116 H HN 0.558 nan 8.280 nan 0.000 0.528 117 D N 0.303 120.839 120.400 0.227 0.000 2.106 117 D HA -0.150 4.488 4.640 -0.003 0.000 0.191 117 D C 1.966 178.438 176.300 0.287 0.000 0.997 117 D CA 1.458 55.609 54.000 0.251 0.000 0.834 117 D CB -0.094 40.809 40.800 0.172 0.000 0.956 117 D HN 0.325 nan 8.370 nan 0.000 0.448 118 I N -0.430 120.277 120.570 0.227 0.000 2.277 118 I HA -0.149 4.019 4.170 -0.003 0.000 0.243 118 I C 2.190 178.449 176.117 0.237 0.000 1.094 118 I CA 0.760 62.197 61.300 0.228 0.000 1.393 118 I CB -0.203 37.939 38.000 0.237 0.000 1.078 118 I HN -0.046 nan 8.210 nan 0.000 0.417 119 S N 0.239 116.041 115.700 0.170 0.000 2.446 119 S HA 0.148 4.617 4.470 -0.003 0.000 0.225 119 S C 1.737 176.398 174.600 0.101 0.000 1.016 119 S CA 0.968 59.251 58.200 0.138 0.000 0.943 119 S CB 0.295 63.500 63.200 0.009 0.000 0.786 119 S HN 0.523 nan 8.310 nan 0.000 0.508 120 A N -0.175 122.705 122.820 0.100 0.000 1.989 120 A HA 0.324 4.643 4.320 -0.003 0.000 0.201 120 A C 1.654 179.325 177.584 0.145 0.000 1.720 120 A CA 0.044 52.125 52.037 0.075 0.000 0.956 120 A CB -1.017 18.028 19.000 0.076 0.000 1.094 120 A HN 0.350 nan 8.150 nan 0.000 0.561 121 Y N 2.636 123.004 120.300 0.114 0.000 2.081 121 Y HA -0.301 4.247 4.550 -0.003 0.000 0.280 121 Y C 2.808 178.792 175.900 0.140 0.000 1.163 121 Y CA 2.552 60.722 58.100 0.117 0.000 1.135 121 Y CB -0.614 37.907 38.460 0.103 0.000 0.970 121 Y HN 0.414 nan 8.280 nan 0.000 0.498 122 S N -0.279 115.408 115.700 -0.022 0.000 2.434 122 S HA -0.359 4.110 4.470 -0.003 0.000 0.243 122 S C 1.967 176.557 174.600 -0.018 0.000 1.045 122 S CA 1.626 59.817 58.200 -0.014 0.000 1.019 122 S CB -1.645 61.716 63.200 0.269 0.000 0.811 122 S HN 0.564 nan 8.310 nan 0.000 0.485 123 F N 2.714 122.544 119.950 -0.200 0.000 2.084 123 F HA 0.168 4.694 4.527 -0.002 0.000 0.296 123 F C 2.662 178.350 175.800 -0.188 0.000 1.111 123 F CA 1.038 58.879 58.000 -0.265 0.000 1.224 123 F CB -1.051 37.670 39.000 -0.464 0.000 0.991 123 F HN 0.284 nan 8.300 nan 0.000 0.471 124 A N 0.424 123.169 122.820 -0.126 0.000 1.940 124 A HA -0.150 4.169 4.320 -0.003 0.000 0.219 124 A C 2.381 179.765 177.584 -0.334 0.000 1.176 124 A CA 1.991 53.910 52.037 -0.198 0.000 0.631 124 A CB -1.617 17.330 19.000 -0.088 0.000 0.814 124 A HN 0.527 nan 8.150 nan 0.000 0.446 125 A N -0.349 122.138 122.820 -0.556 0.000 1.902 125 A HA -0.058 4.260 4.320 -0.003 0.000 0.217 125 A C 2.207 179.689 177.584 -0.171 0.000 1.181 125 A CA 1.550 53.326 52.037 -0.435 0.000 0.623 125 A CB -0.563 18.111 19.000 -0.543 0.000 0.818 125 A HN 0.483 nan 8.150 nan 0.000 0.443 126 L N -0.991 120.144 121.223 -0.145 0.000 2.005 126 L HA -0.173 4.165 4.340 -0.003 0.000 0.207 126 L C 3.180 179.944 176.870 -0.176 0.000 1.072 126 L CA 1.028 55.862 54.840 -0.010 0.000 0.744 126 L CB -0.781 41.296 42.059 0.030 0.000 0.895 126 L HN 0.453 nan 8.230 nan 0.000 0.433 127 A N 0.342 122.969 122.820 -0.322 0.000 1.896 127 A HA -0.350 3.968 4.320 -0.003 0.000 0.220 127 A C 2.344 179.767 177.584 -0.270 0.000 1.206 127 A CA 2.520 54.363 52.037 -0.322 0.000 0.647 127 A CB -0.718 18.081 19.000 -0.336 0.000 0.828 127 A HN 0.344 nan 8.150 nan 0.000 0.455 128 K N -1.120 119.155 120.400 -0.209 0.000 2.000 128 K HA -0.235 4.083 4.320 -0.003 0.000 0.218 128 K C 1.978 178.446 176.600 -0.220 0.000 1.053 128 K CA 1.977 58.169 56.287 -0.157 0.000 0.946 128 K CB -0.155 32.295 32.500 -0.085 0.000 0.723 128 K HN 0.471 nan 8.250 nan 0.000 0.446 129 E N -1.129 118.912 120.200 -0.264 0.000 2.170 129 E HA -0.042 4.306 4.350 -0.003 0.000 0.191 129 E C 1.810 177.861 176.600 -0.914 0.000 0.981 129 E CA 1.043 57.245 56.400 -0.329 0.000 0.830 129 E CB 0.084 29.785 29.700 0.001 0.000 0.775 129 E HN 0.519 nan 8.360 nan 0.000 0.470 130 G N 0.971 108.864 108.800 -1.511 0.000 2.985 130 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.209 130 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.209 130 G C 1.497 176.017 174.900 -0.633 0.000 1.165 130 G CA -0.011 44.049 45.100 -1.732 0.000 0.776 130 G HN 0.121 nan 8.290 nan 0.000 0.541 131 R N 0.542 120.785 120.500 -0.429 0.000 2.094 131 R HA -0.142 4.197 4.340 -0.003 0.000 0.239 131 R C 2.505 178.699 176.300 -0.176 0.000 1.137 131 R CA 1.951 57.908 56.100 -0.238 0.000 0.943 131 R CB -0.561 29.634 30.300 -0.176 0.000 0.850 131 R HN 0.259 nan 8.270 nan 0.000 0.433 132 S N -0.151 115.445 115.700 -0.173 0.000 2.402 132 S HA -0.132 4.336 4.470 -0.003 0.000 0.233 132 S C 1.811 176.368 174.600 -0.071 0.000 1.030 132 S CA 1.593 59.731 58.200 -0.103 0.000 1.003 132 S CB -0.082 63.066 63.200 -0.086 0.000 0.813 132 S HN 0.389 nan 8.310 nan 0.000 0.477 133 M N -0.320 119.234 119.600 -0.077 0.000 2.558 133 M HA 0.149 4.628 4.480 -0.003 0.000 0.255 133 M C 1.469 177.756 176.300 -0.021 0.000 1.113 133 M