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 1qgh_1_B DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLHEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.117 176.094 0.038 0.000 1.182 7 V CA 0.000 62.325 62.300 0.043 0.000 1.235 7 V CB 0.000 31.860 31.823 0.062 0.000 1.184 8 D N -1.071 119.365 120.400 0.060 0.000 2.609 8 D HA 0.331 4.977 4.640 0.009 0.000 0.239 8 D C 0.376 176.725 176.300 0.083 0.000 1.229 8 D CA 0.519 54.546 54.000 0.045 0.000 0.808 8 D CB 1.501 42.319 40.800 0.031 0.000 1.448 8 D HN 0.283 nan 8.370 nan 0.000 0.433 9 T N 0.802 115.388 114.554 0.053 0.000 2.653 9 T HA -0.184 4.172 4.350 0.009 0.000 0.268 9 T C 1.562 176.337 174.700 0.125 0.000 1.035 9 T CA 1.768 63.916 62.100 0.081 0.000 1.154 9 T CB -0.163 68.718 68.868 0.021 0.000 0.862 9 T HN 0.430 nan 8.240 nan 0.000 0.441 10 K N 0.602 121.041 120.400 0.065 0.000 2.032 10 K HA -0.153 4.173 4.320 0.009 0.000 0.209 10 K C 2.493 179.118 176.600 0.042 0.000 1.048 10 K CA 1.504 57.812 56.287 0.034 0.000 0.927 10 K CB -0.215 32.287 32.500 0.004 0.000 0.712 10 K HN 0.248 nan 8.250 nan 0.000 0.441 11 E N 0.337 120.579 120.200 0.071 0.000 2.077 11 E HA -0.163 4.192 4.350 0.009 0.000 0.193 11 E C 1.623 178.309 176.600 0.142 0.000 0.989 11 E CA 0.991 57.444 56.400 0.088 0.000 0.800 11 E CB -0.266 29.492 29.700 0.096 0.000 0.746 11 E HN 0.255 nan 8.360 nan 0.000 0.452 12 F N 0.208 120.187 119.950 0.048 0.000 2.102 12 F HA -0.188 4.345 4.527 0.009 0.000 0.298 12 F C 1.722 177.580 175.800 0.097 0.000 1.105 12 F CA 0.948 58.996 58.000 0.080 0.000 1.239 12 F CB -0.181 38.840 39.000 0.035 0.000 0.991 12 F HN 0.024 nan 8.300 nan 0.000 0.474 13 L N 0.942 122.245 121.223 0.133 0.000 2.017 13 L HA -0.244 4.101 4.340 0.009 0.000 0.208 13 L C 2.248 179.064 176.870 -0.089 0.000 1.073 13 L CA 1.638 56.477 54.840 -0.001 0.000 0.745 13 L CB -1.724 40.377 42.059 0.070 0.000 0.894 13 L HN 0.211 nan 8.230 nan 0.000 0.432 14 N N -1.337 117.316 118.700 -0.079 0.000 2.166 14 N HA -0.231 4.514 4.740 0.009 0.000 0.186 14 N C 2.020 177.586 175.510 0.094 0.000 1.019 14 N CA 1.055 54.010 53.050 -0.158 0.000 0.856 14 N CB -0.215 37.973 38.487 -0.499 0.000 0.993 14 N HN 0.488 nan 8.380 nan 0.000 0.426 15 H N 0.069 119.153 119.070 0.024 0.000 2.387 15 H HA -0.069 4.493 4.556 0.010 0.000 0.299 15 H C 1.050 176.354 175.328 -0.040 0.000 1.099 15 H CA 1.263 57.353 56.048 0.071 0.000 1.315 15 H CB 0.477 30.208 29.762 -0.052 0.000 1.380 15 H HN 0.257 nan 8.280 nan 0.000 0.513 16 Q N 0.319 119.961 119.800 -0.265 0.000 2.172 16 Q HA -0.053 4.293 4.340 0.009 0.000 0.200 16 Q C 2.734 178.651 176.000 -0.137 0.000 0.964 16 Q CA 0.596 56.257 55.803 -0.237 0.000 0.855 16 Q CB -0.356 28.248 28.738 -0.224 0.000 0.918 16 Q HN 0.357 nan 8.270 nan 0.000 0.444 17 V N 1.523 121.390 119.914 -0.078 0.000 2.287 17 V HA -0.295 3.830 4.120 0.009 0.000 0.248 17 V C 2.397 178.371 176.094 -0.199 0.000 1.053 17 V CA 1.963 64.216 62.300 -0.078 0.000 1.027 17 V CB -1.117 30.728 31.823 0.035 0.000 0.646 17 V HN 0.339 nan 8.190 nan 0.000 0.447 18 A N 0.187 123.000 122.820 -0.012 0.000 1.877 18 A HA -0.235 4.091 4.320 0.009 0.000 0.216 18 A C 2.090 179.543 177.584 -0.218 0.000 1.186 18 A CA 2.096 54.096 52.037 -0.062 0.000 0.620 18 A CB -0.703 18.343 19.000 0.076 0.000 0.822 18 A HN 0.580 nan 8.150 nan 0.000 0.443 19 N N -0.077 118.467 118.700 -0.260 0.000 2.084 19 N HA -0.114 4.631 4.740 0.009 0.000 0.190 19 N C 1.510 176.934 175.510 -0.144 0.000 1.030 19 N CA 1.176 54.093 53.050 -0.222 0.000 0.849 19 N CB -0.512 37.825 38.487 -0.250 0.000 1.012 19 N HN 0.269 nan 8.380 nan 0.000 0.423 20 L N 1.961 123.106 121.223 -0.131 0.000 2.042 20 L HA -0.093 4.252 4.340 0.009 0.000 0.210 20 L C 1.829 178.598 176.870 -0.168 0.000 1.076 20 L CA 1.414 56.214 54.840 -0.066 0.000 0.749 20 L CB -1.290 40.737 42.059 -0.054 0.000 0.893 20 L HN 0.260 nan 8.230 nan 0.000 0.432 21 N N -0.681 117.813 118.700 -0.343 0.000 2.223 21 N HA -0.123 4.622 4.740 0.009 0.000 0.185 21 N C 1.822 177.223 175.510 -0.181 0.000 1.016 21 N CA 1.211 54.031 53.050 -0.384 0.000 0.863 21 N CB 0.191 38.139 38.487 -0.899 0.000 0.983 21 N HN 0.208 nan 8.380 nan 0.000 0.429 22 V N 0.833 120.677 119.914 -0.118 0.000 2.407 22 V HA -0.146 3.979 4.120 0.009 0.000 