CA 0.703 55.997 55.300 -0.010 0.000 1.097 133 M CB -0.151 32.487 32.600 0.064 0.000 1.426 133 M HN 0.340 nan 8.290 nan 0.000 0.488 134 M N -0.788 118.779 119.600 -0.055 0.000 2.371 134 M HA 0.118 4.597 4.480 -0.003 0.000 0.246 134 M C 0.373 176.642 176.300 -0.051 0.000 1.103 134 M CA 0.077 55.345 55.300 -0.053 0.000 1.010 134 M CB 0.090 32.651 32.600 -0.066 0.000 1.457 134 M HN -0.081 nan 8.290 nan 0.000 0.486 135 K N 2.534 122.904 120.400 -0.049 0.000 2.466 135 K HA -0.048 4.271 4.320 -0.003 0.000 0.278 135 K C -0.474 176.104 176.600 -0.037 0.000 1.048 135 K CA 0.669 56.930 56.287 -0.042 0.000 1.088 135 K CB -0.328 32.149 32.500 -0.037 0.000 0.884 135 K HN 0.297 nan 8.250 nan 0.000 0.478 136 N N 3.115 121.793 118.700 -0.036 0.000 2.614 136 N HA -0.255 4.484 4.740 -0.003 0.000 0.276 136 N C -0.737 174.750 175.510 -0.037 0.000 1.119 136 N CA 0.974 54.004 53.050 -0.034 0.000 0.742 136 N CB -0.518 37.952 38.487 -0.028 0.000 0.900 136 N HN 0.685 nan 8.380 nan 0.000 0.549 137 R N -0.058 120.417 120.500 -0.043 0.000 2.522 137 R HA 0.212 4.550 4.340 -0.003 0.000 0.418 137 R C -0.365 175.903 176.300 -0.053 0.000 0.973 137 R CA -0.556 55.515 56.100 -0.049 0.000 1.096 137 R CB -0.820 29.446 30.300 -0.056 0.000 1.449 137 R HN 0.278 nan 8.270 nan 0.000 0.622 138 N N 0.735 119.406 118.700 -0.048 0.000 2.716 138 N HA -0.244 4.495 4.740 -0.003 0.000 0.250 138 N C -0.095 175.381 175.510 -0.056 0.000 1.033 138 N CA 0.431 53.450 53.050 -0.051 0.000 0.727 138 N CB -0.335 38.120 38.487 -0.055 0.000 0.950 138 N HN 0.684 nan 8.380 nan 0.000 0.541 139 A N 0.164 122.952 122.820 -0.052 0.000 2.313 139 A HA 0.679 4.997 4.320 -0.003 0.000 0.261 139 A C 0.383 177.941 177.584 -0.043 0.000 1.090 139 A CA 0.141 52.147 52.037 -0.051 0.000 0.807 139 A CB 0.686 19.656 19.000 -0.050 0.000 1.055 139 A HN 0.264 nan 8.150 nan 0.000 0.492 140 S N 0.007 115.687 115.700 -0.034 0.000 2.549 140 S HA 0.723 5.191 4.470 -0.003 0.000 0.280 140 S C -0.699 173.907 174.600 0.010 0.000 1.109 140 S CA -0.632 57.558 58.200 -0.016 0.000 0.905 140 S CB 1.483 64.668 63.200 -0.026 0.000 1.081 140 S HN 0.623 nan 8.310 nan 0.000 0.477 141 M N 2.105 121.733 119.600 0.047 0.000 2.465 141 M HA 0.621 5.099 4.480 -0.003 0.000 0.316 141 M C -1.474 174.942 176.300 0.194 0.000 1.121 141 M CA -0.833 54.533 55.300 0.111 0.000 0.934 141 M CB 2.186 34.840 32.600 0.090 0.000 1.692 141 M HN 0.421 nan 8.290 nan 0.000 0.444 142 V N 1.625 121.682 119.914 0.237 0.000 2.577 142 V HA 0.796 4.914 4.120 -0.003 0.000 0.303 142 V C -0.453 175.805 176.094 0.274 0.000 1.042 142 V CA -0.828 61.592 62.300 0.200 0.000 0.872 142 V CB 1.649 33.545 31.823 0.122 0.000 0.998 142 V HN 0.974 nan 8.190 nan 0.000 0.423 143 A N 4.647 127.523 122.820 0.094 0.000 2.320 143 A HA 0.938 5.257 4.320 -0.003 0.000 0.334 143 A C -0.945 176.648 177.584 0.014 0.000 1.147 143 A CA -0.625 51.407 52.037 -0.010 0.000 0.820 143 A CB 1.083 19.745 19.000 -0.562 0.000 1.218 143 A HN 0.798 nan 8.150 nan 0.000 0.482 144 L N 1.400 122.677 121.223 0.090 0.000 2.272 144 L HA 0.516 4.855 4.340 -0.003 0.000 0.289 144 L C 0.679 177.587 176.870 0.064 0.000 1.032 144 L CA 0.155 55.040 54.840 0.075 0.000 0.810 144 L CB 1.728 43.851 42.059 0.106 0.000 1.205 144 L HN 0.869 nan 8.230 nan 0.000 0.422 145 T N 2.006 116.584 114.554 0.041 0.000 2.841 145 T HA 0.583 4.932 4.350 -0.003 0.000 0.276 145 T C -1.753 173.053 174.700 0.178 0.000 1.003 145 T CA -0.350 61.795 62.100 0.075 0.000 0.995 145 T CB 1.164 70.028 68.868 -0.007 0.000 1.260 145 T HN 0.369 nan 8.240 nan 0.000 0.581 146 Y N 0.889 121.218 120.300 0.049 0.000 2.479 146 Y HA 0.465 5.014 4.550 -0.001 0.000 0.338 146 Y C 0.633 176.574 175.900 0.067 0.000 1.055 146 Y CA -1.036 57.090 58.100 0.044 0.000 1.023 146 Y CB 1.153 39.622 38.460 0.015 0.000 1.287 146 Y HN 0.650 nan 8.280 nan 0.000 0.447 147 I N 3.285 123.485 120.570 -0.617 0.000 2.597 147 I HA -0.211 3.957 4.170 -0.003 0.000 0.262 147 I C 1.726 177.679 176.117 -0.273 0.000 1.194 147 I CA 2.174 63.269 61.300 -0.341 0.000 1.437 147 I CB -0.128 37.733 38.000 -0.231 0.000 1.096 147 I HN 1.001 nan 8.210 nan 0.000 0.451 148 G N -0.253 108.329 108.800 -0.364 0.000 2.776 148 G HA2 -0.067 3.891 3.960 -0.003 0.000 0.209 148 G HA3 -0.067 3.891 3.960 -0.003 0.000 0.209 148 G C 1.576 176.579 174.900 0.172 0.000 1.145 148 G CA 0.552 45.676 45.100 0.040 0.000 0.791 148 G HN 0.543 nan 8.290 nan 0.000 0.530 149 A N 0.762 123.653 122.820 0.119 0.000 1.968 149 A HA 0.093 4.411 4.320 -0.003 0.000 0.217 149 A C 2.101 179.714 177.584 0.049 0.000 1.169 149 A CA 1.543 53.631 52.037 0.085 0.000 0.638 149 A CB -0.085 18.955 19.000 0.066 0.000 0.812 149 A HN 0.434 nan 8.150 nan 0.000 0.446 150 E N -1.151 119.068 120.200 0.032 0.000 2.140 150 E HA 0.082 4.430 4.350 -0.003 0.000 0.191 150 