0.245 22 V C 2.009 178.109 176.094 0.011 0.000 1.041 22 V CA 0.946 63.231 62.300 -0.025 0.000 1.040 22 V CB -0.613 31.201 31.823 -0.014 0.000 0.671 22 V HN 0.139 nan 8.190 nan 0.000 0.455 23 F N 1.327 121.149 119.950 -0.214 0.000 2.171 23 F HA -0.188 4.346 4.527 0.010 0.000 0.300 23 F C 2.541 178.162 175.800 -0.300 0.000 1.090 23 F CA 2.151 59.987 58.000 -0.274 0.000 1.293 23 F CB -0.912 37.876 39.000 -0.354 0.000 1.013 23 F HN 0.114 nan 8.300 nan 0.000 0.486 24 T N -0.346 114.001 114.554 -0.344 0.000 2.708 24 T HA -0.130 4.225 4.350 0.009 0.000 0.266 24 T C 2.204 176.695 174.700 -0.349 0.000 1.037 24 T CA 1.708 63.472 62.100 -0.560 0.000 1.146 24 T CB -0.496 68.019 68.868 -0.590 0.000 0.865 24 T HN 0.078 nan 8.240 nan 0.000 0.435 25 V N 1.379 121.205 119.914 -0.148 0.000 2.515 25 V HA -0.077 4.048 4.120 0.009 0.000 0.250 25 V C 2.445 178.503 176.094 -0.060 0.000 1.058 25 V CA 1.705 63.995 62.300 -0.017 0.000 1.064 25 V CB -0.506 31.357 31.823 0.067 0.000 0.675 25 V HN 0.475 nan 8.190 nan 0.000 0.461 26 K N 0.122 120.467 120.400 -0.092 0.000 2.148 26 K HA -0.109 4.217 4.320 0.009 0.000 0.204 26 K C 2.058 178.550 176.600 -0.179 0.000 1.050 26 K CA 1.373 57.618 56.287 -0.070 0.000 0.942 26 K CB -0.151 32.351 32.500 0.004 0.000 0.724 26 K HN 0.426 nan 8.250 nan 0.000 0.446 27 I N 0.509 120.861 120.570 -0.364 0.000 2.252 27 I HA -0.268 3.907 4.170 0.009 0.000 0.245 27 I C 2.245 178.153 176.117 -0.348 0.000 1.102 27 I CA 0.968 62.005 61.300 -0.438 0.000 1.385 27 I CB -0.358 37.257 38.000 -0.642 0.000 1.064 27 I HN 0.268 nan 8.210 nan 0.000 0.414 28 H N 0.498 119.293 119.070 -0.459 0.000 2.387 28 H HA -0.225 4.335 4.556 0.007 0.000 0.299 28 H C 2.124 176.905 175.328 -0.913 0.000 1.099 28 H CA 1.679 57.156 56.048 -0.951 0.000 1.315 28 H CB -0.305 28.668 29.762 -1.315 0.000 1.380 28 H HN 0.457 nan 8.280 nan 0.000 0.513 29 Q N 0.481 120.134 119.800 -0.245 0.000 2.030 29 Q HA -0.118 4.227 4.340 0.009 0.000 0.204 29 Q C 2.297 178.366 176.000 0.116 0.000 0.986 29 Q CA 1.693 57.560 55.803 0.108 0.000 0.843 29 Q CB -0.153 28.701 28.738 0.194 0.000 0.904 29 Q HN 0.427 nan 8.270 nan 0.000 0.420 30 I N 0.223 120.796 120.570 0.004 0.000 2.286 30 I HA -0.277 3.899 4.170 0.009 0.000 0.248 30 I C 2.443 178.585 176.117 0.041 0.000 1.115 30 I CA 1.522 62.834 61.300 0.020 0.000 1.392 30 I CB -0.454 37.512 38.000 -0.057 0.000 1.065 30 I HN 0.423 nan 8.210 nan 0.000 0.418 31 H N 0.178 119.151 119.070 -0.161 0.000 2.353 31 H HA -0.211 4.350 4.556 0.008 0.000 0.300 31 H C 1.899 177.288 175.328 0.102 0.000 1.090 31 H CA 1.910 57.873 56.048 -0.142 0.000 1.327 31 H CB -0.021 29.520 29.762 -0.368 0.000 1.383 31 H HN 0.249 nan 8.280 nan 0.000 0.508 32 W N -0.362 120.887 121.300 -0.085 0.000 2.443 32 W HA -0.017 4.646 4.660 0.005 0.000 0.296 32 W C 1.503 177.772 176.519 -0.417 0.000 1.202 32 W CA 0.660 57.812 57.345 -0.321 0.000 1.312 32 W CB -1.048 28.141 29.460 -0.453 0.000 1.120 32 W HN 0.301 nan 8.180 nan 0.000 0.536 33 Y N 0.268 120.586 120.300 0.029 0.000 2.517 33 Y HA 0.065 4.621 4.550 0.010 0.000 0.281 33 Y C 1.687 177.521 175.900 -0.110 0.000 1.125 33 Y CA 0.084 58.045 58.100 -0.231 0.000 1.283 33 Y CB -0.808 37.105 38.460 -0.912 0.000 1.042 33 Y HN -0.226 nan 8.280 nan 0.000 0.547 34 M N 0.794 120.477 119.600 0.138 0.000 2.252 34 M HA 0.277 4.762 4.480 0.009 0.000 0.321 34 M C -0.488 175.955 176.300 0.237 0.000 1.070 34 M CA 0.893 56.303 55.300 0.183 0.000 1.143 34 M CB 0.665 33.360 32.600 0.158 0.000 1.498 34 M HN 0.031 nan 8.290 nan 0.000 0.445 35 R N 0.978 121.598 120.500 0.200 0.000 2.710 35 R HA 0.839 5.184 4.340 0.009 0.000 0.270 35 R C -0.810 175.582 176.300 0.154 0.000 1.021 35 R CA -0.406 55.766 56.100 0.120 0.000 0.889 35 R CB 2.398 32.730 30.300 0.054 0.000 1.243 35 R HN 1.169 nan 8.270 nan 0.000 0.464 36 G N -0.102 108.770 108.800 0.121 0.000 2.355 36 G HA2 -0.102 3.863 3.960 0.009 0.000 0.619 36 G HA3 -0.102 3.863 3.960 0.009 0.000 0.619 36 G C 0.062 175.093 174.900 0.218 0.000 1.337 36 G CA -0.849 44.373 45.100 0.203 0.000 0.993 36 G HN 0.770 nan 8.290 nan 0.000 0.599 37 H N 0.035 119.179 119.070 0.122 0.000 2.492 37 H HA -0.114 4.447 4.556 0.009 0.000 0.296 37 H C 2.072 177.521 175.328 0.200 0.000 1.095 37 H CA 1.788 57.925 56.048 0.148 0.000 