E C 0.135 176.742 176.600 0.013 0.000 0.973 150 E CA 0.517 56.932 56.400 0.026 0.000 0.829 150 E CB 0.191 29.911 29.700 0.033 0.000 0.781 150 E HN 0.263 nan 8.360 nan 0.000 0.466 151 K N -0.337 120.068 120.400 0.008 0.000 2.433 151 K HA 0.585 4.903 4.320 -0.003 0.000 0.252 151 K C -1.366 175.247 176.600 0.023 0.000 1.015 151 K CA -0.681 55.610 56.287 0.005 0.000 0.860 151 K CB 2.047 34.542 32.500 -0.007 0.000 1.359 151 K HN 0.017 nan 8.250 nan 0.000 0.452 152 A N 2.374 125.206 122.820 0.021 0.000 2.301 152 A HA 0.699 5.018 4.320 -0.003 0.000 0.312 152 A C -0.664 176.960 177.584 0.066 0.000 1.182 152 A CA -0.598 51.459 52.037 0.032 0.000 0.826 152 A CB 0.176 19.173 19.000 -0.005 0.000 1.134 152 A HN 0.557 nan 8.150 nan 0.000 0.501 153 M N 1.531 121.198 119.600 0.111 0.000 2.664 153 M HA 0.466 4.944 4.480 -0.003 0.000 0.314 153 M C -2.713 173.670 176.300 0.139 0.000 1.200 153 M CA -2.292 53.085 55.300 0.129 0.000 0.916 153 M CB 0.272 32.961 32.600 0.149 0.000 1.717 153 M HN 0.252 nan 8.290 nan 0.000 0.470 154 P HA 0.189 nan 4.420 nan 0.000 0.268 154 P C 0.331 177.724 177.300 0.155 0.000 1.204 154 P CA 0.521 63.698 63.100 0.128 0.000 0.768 154 P CB 0.583 32.348 31.700 0.109 0.000 0.842 155 S N 0.685 116.481 115.700 0.160 0.000 2.378 155 S HA -0.377 4.092 4.470 -0.003 0.000 0.240 155 S C 1.380 176.091 174.600 0.185 0.000 1.229 155 S CA 1.183 59.477 58.200 0.157 0.000 1.607 155 S CB -2.737 60.532 63.200 0.114 0.000 2.074 155 S HN 0.449 nan 8.310 nan 0.000 0.620 156 Y N 4.006 124.348 120.300 0.070 0.000 2.465 156 Y HA -0.060 4.488 4.550 -0.003 0.000 0.289 156 Y C 1.217 177.157 175.900 0.068 0.000 1.150 156 Y CA 1.057 59.193 58.100 0.060 0.000 1.293 156 Y CB -1.029 37.492 38.460 0.102 0.000 0.977 156 Y HN 0.676 nan 8.280 nan 0.000 0.556 157 N N -0.972 117.803 118.700 0.126 0.000 0.985 157 N HA -0.440 4.299 4.740 -0.003 0.000 0.145 157 N C 1.344 176.898 175.510 0.073 0.000 0.432 157 N CA 2.646 55.800 53.050 0.173 0.000 0.880 157 N CB -1.114 37.614 38.487 0.401 0.000 1.568 157 N HN 0.188 nan 8.380 nan 0.000 0.553 158 T N -0.303 114.394 114.554 0.238 0.000 2.714 158 T HA -0.278 4.071 4.350 -0.003 0.000 0.268 158 T C 1.745 176.333 174.700 -0.187 0.000 1.036 158 T CA 2.174 64.356 62.100 0.136 0.000 1.148 158 T CB -0.316 68.611 68.868 0.099 0.000 0.856 158 T HN 0.289 nan 8.240 nan 0.000 0.462 159 M N 1.548 120.923 119.600 -0.375 0.000 2.159 159 M HA 0.082 4.560 4.480 -0.003 0.000 0.263 159 M C 2.304 178.278 176.300 -0.545 0.000 1.063 159 M CA 1.478 56.410 55.300 -0.613 0.000 1.110 159 M CB -0.967 31.047 32.600 -0.977 0.000 1.374 159 M HN 0.263 nan 8.290 nan 0.000 0.411 160 G N -1.223 107.325 108.800 -0.419 0.000 2.408 160 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.217 160 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.217 160 G C 1.394 176.276 174.900 -0.029 0.000 1.150 160 G CA 1.031 46.142 45.100 0.019 0.000 0.776 160 G HN 0.407 nan 8.290 nan 0.000 0.542 161 V N 1.783 121.642 119.914 -0.092 0.000 2.261 161 V HA -0.154 3.964 4.120 -0.003 0.000 0.246 161 V C 3.332 179.321 176.094 -0.175 0.000 1.047 161 V CA 2.064 64.339 62.300 -0.043 0.000 1.015 161 V CB -1.205 30.670 31.823 0.087 0.000 0.642 161 V HN 0.468 nan 8.190 nan 0.000 0.446 162 A N -0.069 122.455 122.820 -0.493 0.000 1.859 162 A HA -0.271 4.047 4.320 -0.003 0.000 0.217 162 A C 2.303 179.719 177.584 -0.280 0.000 1.198 162 A CA 2.190 53.793 52.037 -0.723 0.000 0.629 162 A CB -0.622 17.985 19.000 -0.655 0.000 0.830 162 A HN 0.413 nan 8.150 nan 0.000 0.446 163 K N -0.337 119.973 120.400 -0.149 0.000 2.074 163 K HA -0.166 4.153 4.320 -0.003 0.000 0.209 163 K C 2.286 178.882 176.600 -0.006 0.000 1.048 163 K CA 1.427 57.704 56.287 -0.018 0.000 0.926 163 K CB -0.818 31.761 32.500 0.131 0.000 0.713 163 K HN 0.504 nan 8.250 nan 0.000 0.444 164 A N 0.912 123.735 122.820 0.005 0.000 1.883 164 A HA -0.208 4.111 4.320 -0.003 0.000 0.217 164 A C 2.413 180.018 177.584 0.034 0.000 1.186 164 A CA 2.444 54.498 52.037 0.028 0.000 0.624 164 A CB -0.834 18.195 19.000 0.048 0.000 0.822 164 A HN 0.374 nan 8.150 nan 0.000 0.444 165 S N -0.676 115.049 115.700 0.042 0.000 2.370 165 S HA -0.179 4.290 4.470 -0.003 0.000 0.226 165 S C 1.979 176.603 174.600 0.040 0.000 1.033 165 S CA 1.607 59.863 58.200 0.094 0.000 1.011 165 S CB -0.568 62.773 63.200 0.236 0.000 0.852 165 S HN 0.589 nan 8.310 nan 0.000 0.457 166 L N 1.818 123.025 121.223 -0.025 0.000 1.990 166 L HA -0.102 4.237 4.340 -0.003 0.000 0.213 166 L C 2.309 179.103 176.870 -0.127 0.000 1.072 166 L CA 2.363 57.146 54.840 -0.096 0.000 0.755 166 L CB -0.892 41.082 42.059 -0.142 0.000 0.889 166 L HN 0.363 nan 8.230 nan 0.000 0.432 167 E N -0.461 119.688 120.200 -0.085 0.000 2.130 167 E HA -0.269 4.080 4.350 -0.003 0.000 0.196 167 E C 2.119 178.709 176.600 -0.017 0.000 0.998 167 E CA 1.166 57.520 56.400 -0.075 0.000 0.806 167 E CB -0.302 29.374 29.700 -0.041 0.000 0.738 167 E HN 0.727 nan 8.360 nan 0.000 0.459 168 A N 0.667 123.515 122.820 0.047 0.000 1.873 168 A HA -0.155 4.164 4.320 -0.003 0.000 0.215 168 A C 2.374 180.089 177.584 0.218 0.000 1.186 168 A CA 1.759 53.886 52.037 0.149 0.000 0.616 168 A CB -0.829 18.276 19.000 0.175 0.000 0.823 168 A HN 0.179 nan 8.150 nan 0.000 0.442 169 T N 0.008 114.641 114.554 0.131 0.000 2.699 169 T HA -0.164 4.184 4.350 -0.003 0.000 0.268 169 T C 1.859 176.648 174.700 0.148 0.000 1.036 169 T CA 1.692 63.885 62.100 0.154 0.000 1.147 169 T CB -0.539 68.394 68.868 0.108 0.000 0.862 169 T HN 0.161 nan 8.240 nan 0.000 0.446 170 V N 1.462 121.357 119.914 -0.031 0.000 2.287 170 V HA -0.218 3.901 4.120 -0.003 0.000 0.248 170 V C 2.659 178.781 176.094 0.046 0.000 1.053 170 V CA 1.697 63.953 62.300 -0.073 0.000 1.027 170 V CB -0.583 31.087 31.823 -0.255 0.000 0.646 170 V HN 0.413 nan 8.190 nan 0.000 0.447 171 R N -1.151 119.365 120.500 0.027 0.000 2.096 171 R HA -0.214 4.124 4.340 -0.003 0.000 0.240 171 R C 2.312 178.575 176.300 -0.062 0.000 1.139 171 R CA 2.319 58.402 56.100 -0.028 0.000 0.952 171 R CB -0.597 29.661 30.300 -0.070 0.000 0.854 171 R HN 0.530 nan 8.270 nan 0.000 0.436 172 Y N 0.518 120.839 120.300 0.035 0.000 2.242 172 Y HA -0.170 4.378 4.550 -0.003 0.000 0.291 172 Y C 2.756 178.686 175.900 0.050 0.000 1.137 172 Y CA 1.582 59.707 58.100 0.042 0.000 1.181 172 Y CB -0.390 38.099 38.460 0.047 0.000 0.989 172 Y HN 0.071 nan 8.280 nan 0.000 0.527 173 T N -0.123 114.564 114.554 0.221 0.000 2.708 173 T HA -0.269 4.080 4.350 -0.003 0.000 0.266 173 T C 2.248 177.005 174.700 0.096 0.000 1.037 173 T CA 1.347 63.544 62.100 0.160 0.000 1.146 173 T CB -0.750 68.264 68.868 0.244 0.000 0.865 173 T HN 0.450 nan 8.240 nan 0.000 0.435 174 A N 1.268 124.138 122.820 0.083 0.000 1.903 174 A HA -0.115 4.203 4.320 -0.003 0.000 0.219 174 A C 2.279 179.864 177.584 0.001 0.000 1.191 174 A CA 1.799 53.855 52.037 0.031 0.000 0.638 174 A CB -0.873 18.131 19.000 0.008 0.000 0.823 174 A HN 0.445 nan 8.150 nan 0.000 0.451 175 L N -0.864 120.348 121.223 -0.018 0.000 2.131 175 L HA 0.123 4.462 4.340 -0.003 0.000 0.206 175 L C 2.616 179.489 176.870 0.005 0.000 1.087 175 L CA 1.910 56.733 54.840 -0.028 0.000 0.767 175 L CB -0.549 41.463 42.059 -0.078 0.000 0.917 175 L HN 0.312 nan 8.230 nan 0.000 0.441 176 A N -0.535 122.306 122.820 0.036 0.000 1.972 176 A HA -0.099 4.220 4.320 -0.003 0.000 0.219 176 A C 2.076 179.667 177.584 0.012 0.000 1.169 176 A CA 1.986 54.047 52.037 0.039 0.000 0.635 176 A CB -0.619 18.418 19.000 0.062 0.000 0.810 176 A HN 0.501 nan 8.150 nan 0.000 0.446 177 L N -1.763 119.463 121.223 0.005 0.000 2.664 177 L HA 0.175 4.513 4.340 -0.003 0.000 0.233 177 L C 2.369 179.229 176.870 -0.016 0.000 1.113 177 L CA 0.442 55.275 54.840 -0.012 0.000 0.896 177 L CB -0.148 41.898 42.059 -0.022 0.000 1.163 177 L HN 0.423 nan 8.230 nan 0.000 0.497 178 G N 0.948 109.740 108.800 -0.012 0.000 2.471 178 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.219 178 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.219 178 G C 1.346 176.235 174.900 -0.019 0.000 1.125 178 G CA 0.642 45.732 45.100 -0.017 0.000 0.775 178 G HN 0.624 nan 8.290 nan 0.000 0.548 179 E N 0.429 120.620 120.200 -0.016 0.000 2.401 179 E HA -0.115 4.233 4.350 -0.003 0.000 0.199 179 E C 0.389 176.977 176.600 -0.020 0.000 1.023 179 E CA 1.160 57.550 56.400 -0.016 0.000 0.859 179 E CB -0.104 29.588 29.700 -0.012 0.000 0.780 179 E HN 0.259 nan 8.360 nan 0.000 0.523 180 D N 0.040 120.425 120.400 -0.024 0.000 2.424 180 D HA 0.173 4.812 4.640 -0.003 0.000 0.220 180 D C 0.703 176.984 176.300 -0.031 0.000 1.150 180 D CA 0.566 54.549 54.000 -0.028 0.000 0.831 180 D CB 0.769 41.549 40.800 -0.034 0.000 0.981 180 D HN 0.337 nan 8.370 nan 0.000 0.500 181 G N 1.247 110.030 108.800 -0.028 0.000 2.198 181 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.260 181 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.260 181 G C 0.161 175.041 174.900 -0.034 0.000 1.025 181 G CA -0.130 44.952 45.100 -0.031 0.000 0.769 181 G HN 0.400 nan 8.290 nan 0.000 0.507 182 I N 1.000 121.551 120.570 -0.031 0.000 2.321 182 I HA 0.318 4.486 4.170 -0.003 0.000 0.291 182 I C 0.820 176.925 176.117 -0.020 0.000 0.998 182 I CA -0.882 60.400 61.300 -0.030 0.000 1.227 182 I CB 1.216 39.195 38.000 -0.035 0.000 1.368 182 I HN 0.215 nan 8.210 nan 0.000 0.466 183 K N 5.692 126.079 120.400 -0.021 0.000 2.218 183 K HA 0.611 4.930 4.320 -0.003 0.000 0.276 183 K C -0.966 175.646 176.600 0.020 0.000 1.022 183 K CA -0.625 55.656 56.287 -0.011 0.000 0.946 183 K CB 1.652 34.133 32.500 -0.031 0.000 1.000 183 K HN 0.325 nan 8.250 nan 0.000 0.468 184 V N 3.303 