1.281 37 H CB 0.260 30.094 29.762 0.121 0.000 1.374 37 H HN 0.443 nan 8.280 nan 0.000 0.545 38 N N 0.265 119.153 118.700 0.313 0.000 2.322 38 N HA -0.012 4.733 4.740 0.009 0.000 0.194 38 N C 1.206 176.824 175.510 0.181 0.000 1.126 38 N CA -0.213 53.002 53.050 0.275 0.000 0.845 38 N CB -0.076 38.622 38.487 0.353 0.000 0.976 38 N HN 0.191 nan 8.380 nan 0.000 0.475 39 F N 1.010 120.955 119.950 -0.008 0.000 2.065 39 F HA -0.256 4.275 4.527 0.008 0.000 0.298 39 F C 1.374 177.081 175.800 -0.155 0.000 1.112 39 F CA 1.657 59.551 58.000 -0.176 0.000 1.212 39 F CB -0.209 38.521 39.000 -0.450 0.000 0.975 39 F HN -0.058 nan 8.300 nan 0.000 0.476 40 F N 0.237 120.250 119.950 0.105 0.000 2.046 40 F HA -0.199 4.333 4.527 0.008 0.000 0.297 40 F C 2.976 178.737 175.800 -0.064 0.000 1.123 40 F CA 1.998 59.998 58.000 0.000 0.000 1.199 40 F CB -1.619 37.456 39.000 0.126 0.000 0.972 40 F HN 0.073 nan 8.300 nan 0.000 0.474 41 T N -0.099 114.558 114.554 0.172 0.000 2.652 41 T HA -0.172 4.183 4.350 0.009 0.000 0.267 41 T C 2.004 176.693 174.700 -0.019 0.000 1.039 41 T CA 1.454 63.598 62.100 0.074 0.000 1.153 41 T CB -0.410 68.513 68.868 0.091 0.000 0.863 41 T HN 0.001 nan 8.240 nan 0.000 0.428 42 L N 0.717 121.900 121.223 -0.066 0.000 2.201 42 L HA 0.095 4.440 4.340 0.009 0.000 0.212 42 L C 2.281 179.078 176.870 -0.121 0.000 1.105 42 L CA 1.711 56.485 54.840 -0.110 0.000 0.775 42 L CB -1.477 40.501 42.059 -0.135 0.000 0.913 42 L HN 0.543 nan 8.230 nan 0.000 0.440 43 H N 0.139 118.990 119.070 -0.365 0.000 2.321 43 H HA -0.148 4.413 4.556 0.008 0.000 0.300 43 H C 2.060 177.342 175.328 -0.078 0.000 1.087 43 H CA 2.143 57.945 56.048 -0.409 0.000 1.319 43 H CB 0.265 29.419 29.762 -1.014 0.000 1.379 43 H HN 0.438 nan 8.280 nan 0.000 0.501 44 E N -0.254 119.891 120.200 -0.091 0.000 2.072 44 E HA -0.141 4.214 4.350 0.009 0.000 0.190 44 E C 2.143 178.690 176.600 -0.089 0.000 0.982 44 E CA 0.926 57.279 56.400 -0.078 0.000 0.803 44 E CB 0.049 29.756 29.700 0.013 0.000 0.755 44 E HN 0.207 nan 8.360 nan 0.000 0.453 45 K N 0.652 121.015 120.400 -0.062 0.000 2.113 45 K HA -0.136 4.189 4.320 0.009 0.000 0.208 45 K C 1.915 178.479 176.600 -0.061 0.000 1.047 45 K CA 1.312 57.579 56.287 -0.033 0.000 0.928 45 K CB 0.020 32.520 32.500 -0.000 0.000 0.716 45 K HN 0.037 nan 8.250 nan 0.000 0.446 46 M N 0.691 120.218 119.600 -0.121 0.000 2.229 46 M HA -0.113 4.372 4.480 0.009 0.000 0.264 46 M C 1.253 177.371 176.300 -0.303 0.000 1.063 46 M CA 1.376 56.546 55.300 -0.216 0.000 1.114 46 M CB -0.794 31.677 32.600 -0.216 0.000 1.387 46 M HN 0.108 nan 8.290 nan 0.000 0.420 47 D N 0.942 121.141 120.400 -0.335 0.000 2.178 47 D HA -0.137 4.509 4.640 0.009 0.000 0.201 47 D C 1.486 177.696 176.300 -0.151 0.000 0.980 47 D CA 1.010 54.806 54.000 -0.341 0.000 0.842 47 D CB -0.049 40.581 40.800 -0.283 0.000 0.948 47 D HN 0.319 nan 8.370 nan 0.000 0.472 48 D N -0.081 120.256 120.400 -0.104 0.000 2.123 48 D HA -0.095 4.551 4.640 0.009 0.000 0.200 48 D C 2.187 178.471 176.300 -0.028 0.000 0.976 48 D CA 0.252 54.228 54.000 -0.040 0.000 0.831 48 D CB -0.180 40.617 40.800 -0.005 0.000 0.974 48 D HN 0.138 nan 8.370 nan 0.000 0.469 49 L N 0.164 121.356 121.223 -0.051 0.000 2.017 49 L HA -0.166 4.179 4.340 0.009 0.000 0.208 49 L C 2.307 179.138 176.870 -0.065 0.000 1.073 49 L CA 1.295 56.117 54.840 -0.031 0.000 0.745 49 L CB -0.935 41.006 42.059 -0.196 0.000 0.894 49 L HN 0.072 nan 8.230 nan 0.000 0.432 50 Y N -0.318 119.790 120.300 -0.319 0.000 2.114 50 Y HA -0.325 4.229 4.550 0.007 0.000 0.282 50 Y C 2.693 178.441 175.900 -0.253 0.000 1.165 50 Y CA 2.089 59.947 58.100 -0.403 0.000 1.148 50 Y CB -0.230 37.886 38.460 -0.573 0.000 0.972 50 Y HN 0.159 nan 8.280 nan 0.000 0.504 51 S N -0.272 115.418 115.700 -0.016 0.000 2.368 51 S HA -0.226 4.249 4.470 0.009 0.000 0.224 51 S C 1.918 176.433 174.600 -0.141 0.000 1.029 51 S CA 1.338 59.509 58.200 -0.047 0.000 0.988 51 S CB -0.399 62.798 63.200 -0.005 0.000 0.838 51 S HN 0.637 nan 8.310 nan 0.000 0.462 52 E N 0.448 120.563 120.200 -0.141 0.000 2.031 52 E HA -0.169 4.187 4.350 0.009 0.000 0.193 52 E C 1.563 177.907 176.600 -0.427 0.000 0.994 52 E CA 1.272 57.517 56.400 -0.259 0.000 0.800 52 E CB -0.224 29.318 29.700 -0.263 0.000 0.752 52 E HN 0.509 nan 8.360 