123.241 119.914 0.041 0.000 2.445 184 V HA 0.260 4.379 4.120 -0.003 0.000 0.283 184 V C -0.938 175.201 176.094 0.075 0.000 1.014 184 V CA -0.875 61.489 62.300 0.105 0.000 0.852 184 V CB 0.914 32.816 31.823 0.131 0.000 1.021 184 V HN 0.875 nan 8.190 nan 0.000 0.435 185 N N 2.218 120.961 118.700 0.071 0.000 3.038 185 N HA 0.910 5.649 4.740 -0.003 0.000 0.307 185 N C -0.715 174.777 175.510 -0.029 0.000 1.441 185 N CA -0.481 52.574 53.050 0.009 0.000 0.772 185 N CB 2.649 41.141 38.487 0.007 0.000 1.651 185 N HN 0.690 nan 8.380 nan 0.000 0.593 186 A N 0.088 122.869 122.820 -0.064 0.000 2.515 186 A HA 0.623 4.942 4.320 -0.003 0.000 0.298 186 A C -1.336 176.198 177.584 -0.082 0.000 1.059 186 A CA -0.508 51.474 52.037 -0.093 0.000 0.698 186 A CB 1.265 20.169 19.000 -0.159 0.000 1.289 186 A HN 0.261 nan 8.150 nan 0.000 0.404 187 V N 1.609 121.492 119.914 -0.052 0.000 2.357 187 V HA 0.403 4.521 4.120 -0.003 0.000 0.284 187 V C 0.458 176.522 176.094 -0.051 0.000 1.018 187 V CA -0.360 61.911 62.300 -0.049 0.000 0.841 187 V CB 1.547 33.378 31.823 0.014 0.000 0.991 187 V HN 0.858 nan 8.190 nan 0.000 0.437 188 S N 4.676 120.300 115.700 -0.127 0.000 2.485 188 S HA 0.554 5.022 4.470 -0.003 0.000 0.312 188 S C 0.496 175.130 174.600 0.056 0.000 1.102 188 S CA -0.372 57.794 58.200 -0.056 0.000 1.066 188 S CB 0.118 63.202 63.200 -0.193 0.000 1.102 188 S HN 0.945 nan 8.310 nan 0.000 0.519 189 A N 3.801 126.689 122.820 0.114 0.000 2.371 189 A HA 0.651 4.969 4.320 -0.003 0.000 0.257 189 A C 0.923 178.627 177.584 0.200 0.000 1.089 189 A CA -0.210 51.907 52.037 0.133 0.000 0.794 189 A CB 0.141 19.206 19.000 0.109 0.000 1.029 189 A HN 0.783 nan 8.150 nan 0.000 0.488 190 G N 1.071 109.964 108.800 0.155 0.000 2.599 190 G HA2 0.526 4.484 3.960 -0.003 0.000 0.264 190 G HA3 0.526 4.484 3.960 -0.003 0.000 0.264 190 G C -2.399 172.560 174.900 0.098 0.000 1.200 190 G CA -1.161 44.024 45.100 0.143 0.000 0.896 190 G HN 0.632 nan 8.290 nan 0.000 0.536 191 P HA 0.168 nan 4.420 nan 0.000 0.271 191 P C 0.077 177.365 177.300 -0.019 0.000 1.218 191 P CA -0.329 62.750 63.100 -0.034 0.000 0.780 191 P CB 1.033 32.677 31.700 -0.093 0.000 0.901 209 Y N -1.415 118.874 120.300 -0.018 0.000 2.795 209 Y HA 0.406 4.954 4.550 -0.002 0.000 0.274 209 Y C 1.098 176.993 175.900 -0.008 0.000 1.035 209 Y CA -0.744 57.354 58.100 -0.003 0.000 1.252 209 Y CB -1.035 37.433 38.460 0.013 0.000 1.399 209 Y HN 0.458 nan 8.280 nan 0.000 0.579 210 N N 2.242 120.987 118.700 0.074 0.000 2.430 210 N HA -0.116 4.623 4.740 -0.003 0.000 0.186 210 N C 1.333 176.873 175.510 0.049 0.000 1.032 210 N CA 1.293 54.334 53.050 -0.016 0.000 0.893 210 N CB 0.130 38.489 38.487 -0.213 0.000 0.957 210 N HN 0.589 nan 8.380 nan 0.000 0.442 211 A N -0.473 122.380 122.820 0.054 0.000 2.307 211 A HA 0.242 4.560 4.320 -0.003 0.000 0.218 211 A C 1.750 179.381 177.584 0.078 0.000 1.228 211 A CA -0.038 52.033 52.037 0.055 0.000 0.857 211 A CB 0.076 19.094 19.000 0.030 0.000 0.897 211 A HN 0.343 nan 8.150 nan 0.000 0.495 212 M N -1.391 118.278 119.600 0.115 0.000 2.251 212 M HA 0.064 4.542 4.480 -0.003 0.000 0.308 212 M C 1.425 177.779 176.300 0.091 0.000 0.967 212 M CA 0.578 55.939 55.300 0.101 0.000 1.103 212 M CB 1.129 33.803 32.600 0.124 0.000 1.815 212 M HN 0.314 nan 8.290 nan 0.000 0.623 213 V N -3.181 116.810 119.914 0.130 0.000 3.048 213 V HA 0.244 4.363 4.120 -0.003 0.000 0.241 213 V C 1.102 177.271 176.094 0.125 0.000 1.129 213 V CA 0.094 62.469 62.300 0.125 0.000 1.128 213 V CB -0.464 31.474 31.823 0.192 0.000 0.849 213 V HN 0.318 nan 8.190 nan 0.000 0.475 214 S N 1.710 117.514 115.700 0.173 0.000 2.558 214 S HA 0.179 4.647 4.470 -0.003 0.000 0.288 214 S C -1.253 173.386 174.600 0.065 0.000 1.318 214 S CA -0.051 58.236 58.200 0.144 0.000 1.056 214 S CB 0.432 63.722 63.200 0.151 0.000 0.853 214 S HN 0.323 nan 8.310 nan 0.000 0.505 215 P HA -0.088 nan 4.420 nan 0.000 0.216 215 P C 1.030 178.342 177.300 0.020 0.000 1.153 215 P CA 1.143 64.247 63.100 0.006 0.000 0.858 215 P CB -0.019 31.670 31.700 -0.019 0.000 0.789 216 L N -1.627 119.615 121.223 0.033 0.000 2.591 216 L HA 0.092 4.430 4.340 -0.003 0.000 0.228 216 L C 0.217 177.109 176.870 0.037 0.000 1.133 216 L CA 0.094 54.954 54.840 0.033 0.000 0.880 216 L CB -0.560 41.523 42.059 0.039 0.000 1.033 216 L HN -0.078 nan 8.230 nan 0.000 0.450 217 K N 1.709 122.136 120.400 0.045 0.000 3.419 217 K HA -0.199 4.120 4.320 -0.003 0.000 0.272 217 K C -0.391 176.233 176.600 0.041 0.000 0.973 217 K CA 0.907 57.220 56.287 0.044 0.000 0.749 217 K CB -1.700 30.821 32.500 0.034 0.000 1.403 217 K HN 0.693 nan 8.250 nan 0.000 0.456 218 K N -1.440 118.987 120.400 0.044 0.000 2.772 218 K HA 0.336 4.654 4.320 -0.003 0.000 0.292 218 K C -1.344 175.276 176.600 0.033 0.000 1.049 218 K CA -1.019 55.288 56.287 0.035 0.000 0.846 218 K CB 0.940 33.459 32.500 0.033 0.000 1.514 218 K HN -0.076 nan 8.250 nan 0.000 0.373 219 N N 1.306 120.019 118.700 0.022 0.000 2.421 219 N HA 0.269 5.007 4.740 -0.003 0.000 0.285 219 N C -0.250 175.277 175.510 0.027 0.000 1.027 219 N CA -0.432 52.627 53.050 0.015 0.000 0.918 219 N CB 1.962 40.447 38.487 -0.003 0.000 1.152 219 N HN 0.534 nan 8.380 nan 0.000 0.485 220 V N -0.084 119.852 119.914 0.037 0.000 2.963 220 V HA 0.275 4.394 4.120 -0.003 0.000 0.306 220 V C 0.243 176.362 176.094 0.042 0.000 1.077 220 V CA -0.365 61.963 62.300 0.046 0.000 1.124 220 V CB 0.989 32.848 31.823 0.061 0.000 0.987 220 V HN 0.680 nan 8.190 nan 0.000 0.487 221 D N 2.724 123.152 120.400 0.046 0.000 2.350 221 D HA 0.327 4.965 4.640 -0.003 0.000 0.238 221 D C 1.027 177.364 176.300 0.061 0.000 0.989 221 D CA -0.506 53.524 54.000 0.049 0.000 0.921 221 D CB 1.615 42.444 40.800 0.047 0.000 1.297 221 D HN 0.654 nan 8.370 nan 0.000 0.490 222 I N -2.267 118.346 120.570 0.072 0.000 2.335 222 I HA -0.248 3.920 4.170 -0.003 0.000 0.251 222 I C 1.731 177.894 176.117 0.077 0.000 1.129 222 I CA 0.938 62.289 61.300 0.084 0.000 1.402 222 I CB -0.574 37.498 38.000 0.119 0.000 1.069 222 I HN 0.125 nan 8.210 nan 0.000 0.424 223 M N 1.215 120.858 119.600 0.073 0.000 2.159 223 M HA -0.137 4.341 4.480 -0.003 0.000 0.263 223 M C 2.204 178.541 176.300 0.062 0.000 1.063 223 M CA 1.638 56.976 55.300 0.062 0.000 1.110 223 M CB -1.243 31.393 32.600 0.060 0.000 1.374 223 M HN 0.372 nan 8.290 nan 0.000 0.411 224 E N -0.439 119.797 120.200 0.060 0.000 2.110 224 E HA -0.133 4.215 4.350 -0.003 0.000 0.193 224 E C 2.089 178.726 176.600 0.062 0.000 0.988 224 E CA 1.233 57.667 56.400 0.057 0.000 0.804 224 E CB -0.004 29.727 29.700 0.052 0.000 0.745 224 E HN 0.282 nan 8.360 nan 0.000 0.458 225 V N 0.544 120.498 119.914 0.066 0.000 2.379 225 V HA -0.141 3.978 4.120 -0.003 0.000 0.245 225 V C 2.337 178.476 176.094 0.075 0.000 1.044 225 V CA 1.847 64.189 62.300 0.069 0.000 1.036 225 V CB -0.963 30.902 31.823 0.070 0.000 0.664 225 V HN 0.374 nan 8.190 nan 0.000 0.453 226 G N 0.425 109.266 108.800 0.069 0.000 2.433 226 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.216 226 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.216 226 G C 1.449 176.401 174.900 0.086 0.000 1.186 226 G CA 0.991 46.127 45.100 0.060 0.000 0.779 226 G HN 0.484 nan 8.290 nan 0.000 0.543 227 N N 0.508 119.266 118.700 0.098 0.000 2.094 227 N HA -0.118 4.620 4.740 -0.003 0.000 0.191 227 N C 2.402 178.029 175.510 0.195 0.000 1.023 227 N CA 1.826 54.966 53.050 0.150 0.000 0.857 227 N CB -0.812 37.748 38.487 0.121 0.000 1.013 227 N HN 0.292 nan 8.380 nan 0.000 0.426 228 T N 1.071 115.708 114.554 0.138 0.000 2.674 228 T HA -0.069 4.280 4.350 -0.003 0.000 0.265 228 T C 2.200 177.021 174.700 0.202 0.000 1.039 228 T CA 1.245 63.437 62.100 0.153 0.000 1.150 228 T CB -0.517 68.406 68.868 0.091 0.000 0.864 228 T HN -0.004 nan 8.240 nan 0.000 0.427 229 V N 1.997 121.998 119.914 0.145 0.000 2.332 229 V HA -0.197 3.922 4.120 -0.003 0.000 0.248 229 V C 2.945 179.126 176.094 0.146 0.000 1.055 229 V CA 1.657 64.032 62.300 0.124 0.000 1.038 229 V CB -1.408 30.469 31.823 0.090 0.000 0.651 229 V HN 0.552 nan 8.190 nan 0.000 0.450 230 A N -0.049 122.881 122.820 0.184 0.000 1.883 230 A HA -0.275 4.044 4.320 -0.003 0.000 0.217 230 A C 2.135 179.943 177.584 0.373 0.000 1.186 230 A CA 2.191 54.373 52.037 0.242 0.000 0.624 230 A CB -0.803 18.344 19.000 0.245 0.000 0.822 230 A HN 0.558 nan 8.150 nan 0.000 0.444 231 F N 0.616 120.697 119.950 0.220 0.000 2.161 231 F HA -0.100 4.425 4.527 -0.003 0.000 0.300 231 F C 1.638 177.441 175.800 0.005 0.000 1.089 231 F CA 1.512 59.521 58.000 0.015 0.000 1.282 231 F CB -0.206 38.740 39.000 -0.089 0.000 1.010 231 F HN 0.123 nan 8.300 nan 0.000 0.485 232 L N -0.540 120.682 121.223 -0.002 0.000 2.622 232 L HA -0.163 4.175 4.340 -0.003 0.000 0.233 232 L C 1.185 177.988 176.870 -0.113 0.000 1.156 232 L CA 0.245 55.023 54.840 -0.103 0.000 0.866 232 L CB -0.743 41.342 42.059 0.044 0.000 0.980 232 L HN 0.311 nan 8.230 nan 0.000 0.448 233 C N -1.589 117.668 119.300 -0.071 0.000 3.243 233 C HA 0.155 4.613 4.460 -0.003 0.000 0.286 233 C C 1.589 176.551 174.990 -0.045 0.000 1.373 233 C CA -0.681 58.310 59.018 -0.045 0.000 1.749 233 C CB -0.602 27.140 27.740 0.003 0.000 2.313 233 C HN 0.506 nan 8.230 nan 0.000 0.644 234 S N 0.775 116.415 115.700 -0.101 0.000 2.617 234 S HA 0.214 4.682 4.470 -0.003 0.000 0.269 234 S C 0.374 174.860 174.600 -0.191 0.000 1.292 234 S CA 0.119 58.275 58.200 -0.073 0.000 1.010 234 S CB 0.711 63.761 63.200 -0.250 0.000 0.944 234 S HN 0.277 nan 8.310 nan 0.000 0.536 235 D N 1.246 121.579 120.400 -0.111 0.000 2.350 235 D HA 0.021 4.660 4.640 -0.003 0.000 0.216 235 D C 1.486 