nan 0.000 0.447 53 F N 0.399 120.182 119.950 -0.279 0.000 2.234 53 F HA 0.030 4.562 4.527 0.008 0.000 0.299 53 F C 2.361 177.953 175.800 -0.348 0.000 1.087 53 F CA 1.161 58.978 58.000 -0.306 0.000 1.340 53 F CB -0.658 38.170 39.000 -0.286 0.000 1.031 53 F HN 0.174 nan 8.300 nan 0.000 0.500 54 G N -0.480 108.135 108.800 -0.308 0.000 2.408 54 G HA2 -0.186 3.779 3.960 0.009 0.000 0.217 54 G HA3 -0.186 3.779 3.960 0.009 0.000 0.217 54 G C 1.553 176.328 174.900 -0.208 0.000 1.150 54 G CA 0.657 45.566 45.100 -0.319 0.000 0.776 54 G HN 0.347 nan 8.290 nan 0.000 0.542 55 E N -0.024 120.053 120.200 -0.205 0.000 2.107 55 E HA -0.078 4.277 4.350 0.009 0.000 0.191 55 E C 2.622 179.101 176.600 -0.201 0.000 0.982 55 E CA 0.492 56.796 56.400 -0.159 0.000 0.809 55 E CB -0.094 29.526 29.700 -0.134 0.000 0.756 55 E HN 0.473 nan 8.360 nan 0.000 0.459 56 Q N 0.194 119.770 119.800 -0.373 0.000 2.096 56 Q HA -0.201 4.144 4.340 0.009 0.000 0.204 56 Q C 2.278 178.127 176.000 -0.252 0.000 0.982 56 Q CA 1.144 56.590 55.803 -0.596 0.000 0.850 56 Q CB -0.148 28.073 28.738 -0.861 0.000 0.901 56 Q HN 0.296 nan 8.270 nan 0.000 0.422 57 M N 0.940 120.433 119.600 -0.178 0.000 2.065 57 M HA -0.224 4.262 4.480 0.009 0.000 0.259 57 M C 1.419 177.682 176.300 -0.061 0.000 1.069 57 M CA 1.938 57.173 55.300 -0.107 0.000 1.110 57 M CB -0.593 31.917 32.600 -0.149 0.000 1.328 57 M HN 0.097 nan 8.290 nan 0.000 0.405 58 D N -0.204 120.160 120.400 -0.061 0.000 2.178 58 D HA -0.154 4.491 4.640 0.009 0.000 0.201 58 D C 1.780 178.089 176.300 0.016 0.000 0.980 58 D CA 1.400 55.389 54.000 -0.019 0.000 0.842 58 D CB 0.085 40.873 40.800 -0.019 0.000 0.948 58 D HN 0.526 nan 8.370 nan 0.000 0.472 59 E N -0.569 119.655 120.200 0.040 0.000 2.072 59 E HA -0.108 4.247 4.350 0.009 0.000 0.191 59 E C 2.287 178.960 176.600 0.121 0.000 0.985 59 E CA 0.596 57.060 56.400 0.107 0.000 0.801 59 E CB 0.139 29.971 29.700 0.221 0.000 0.750 59 E HN 0.153 nan 8.360 nan 0.000 0.452 60 V N 1.531 121.532 119.914 0.146 0.000 2.287 60 V HA -0.300 3.825 4.120 0.009 0.000 0.248 60 V C 2.360 178.485 176.094 0.052 0.000 1.053 60 V CA 2.005 64.379 62.300 0.125 0.000 1.027 60 V CB -0.702 31.191 31.823 0.117 0.000 0.646 60 V HN 0.324 nan 8.190 nan 0.000 0.447 61 A N -0.575 122.263 122.820 0.030 0.000 1.902 61 A HA -0.256 4.070 4.320 0.009 0.000 0.217 61 A C 2.138 179.732 177.584 0.017 0.000 1.181 61 A CA 1.961 54.007 52.037 0.015 0.000 0.623 61 A CB -0.487 18.526 19.000 0.021 0.000 0.818 61 A HN 0.651 nan 8.150 nan 0.000 0.443 62 E N -1.132 119.083 120.200 0.025 0.000 2.208 62 E HA -0.168 4.187 4.350 0.009 0.000 0.193 62 E C 2.221 178.830 176.600 0.015 0.000 0.988 62 E CA 0.882 57.294 56.400 0.020 0.000 0.828 62 E CB -0.068 29.646 29.700 0.022 0.000 0.763 62 E HN 0.440 nan 8.360 nan 0.000 0.478 63 R N 1.263 121.776 120.500 0.021 0.000 2.075 63 R HA -0.119 4.226 4.340 0.009 0.000 0.232 63 R C 2.108 178.410 176.300 0.004 0.000 1.126 63 R CA 0.909 57.016 56.100 0.011 0.000 0.963 63 R CB -0.773 29.535 30.300 0.013 0.000 0.858 63 R HN 0.176 nan 8.270 nan 0.000 0.435 64 L N 0.040 121.266 121.223 0.005 0.000 2.012 64 L HA -0.101 4.245 4.340 0.009 0.000 0.210 64 L C 1.921 178.784 176.870 -0.013 0.000 1.073 64 L CA 1.701 56.536 54.840 -0.008 0.000 0.748 64 L CB -0.951 41.093 42.059 -0.026 0.000 0.891 64 L HN 0.291 nan 8.230 nan 0.000 0.431 65 L N -0.047 121.171 121.223 -0.009 0.000 2.042 65 L HA -0.126 4.219 4.340 0.009 0.000 0.210 65 L C 2.579 179.446 176.870 -0.005 0.000 1.076 65 L CA 2.079 56.914 54.840 -0.007 0.000 0.749 65 L CB -1.378 40.682 42.059 0.000 0.000 0.893 65 L HN 0.382 nan 8.230 nan 0.000 0.432 66 A N -0.412 122.407 122.820 -0.003 0.000 2.070 66 A HA -0.111 4.214 4.320 0.009 0.000 0.220 66 A C 1.925 179.506 177.584 -0.006 0.000 1.159 66 A CA 1.499 53.534 52.037 -0.003 0.000 0.656 66 A CB -0.899 18.100 19.000 -0.003 0.000 0.800 66 A HN 0.601 nan 8.150 nan 0.000 0.453 67 I N -4.814 115.751 120.570 -0.007 0.000 3.810 67 I HA 0.484 4.659 4.170 0.009 0.000 0.322 67 I C 1.040 177.152 176.117 -0.009 0.000 1.288 67 I CA 0.503 61.798 61.300 -0.008 0.000 1.143 67 I CB -0.337 37.658 38.000 -0.008 0.000 1.012 67 I HN 0.291 nan 8.210 nan 0.000 0.423 68 G N 0.986 109.781 108.800 -0.009 0.000 2.141 68 G HA2 -0.192 3.773 