177.691 176.300 -0.159 0.000 0.968 235 D CA 0.997 54.929 54.000 -0.114 0.000 0.894 235 D CB -0.335 40.430 40.800 -0.059 0.000 0.909 235 D HN 0.635 nan 8.370 nan 0.000 0.520 236 M N -0.501 118.953 119.600 -0.244 0.000 2.476 236 M HA 0.036 4.515 4.480 -0.003 0.000 0.262 236 M C 1.533 177.650 176.300 -0.305 0.000 1.079 236 M CA 0.703 55.868 55.300 -0.226 0.000 1.104 236 M CB 0.307 32.802 32.600 -0.175 0.000 1.409 236 M HN -0.073 nan 8.290 nan 0.000 0.467 237 A N 0.147 122.676 122.820 -0.485 0.000 2.507 237 A HA 0.150 4.468 4.320 -0.003 0.000 0.270 237 A C 1.749 179.218 177.584 -0.193 0.000 1.318 237 A CA 0.126 51.907 52.037 -0.425 0.000 0.924 237 A CB -0.868 17.705 19.000 -0.713 0.000 1.061 237 A HN 0.492 nan 8.150 nan 0.000 0.516 238 T N -3.836 110.633 114.554 -0.142 0.000 3.051 238 T HA 0.023 4.372 4.350 -0.003 0.000 0.269 238 T C 1.403 176.069 174.700 -0.056 0.000 1.127 238 T CA 1.324 63.371 62.100 -0.089 0.000 1.107 238 T CB -0.069 68.755 68.868 -0.074 0.000 0.898 238 T HN 0.379 nan 8.240 nan 0.000 0.517 239 G N 0.620 109.394 108.800 -0.043 0.000 3.126 239 G HA2 0.442 4.401 3.960 -0.003 0.000 0.224 239 G HA3 0.442 4.401 3.960 -0.003 0.000 0.224 239 G C 0.223 175.114 174.900 -0.015 0.000 1.142 239 G CA -0.522 44.563 45.100 -0.024 0.000 0.759 239 G HN 0.556 nan 8.290 nan 0.000 0.550 240 I N 1.330 121.889 120.570 -0.019 0.000 2.328 240 I HA 0.390 4.558 4.170 -0.003 0.000 0.287 240 I C -0.323 175.785 176.117 -0.015 0.000 1.012 240 I CA -0.181 61.117 61.300 -0.005 0.000 1.195 240 I CB 2.043 40.054 38.000 0.018 0.000 1.350 240 I HN -0.178 nan 8.210 nan 0.000 0.464 241 T N 3.706 118.252 114.554 -0.013 0.000 2.912 241 T HA 0.561 4.909 4.350 -0.003 0.000 0.299 241 T C 0.548 175.237 174.700 -0.017 0.000 1.052 241 T CA 0.256 62.348 62.100 -0.014 0.000 0.996 241 T CB 1.548 70.407 68.868 -0.016 0.000 1.070 241 T HN 0.921 nan 8.240 nan 0.000 0.465 242 G N 2.530 111.322 108.800 -0.014 0.000 2.155 242 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.257 242 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.257 242 G C 0.043 174.921 174.900 -0.036 0.000 0.983 242 G CA 0.670 45.755 45.100 -0.026 0.000 0.676 242 G HN 0.772 nan 8.290 nan 0.000 0.528 243 E N -0.442 119.739 120.200 -0.031 0.000 2.371 243 E HA 0.597 4.945 4.350 -0.003 0.000 0.257 243 E C 0.105 176.662 176.600 -0.071 0.000 1.134 243 E CA -0.427 55.949 56.400 -0.040 0.000 0.919 243 E CB 1.231 30.918 29.700 -0.021 0.000 1.025 243 E HN 0.410 nan 8.360 nan 0.000 0.438 244 V N 3.128 122.980 119.914 -0.104 0.000 2.443 244 V HA 0.297 4.416 4.120 -0.003 0.000 0.293 244 V C -0.817 175.117 176.094 -0.266 0.000 1.021 244 V CA -0.885 61.300 62.300 -0.192 0.000 0.848 244 V CB 1.729 33.415 31.823 -0.228 0.000 0.998 244 V HN 0.469 nan 8.190 nan 0.000 0.424 245 V N 4.783 124.558 119.914 -0.232 0.000 2.311 245 V HA 0.333 4.451 4.120 -0.003 0.000 0.275 245 V C -0.116 175.832 176.094 -0.243 0.000 1.022 245 V CA -0.718 61.471 62.300 -0.186 0.000 0.830 245 V CB 0.767 32.557 31.823 -0.054 0.000 1.012 245 V HN 0.891 nan 8.190 nan 0.000 0.452 246 H N 3.050 122.011 119.070 -0.182 0.000 3.017 246 H HA 0.250 4.805 4.556 -0.002 0.000 0.276 246 H C 0.023 175.316 175.328 -0.060 0.000 1.062 246 H CA -0.063 55.874 56.048 -0.185 0.000 1.486 246 H CB 0.628 30.082 29.762 -0.514 0.000 1.507 246 H HN 0.424 nan 8.280 nan 0.000 0.508 247 V N 4.469 124.435 119.914 0.087 0.000 2.192 247 V HA 0.091 4.210 4.120 -0.003 0.000 0.264 247 V C -0.037 176.132 176.094 0.125 0.000 1.155 247 V CA -0.407 61.950 62.300 0.095 0.000 1.005 247 V CB -0.002 31.861 31.823 0.067 0.000 1.201 247 V HN 0.888 nan 8.190 nan 0.000 0.468 248 D N 2.691 123.193 120.400 0.170 0.000 2.940 248 D HA 0.285 4.924 4.640 -0.003 0.000 0.366 248 D C 0.823 177.236 176.300 0.187 0.000 1.446 248 D CA 0.008 54.119 54.000 0.184 0.000 0.780 248 D CB 0.556 41.507 40.800 0.251 0.000 1.206 248 D HN 0.515 nan 8.370 nan 0.000 0.454 249 A N 0.004 122.908 122.820 0.139 0.000 2.767 249 A HA 0.009 4.327 4.320 -0.003 0.000 0.282 249 A C 1.824 179.479 177.584 0.119 0.000 1.416 249 A CA 1.685 53.789 52.037 0.112 0.000 0.932 249 A CB -2.043 17.011 19.000 0.090 0.000 0.979 249 A HN 1.755 nan 8.150 nan 0.000 0.616 250 G N -3.510 105.389 108.800 0.166 0.000 2.141 250 G HA2 -0.361 3.598 3.960 -0.003 0.000 0.242 250 G HA3 -0.361 3.598 3.960 -0.003 0.000 0.242 250 G C 0.662 175.545 174.900 -0.029 0.000 0.982 250 G CA 1.294 46.441 45.100 0.080 0.000 0.662 250 G HN 1.997 nan 8.290 nan 0.000 0.527 251 Y N 1.760 122.057 120.300 -0.004 0.000 2.241 251 Y HA -0.303 4.246 4.550 -0.001 0.000 0.286 251 Y C 2.736 178.556 175.900 -0.133 0.000 1.166 251 Y CA 2.641 60.715 58.100 -0.044 0.000 1.203 251 Y CB -0.061 38.408 38.460 0.016 0.000 0.977 251 Y HN 0.690 nan 8.280 nan 0.000 0.529 252 H N -1.098 117.812 119.070 -0.267 0.000 2.457 252 H HA -0.101 4.453 4.556 -0.003 0.000 0.294 252 H C 1.611 176.710 175.328 -0.383 0.000 1.064 252 H CA 1.198 56.974 56.048 -0.452 0.000 1.330 252 H CB -1.439 27.884 29.762 -0.732 0.000 1.395 252 H HN 0.496 nan 8.280 nan 0.000 0.541 253 C N 0.772 119.465 119.300 -1.012 0.000 2.336 253 C HA 0.757 5.216 4.460 -0.003 0.000 0.332 253 C C 0.258 175.017 174.990 -0.385 0.000 1.375 253 C CA -0.689 57.929 59.018 -0.667 0.000 1.785 253 C CB -1.377 25.936 27.740 -0.712 0.000 2.407 253 C HN 0.271 nan 8.230 nan 0.000 0.562 254 V N 0.142 119.838 119.914 -0.363 0.000 3.204 254 V HA 0.746 4.865 4.120 -0.003 0.000 0.298 254 V C -1.045 174.893 176.094 -0.260 0.000 1.328 254 V CA 0.078 62.217 62.300 -0.269 0.000 1.035 254 V CB 2.455 34.131 31.823 -0.246 0.000 1.095 254 V HN 0.365 nan 8.190 nan 0.000 0.442 255 S N 4.855 120.448 115.700 -0.177 0.000 2.381 255 S HA 0.513 4.982 4.470 -0.003 0.000 0.193 255 S C -0.327 174.212 174.600 -0.102 0.000 1.287 255 S CA -0.361 57.752 58.200 -0.145 0.000 1.199 255 S CB 0.436 63.566 63.200 -0.117 0.000 1.214 255 S HN 0.735 nan 8.310 nan 0.000 0.444 256 M N 2.523 122.068 119.600 -0.092 0.000 2.449 256 M HA 0.270 4.749 4.480 -0.003 0.000 0.410 256 M C 0.756 177.029 176.300 -0.046 0.000 1.079 256 M CA -0.056 55.207 55.300 -0.062 0.000 0.922 256 M CB 0.757 33.324 32.600 -0.055 0.000 1.676 256 M HN 0.712 nan 8.290 nan 0.000 0.572 257 G N 1.249 110.017 108.800 -0.053 0.000 2.544 257 G HA2 0.198 4.156 3.960 -0.003 0.000 0.242 257 G HA3 0.198 4.156 3.960 -0.003 0.000 0.242 257 G C -0.610 174.244 174.900 -0.076 0.000 1.247 257 G CA -0.019 45.034 45.100 -0.078 0.000 0.840 257 G HN 0.476 nan 8.290 nan 0.000 0.578 258 N N -1.262 117.382 118.700 -0.095 0.000 2.396 258 N HA 0.317 5.055 4.740 -0.003 0.000 0.275 258 N C -0.464 174.996 175.510 -0.084 0.000 1.218 258 N CA -0.769 52.237 53.050 -0.073 0.000 0.812 258 N CB 2.716 41.174 38.487 -0.049 0.000 1.592 258 N HN 0.471 nan 8.380 nan 0.000 0.480 259 V N 0.724 120.601 119.914 -0.061 0.000 2.485 259 V HA 0.323 4.441 4.120 -0.003 0.000 0.287 259 V C 0.012 176.076 176.094 -0.051 0.000 1.022 259 V CA -0.016 62.249 62.300 -0.058 0.000 1.067 259 V CB -0.177 31.619 31.823 -0.044 0.000 0.967 259 V HN 0.384 nan 8.190 nan 0.000 0.479 260 L N 5.883 127.073 121.223 -0.055 0.000 2.282 260 L HA 0.557 4.896 4.340 -0.003 0.000 0.288 260 L C -0.218 176.627 176.870 -0.041 0.000 1.033 260 L CA -0.483 54.335 54.840 -0.036 0.000 0.807 260 L CB 1.632 43.673 42.059 -0.030 0.000 1.209 260 L HN 0.597 nan 8.230 nan 0.000 0.423 261 L N 3.322 124.514 121.223 -0.050 0.000 2.343 261 L HA 0.453 4.792 4.340 -0.003 0.000 0.275 261 L C 0.008 176.808 176.870 -0.117 0.000 1.056 261 L CA -0.181 54.581 54.840 -0.131 0.000 0.804 261 L CB 1.473 43.384 42.059 -0.248 0.000 1.203 261 L HN 0.551 nan 8.230 nan 0.000 0.440 262 E N 0.707 120.822 120.200 -0.141 0.000 2.199 262 E HA 0.325 4.674 4.350 -0.003 0.000 0.265 262 E C -1.355 175.186 176.600 -0.099 0.000 0.882 262 E CA -0.826 55.539 56.400 -0.058 0.000 0.759 262 E CB 0.979 30.696 29.700 0.029 0.000 1.148 262 E HN 0.547 nan 8.360 nan 0.000 0.412 263 H N 2.054 121.171 119.070 0.077 0.000 2.562 263 H HA 0.253 4.808 4.556 -0.003 0.000 0.314 263 H C -0.989 174.388 175.328 0.082 0.000 1.079 263 H CA -0.203 55.893 56.048 0.080 0.000 1.349 263 H CB 0.799 30.661 29.762 0.167 0.000 1.432 263 H HN 0.403 nan 8.280 nan 0.000 0.479 264 H N 2.177 121.254 119.070 0.011 0.000 2.511 264 H HA 0.261 4.816 4.556 -0.003 0.000 0.328 264 H C -0.708 174.438 175.328 -0.304 0.000 1.044 264 H CA -0.523 55.470 56.048 -0.091 0.000 1.212 264 H CB 0.414 30.132 29.762 -0.073 0.000 1.428 264 H HN 0.693 nan 8.280 nan 0.000 0.483 265 H N 4.416 123.335 119.070 -0.252 0.000 2.638 265 H HA 0.186 4.741 4.556 -0.002 0.000 0.317 265 H C -0.612 174.561 175.328 -0.257 0.000 1.006 265 H CA -0.685 55.248 56.048 -0.193 0.000 1.222 265 H CB 0.770 30.492 29.762 -0.066 0.000 1.419 265 H HN 0.771 nan 8.280 nan 0.000 0.489 266 H N 2.045 121.175 119.070 0.100 0.000 2.481 266 H HA 0.254 4.808 4.556 -0.003 0.000 0.333 266 H C -0.050 175.288 175.328 0.016 0.000 1.066 266 H CA -0.497 55.627 56.048 0.128 0.000 1.209 266 H CB 1.088 30.912 29.762 0.103 0.000 1.445 266 H HN 0.559 nan 8.280 nan 0.000 0.488 267 H N 3.384 122.574 119.070 0.200 0.000 2.467 267 H HA 0.197 4.751 4.556 -0.002 0.000 0.326 267 H C 0.224 175.674 175.328 0.203 0.000 1.094 267 H CA -0.410 55.732 56.048 0.155 0.000 1.253 267 H CB 0.713 30.552 29.762 0.128 0.000 1.439 267 H HN 0.716 nan 8.280 nan 0.000 0.479 268 H N 0.000 119.157 119.070 0.146 0.000 2.539 268 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 268 H CA 0.000 56.105 56.048 0.094 0.000 1.023 268 H CB 0.000 29.816 29.762 0.091 0.000 1.292 268 H HN 0.000 nan 8.280 nan 0.000 0.496