3.960 0.009 0.000 0.231 68 G HA3 -0.192 3.773 3.960 0.009 0.000 0.231 68 G C 0.473 175.364 174.900 -0.014 0.000 0.984 68 G CA -0.211 44.883 45.100 -0.009 0.000 0.660 68 G HN 0.815 nan 8.290 nan 0.000 0.525 69 G N -0.778 108.010 108.800 -0.020 0.000 2.525 69 G HA2 0.616 4.582 3.960 0.009 0.000 0.287 69 G HA3 0.616 4.582 3.960 0.009 0.000 0.287 69 G C -0.110 174.764 174.900 -0.043 0.000 1.350 69 G CA 0.408 45.486 45.100 -0.036 0.000 1.039 69 G HN 0.987 nan 8.290 nan 0.000 0.513 70 S N 1.753 117.409 115.700 -0.073 0.000 2.721 70 S HA 0.419 4.894 4.470 0.009 0.000 0.264 70 S C -2.685 171.833 174.600 -0.137 0.000 1.161 70 S CA -0.577 57.581 58.200 -0.071 0.000 1.113 70 S CB 2.154 65.324 63.200 -0.049 0.000 1.079 70 S HN 0.572 nan 8.310 nan 0.000 0.479 71 P HA 0.233 nan 4.420 nan 0.000 0.271 71 P C -0.526 176.743 177.300 -0.051 0.000 1.218 71 P CA -0.376 62.649 63.100 -0.124 0.000 0.780 71 P CB 0.283 31.984 31.700 0.003 0.000 0.901 72 F N 0.898 120.936 119.950 0.147 0.000 2.553 72 F HA 0.124 4.656 4.527 0.008 0.000 0.356 72 F C 1.611 177.522 175.800 0.183 0.000 1.142 72 F CA 0.680 58.763 58.000 0.139 0.000 1.322 72 F CB -0.172 38.976 39.000 0.246 0.000 1.126 72 F HN 0.349 nan 8.300 nan 0.000 0.599 73 S N -0.820 114.974 115.700 0.156 0.000 2.686 73 S HA 0.405 4.880 4.470 0.009 0.000 0.223 73 S C -0.569 173.903 174.600 -0.214 0.000 0.885 73 S CA -0.129 58.104 58.200 0.055 0.000 1.115 73 S CB -0.227 63.041 63.200 0.113 0.000 1.459 73 S HN 0.838 nan 8.310 nan 0.000 0.444 74 T N -1.573 112.555 114.554 -0.710 0.000 2.885 74 T HA 0.581 4.936 4.350 0.009 0.000 0.322 74 T C 0.423 174.552 174.700 -0.951 0.000 1.387 74 T CA -0.866 60.902 62.100 -0.553 0.000 1.041 74 T CB 0.662 69.349 68.868 -0.301 0.000 1.287 74 T HN -0.048 nan 8.240 nan 0.000 0.491 75 L N 1.330 122.287 121.223 -0.443 0.000 2.131 75 L HA 0.101 4.446 4.340 0.009 0.000 0.210 75 L C 2.733 179.472 176.870 -0.218 0.000 1.092 75 L CA 1.773 56.487 54.840 -0.209 0.000 0.759 75 L CB -0.785 41.277 42.059 0.005 0.000 0.903 75 L HN 0.877 nan 8.230 nan 0.000 0.435 76 K N 0.207 120.472 120.400 -0.225 0.000 2.009 76 K HA -0.226 4.100 4.320 0.009 0.000 0.210 76 K C 1.999 178.464 176.600 -0.226 0.000 1.049 76 K CA 1.825 58.012 56.287 -0.166 0.000 0.929 76 K CB -0.088 32.337 32.500 -0.126 0.000 0.714 76 K HN 0.360 nan 8.250 nan 0.000 0.440 77 E N -0.426 119.566 120.200 -0.347 0.000 2.118 77 E HA -0.183 4.172 4.350 0.009 0.000 0.195 77 E C 1.970 178.310 176.600 -0.433 0.000 0.992 77 E CA 1.293 57.426 56.400 -0.445 0.000 0.804 77 E CB -0.158 29.288 29.700 -0.423 0.000 0.741 77 E HN 0.269 nan 8.360 nan 0.000 0.458 78 F N 0.804 120.628 119.950 -0.210 0.000 2.075 78 F HA -0.142 4.389 4.527 0.007 0.000 0.297 78 F C 2.235 177.936 175.800 -0.164 0.000 1.113 78 F CA 0.796 58.695 58.000 -0.168 0.000 1.218 78 F CB -1.065 37.901 39.000 -0.056 0.000 0.984 78 F HN -0.003 nan 8.300 nan 0.000 0.472 79 L N -0.097 121.159 121.223 0.055 0.000 2.043 79 L HA -0.253 4.092 4.340 0.009 0.000 0.212 79 L C 2.353 179.199 176.870 -0.039 0.000 1.075 79 L CA 1.637 56.483 54.840 0.010 0.000 0.752 79 L CB -0.619 41.440 42.059 -0.000 0.000 0.891 79 L HN 0.234 nan 8.230 nan 0.000 0.432 80 E N -0.233 119.906 120.200 -0.102 0.000 2.150 80 E HA -0.187 4.168 4.350 0.009 0.000 0.193 80 E C 1.369 177.903 176.600 -0.111 0.000 0.985 80 E CA 1.388 57.721 56.400 -0.112 0.000 0.814 80 E CB -0.055 29.550 29.700 -0.157 0.000 0.752 80 E HN 0.601 nan 8.360 nan 0.000 0.466 81 N N -0.110 118.485 118.700 -0.174 0.000 2.250 81 N HA 0.124 4.869 4.740 0.009 0.000 0.190 81 N C -0.174 175.363 175.510 0.046 0.000 1.116 81 N CA 0.152 53.159 53.050 -0.073 0.000 0.881 81 N CB 0.706 39.048 38.487 -0.240 0.000 1.006 81 N HN 0.005 nan 8.380 nan 0.000 0.491 82 A N 0.444 123.247 122.820 -0.028 0.000 2.445 82 A HA 0.312 4.637 4.320 0.009 0.000 0.242 82 A C 1.174 178.783 177.584 0.041 0.000 1.075 82 A CA -0.034 51.956 52.037 -0.078 0.000 0.777 82 A CB 0.224 19.185 19.000 -0.065 0.000 1.013 82 A HN 0.318 nan 8.150 nan 0.000 0.493 83 S N 0.535 116.270 115.700 0.059 0.000 2.503 83 S HA 0.117 4.592 4.470 0.009 0.000 0.215 83 S C 0.412 175.022 174.600 0.016 0.000 1.003 83 S CA 0.212 58.487 58.200 0.125 0.000 0.910 83 S CB -0.354 62.998 63.200 0.253 0.000 0.790 83 S HN 0.460 nan 8.310 nan 0.000 0.514 84 V N 3.645 123.530 119.914 -0.048 0.000 2.585 84 V HA 0.190 4.315 4.120 0.009 0.000 0.296 84 V C 0.302 176.374 176.094 -0.037 0.000 1.035 84 V CA 0.078 62.332 62.300 -0.077 0.000 1.084 84 V CB 0.540 32.291 31.823 -0.120 0.000 0.953 84 V HN 0.385 nan 8.190 nan 0.000 0.483 85 E N 4.264 124.445 120.200 -0.032 0.000 2.283 85 E HA 0.446 4.801 4.350 0.009 0.000 0.271 85 E C -0.151 176.449 176.600 0.001 0.000 1.031 85 E CA -0.347 56.047 56.400 -0.010 0.000 0.868 85 E CB 1.821 31.515 29.700 -0.009 0.000 1.094 85 E HN 0.903 nan 8.360 nan 0.000 0.401 86 E N -0.331 119.879 120.200 0.015 0.000 2.369 86 E HA 0.825 5.180 4.350 0.009 0.000 0.270 86 E C -1.478 175.141 176.600 0.033 0.000 0.909 86 E CA -1.326 55.093 56.400 0.031 0.000 0.775 86 E CB 1.988 31.716 29.700 0.046 0.000 1.270 86 E HN 0.333 nan 8.360 nan 0.000 0.445 87 A N 1.961 124.808 122.820 0.045 0.000 2.513 87 A HA 0.518 4.843 4.320 0.009 0.000 0.296 87 A C -2.686 174.931 177.584 0.055 0.000 1.052 87 A CA -1.343 50.715 52.037 0.036 0.000 0.714 87 A CB 0.898 19.905 19.000 0.013 0.000 1.279 87 A HN 0.602 nan 8.150 nan 0.000 0.397 88 P HA -0.008 nan 4.420 nan 0.000 0.266 88 P C -0.981 176.332 177.300 0.022 0.000 1.193 88 P CA 0.415 63.552 63.100 0.062 0.000 0.770 88 P CB 0.255 31.978 31.700 0.039 0.000 0.836 89 Y N 2.057 122.267 120.300 -0.150 0.000 2.425 89 Y HA 0.192 4.748 4.550 0.010 0.000 0.347 89 Y C 1.438 177.172 175.900 -0.276 0.000 0.976 89 Y CA 0.422 58.334 58.100 -0.313 0.000 1.190 89 Y CB 0.692 38.704 38.460 -0.747 0.000 1.136 89 Y HN 0.489 nan 8.280 nan 0.000 0.517 90 T N 1.426 115.704 114.554 -0.460 0.000 3.234 90 T HA 0.165 4.520 4.350 0.009 0.000 0.235 90 T C 0.412 174.877 174.700 -0.390 0.000 0.971 90 T CA -0.204 61.718 62.100 -0.296 0.000 1.292 90 T CB -0.219 68.541 68.868 -0.180 0.000 0.994 90 T HN 0.389 nan 8.240 nan 0.000 0.412 91 K N 3.561 123.697 120.400 -0.440 0.000 2.185 91 K HA 0.389 4.715 4.320 0.009 0.000 0.271 91 K C -2.717 173.571 176.600 -0.521 0.000 1.013 91 K CA -2.160 53.919 56.287 -0.347 0.000 0.943 91 K CB 0.545 32.907 32.500 -0.230 0.000 0.998 91 K HN 0.082 nan 8.250 nan 0.000 0.468 92 P HA 0.057 nan 4.420 nan 0.000 0.268 92 P C -1.365 175.911 177.300 -0.040 0.000 1.204 92 P CA 0.120 63.200 63.100 -0.034 0.000 0.768 92 P CB 0.650 32.400 31.700 0.084 0.000 0.842 93 K N 1.017 121.473 120.400 0.094 0.000 2.350 93 K HA 0.526 4.851 4.320 0.009 0.000 0.241 93 K C 0.111 176.803 176.600 0.153 0.000 0.994 93 K CA -0.781 55.562 56.287 0.093 0.000 0.839 93 K CB 1.343 33.910 32.500 0.111 0.000 1.244 93 K HN 0.259 nan 8.250 nan 0.000 0.443 94 T N 1.417 116.041 114.554 0.116 0.000 2.828 94 T HA 0.017 4.373 4.350 0.009 0.000 0.290 94 T C 1.266 176.059 174.700 0.156 0.000 1.019 94 T CA -0.402 61.775 62.100 0.128 0.000 1.031 94 T CB 0.555 69.482 68.868 0.098 0.000 1.001 94 T HN 0.555 nan 8.240 nan 0.000 0.531 95 M N 1.394 121.099 119.600 0.176 0.000 2.065 95 M HA -0.124 4.361 4.480 0.009 0.000 0.259 95 M C 1.536 177.974 176.300 0.230 0.000 1.069 95 M CA 1.878 57.305 55.300 0.211 0.000 1.110 95 M CB -0.739 32.027 32.600 0.276 0.000 1.328 95 M HN 0.553 nan 8.290 nan 0.000 0.405 96 D N -0.375 120.158 120.400 0.222 0.000 2.133 96 D HA -0.201 4.444 4.640 0.009 0.000 0.195 96 D C 2.065 178.451 176.300 0.143 0.000 0.997 96 D CA 1.460 55.580 54.000 0.201 0.000 0.840 96 D CB -0.340 40.529 40.800 0.114 0.000 0.947 96 D HN 0.585 nan 8.370 nan 0.000 0.452 97 Q N -0.270 119.599 119.800 0.115 0.000 2.124 97 Q HA -0.066 4.279 4.340 0.009 0.000 0.202 97 Q C 2.460 178.512 176.000 0.087 0.000 0.977 97 Q CA 0.654 56.509 55.803 0.087 0.000 0.850 97 Q CB -0.062 28.722 28.738 0.078 0.000 0.901 97 Q HN 0.344 nan 8.270 nan 0.000 0.429 98 L N -0.152 121.136 121.223 0.107 0.000 2.017 98 L HA -0.192 4.153 4.340 0.009 0.000 0.208 98 L C 2.478 179.360 176.870 0.019 0.000 1.073 98 L CA 0.746 55.633 54.840 0.078 0.000 0.745 98 L CB -0.409 41.707 42.059 0.095 0.000 0.894 98 L HN 0.328 nan 8.230 nan 0.000 0.432 99 M N -0.413 119.219 119.600 0.053 0.000 2.117 99 M HA -0.209 4.276 4.480 0.009 0.000 0.262 99 M C 2.107 178.410 176.300 0.004 0.000 1.065 99 M CA 1.673 56.975 55.300 0.003 0.000 1.114 99 M CB -1.120 31.600 32.600 0.200 0.000 1.361 99 M HN 0.255 nan 8.290 nan 0.000 0.408 100 E N 0.123 120.360 120.200 0.062 0.000 2.160 100 E HA -0.226 4.129 4.350 0.009 0.000 0.195 100 E C 1.703 178.302 176.600 -0.001 0.000 0.991 100 E CA 1.311 57.736 56.400 0.042 0.000 0.810 100 E CB -0.094 29.638 29.700 0.053 0.000 0.742 100 E HN 0.426 nan 8.360 nan 0.000 0.466 101 D N 0.684 121.081 120.400 -0.006 0.000 2.117 101 D HA -0.132 4.514 4.640 0.009 0.000 0.198 101 D C 1.921 178.186 176.300 -0.058 0.000 0.982 101 D CA 0.602 54.589 54.000 -0.020 0.000 0.828 101 D CB -0.125 40.678 40.800 0.004 0.000 0.967 101 D HN 0.101 nan 8.370 nan 0.000 0.464 102 L N 0.138 121.304 121.223 -0.096 0.000 1.989 102 L HA -0.175 4.171 4.340 0.009 0.000 0.211 102 L C 2.411 179.174 176.870 -0.178 0.000 1.071 102 L CA 1.215 55.962 54.840 -0.155 0.000 0.749 102 L CB -0.398 41.439 42.059 -0.370 0.000 0.890 102 L HN 0.005 nan 8.230 nan 0.000 0.431 103 V N 0.080 119.906 119.914 -0.148 0.000 2.407 103 V HA -0.224 3.901 4.120 0.009 0.000 0.248 103 V C 2.649 178.692 176.094 -0.085 0.000 1.055 103 V CA 1.769 64.022 62.300 -0.079 0.000 1.049 103 V CB -1.102 30.733 31.823 0.020 0.000 0.662 103 V HN 0.666 nan 8.190 nan 0.000 0.455 104 G N -0.586 108.166 108.800 -0.081 0.000 2.418 104 G HA2 -0.241 3.724 3.960 0.009 0.000 0.217 104 G HA3 -0.241 3.724 3.960 0.009 0.000 0.217 104 G C 1.692 176.497 174.900 -0.158 0.000 1.158 104 G CA 1.507 46.557 45.100 -0.084 0.000 0.771 104 G HN 0.468 nan 8.290 nan 0.000 0.545 105 T N 1.360 115.776 114.554 -0.230 0.000 2.788 105 T HA -0.020 4.336 4.350 0.009 0.000 0.268 105 T C 2.411 176.771 174.700 -0.566 0.000 1.044 105 T CA 0.785 62.632 62.100 -0.421 0.000 1.139 105 T CB -0.187 68.350 68.868 -0.552 0.000 0.867 105 T HN 0.133 nan 8.240 nan 0.000 0.454 106 L N 0.695 121.631 121.223 -0.479 0.000 1.989 106 L HA -0.164 4.181 4.340 0.009 0.000 0.211 106 L C 2.759 179.490 176.870 -0.233 0.000 1.071 106 L CA 1.629 56.243 54.840 -0.377 0.000 0.749 106 L CB -0.566 41.401 42.059 -0.154 0.000 0.890 106 L HN 0.350 nan 8.230 nan 0.000 0.431 107 E N 0.030 120.142 120.200 -0.146 0.000 2.085 107 E HA -0.292 4.064 4.350 0.009 0.000 0.194 107 E C 2.209 178.749 176.600 -0.102 0.000 0.994 107 E CA 1.375 57.726 56.400 -0.082 0.000 0.801 107 E CB -0.243 29.434 29.700 -0.037 0.000 0.743 107 E HN 0.440 nan 8.360 nan 0.000 0.453 108 L N 0.858 121.992 121.223 -0.148 0.000 2.012 108 L HA -0.219 4.126 4.340 0.009 0.000 0.210 108 L C 2.205 178.998 176.870 -0.128 0.000 1.073 108 L CA 1.277 56.045 54.840 -0.120 0.000 0.748 108 L CB -0.101 41.875 42.059 -0.139 0.000 0.891 108 L HN 0.160 nan 8.230 nan 0.000 0.431 109 L N -0.389 120.675 121.223 -0.266 0.000 2.046 109 L HA -0.223 4.122 4.340 0.009 0.000 0.208 109 L C 2.867 179.530 176.870 -0.345 0.000 1.077 109 L CA 1.469 56.092 54.840 -0.360 0.000 0.747 109 L CB -0.630 41.084 42.059 -0.576 0.000 0.896 109 L HN 0.338 nan 8.230 nan 0.000 0.432 110 R N 0.453 120.813 120.500 -0.232 0.000 2.094 110 R HA -0.218 4.127 4.340 0.009 0.000 0.239 110 R C 1.919 178.241 176.300 0.038 0.000 1.137 110 R CA 2.319 58.366 56.100 -0.089 0.000 0.943 110 R CB -0.286 30.001 30.300 -0.021 0.000 0.850 110 R HN 0.339 nan 8.270 nan 0.000 0.433 111 D N 0.264 120.684 120.400 0.033 0.000 2.117 111 D HA -0.159 4.487 4.640 0.009 0.000 0.197 111 D C 1.825 178.220 176.300 0.158 0.000 0.987 111 D CA 1.386 55.434 54.000 0.080 0.000 0.829 111 D CB -0.228 40.601 40.800 0.049 0.000 0.961 111 D HN 0.493 nan 8.370 nan 0.000 0.460 112 E N -0.316 120.009 120.200 0.207 0.000 2.106 112 E HA -0.160 4.195 4.350 0.009 0.000 0.192 112 E C 2.038 179.011 176.600 0.621 0.000 0.984 112 E CA 0.545 57.177 56.400 0.386 0.000 0.806 112 E CB -0.138 29.797 29.700 0.392 0.000 0.750 112 E HN 0.332 nan 8.360 nan 0.000 0.458 113 Y N 1.464 121.951 120.300 0.310 0.000 2.224 113 Y HA -0.183 4.372 4.550 0.008 0.000 0.289 113 Y C 2.382 178.349 175.900 0.112 0.000 1.146 113 Y CA 0.969 59.265 58.100 0.326 0.000 1.182 113 Y CB -0.460 38.160 38.460 0.266 0.000 0.983 113 Y HN -0.081 nan 8.280 nan 0.000 0.524 114 K N 0.623 121.180 120.400 0.262 0.000 2.063 114 K HA -0.188 4.138 4.320 0.009 0.000 0.208 114 K C 1.768 178.387 176.600 0.031 0.000 1.048 114 K CA 1.565 57.920 56.287 0.114 0.000 0.928 114 K CB -0.311 32.245 32.500 0.094 0.000 0.713 114 K HN 0.227 nan 8.250 nan 0.000 0.442 115 Q N -0.537 119.297 119.800 0.057 0.000 2.050 115 Q HA -0.043 4.303 4.340 0.009 0.000 0.202 115 Q C 2.251 178.091 176.000 -0.266 0.000 0.980 115 Q CA 1.893 57.679 55.803 -0.029 0.000 0.840 115 Q CB -1.180 27.603 28.738 0.074 0.000 0.898 115 Q HN 0.492 nan 8.270 nan 0.000 0.424 116 G N 1.157 109.603 108.800 -0.590 0.000 2.442 116 G HA2 -0.212 3.754 3.960 0.009 0.000 0.219 116 G HA3 -0.212 3.754 3.960 0.009 0.000 0.219 116 G C 1.601 176.129 174.900 -0.620 0.000 1.141 116 G CA 0.610 44.849 45.100 -1.435 0.000 0.763 116 G HN 0.299 nan 8.290 nan 0.000 0.554 117 I N 0.400 120.774 120.570 -0.327 0.000 2.286 117 I HA -0.167 4.009 4.170 0.009 0.000 0.248 117 I C 2.777 178.797 176.117 -0.161 0.000 1.115 117 I CA 1.337 62.525 61.300 -0.186 0.000 1.392 117 I CB -0.159 37.797 38.000 -0.073 0.000 1.065 117 I HN 0.298 nan 8.210 nan 0.000 0.418 118 E N 0.310 120.422 120.200 -0.147 0.000 2.107 118 E HA -0.230 4.125 4.350 0.009 0.000 0.191 118 E C 2.039 178.569 176.600 -0.115 0.000 0.982 118 E CA 0.925 57.262 56.400 -0.104 0.000 0.809 118 E CB -0.097 29.563 29.700 -0.067 0.000 0.756 118 E HN 0.303 nan 8.360 nan 0.000 0.459 119 L N 0.761 121.884 121.223 -0.165 0.000 1.994 119 L HA -0.148 4.197 4.340 0.009 0.000 0.208 119 L C 2.422 179.210 176.870 -0.138 0.000 1.071 119 L CA 2.075 56.825 54.840 -0.150 0.000 0.745 119 L CB -0.935 40.987 42.059 -0.228 0.000 0.892 119 L HN 0.028 nan 8.230 nan 0.000 0.431 120 T N -1.394 113.047 114.554 -0.189 0.000 2.881 120 T HA -0.204 4.151 4.350 0.009 0.000 0.270 120 T C 1.735 176.373 174.700 -0.103 0.000 1.068 120 T CA 1.591 63.602 62.100 -0.148 0.000 1.131 120 T CB -0.418 68.329 68.868 -0.201 0.000 0.871 120 T HN 0.574 nan 8.240 nan 0.000 0.479 121 D N 0.108 120.447 120.400 -0.101 0.000 2.162 121 D HA -0.007 4.638 4.640 0.009 0.000 0.205 121 D C 2.164 178.430 176.300 -0.058 0.000 0.964 121 D CA 0.829 54.785 54.000 -0.073 0.000 0.847 121 D CB 0.060 40.821 40.800 -0.065 0.000 0.988 121 D HN 0.386 nan 8.370 nan 0.000 0.480 122 K N 0.474 120.840 120.400 -0.058 0.000 2.032 122 K HA -0.131 4.194 4.320 0.009 0.000 0.209 122 K C 1.961 178.538 176.600 -0.039 0.000 1.048 122 K CA 1.188 57.449 56.287 -0.043 0.000 0.927 122 K CB -0.020 32.456 32.500 -0.040 0.000 0.712 122 K HN 0.287 nan 8.250 nan 0.000 0.441 123 E N -0.387 119.786 120.200 -0.044 0.000 2.478 123 E HA -0.024 4.331 4.350 0.009 0.000 0.198 123 E C 0.821 177.400 176.600 -0.035 0.000 1.046 123 E CA 0.457 56.835 56.400 -0.036 0.000 0.870 123 E CB 0.080 29.759 29.700 -0.036 0.000 0.818 123 E HN 0.488 nan 8.360 nan 0.000 0.527 124 G N 3.042 111.817 108.800 -0.042 0.000 2.198 124 G HA2 -0.260 3.706 3.960 0.009 0.000 0.257 124 G HA3 -0.260 3.706 3.960 0.009 0.000 0.257 124 G C -0.258 174.618 174.900 -0.040 0.000 1.042 124 G CA 0.383 45.459 45.100 -0.039 0.000 0.791 124 G HN 0.305 nan 8.290 nan 0.000 0.502 125 D N 0.553 120.924 120.400 -0.048 0.000 2.483 125 D HA 0.271 4.916 4.640 0.009 0.000 0.220 125 D C 1.322 177.588 176.300 -0.057 0.000 1.173 125 D CA -0.362 53.610 54.000 -0.047 0.000 0.964 125 D CB 0.075 40.846 40.800 -0.048 0.000 1.046 125 D HN 0.323 nan 8.370 nan 0.000 0.517 126 D N 2.448 122.818 120.400 -0.051 0.000 2.144 126 D HA -0.131 4.514 4.640 0.009 0.000 0.199 126 D C 1.964 178.225 176.300 -0.064 0.000 0.984 126 D CA 0.777 54.744 54.000 -0.055 0.000 0.834 126 D CB 0.490 41.264 40.800 -0.044 0.000 0.955 126 D HN 0.292 nan 8.370 nan 0.000 0.465 127 V N 1.496 121.375 119.914 -0.059 0.000 2.261 127 V HA -0.222 3.903 4.120 0.009 0.000 0.246 127 V C 2.625 178.664 176.094 -0.092 0.000 1.047 127 V CA 1.965 64.225 62.300 -0.067 0.000 1.015 127 V CB -0.829 30.963 31.823 -0.051 0.000 0.642 127 V HN 0.211 nan 8.190 nan 0.000 0.446 128 T N 0.085 114.588 114.554 -0.085 0.000 2.759 128 T HA -0.227 4.128 4.350 0.009 0.000 0.269 128 T C 1.879 176.491 174.700 -0.145 0.000 1.042 128 T CA 1.703 63.740 62.100 -0.105 0.000 1.140 128 T CB -0.538 68.287 68.868 -0.071 0.000 0.864 128 T HN 0.576 nan 8.240 nan 0.000 0.455 129 N N 0.958 119.583 118.700 -0.126 0.000 2.069 129 N HA -0.189 4.557 4.740 0.009 0.000 0.191 129 N C 1.394 176.820 175.510 -0.139 0.000 1.031 129 N CA 1.657 54.627 53.050 -0.132 0.000 0.852 129 N CB -0.156 38.270 38.487 -0.101 0.000 1.018 129 N HN 0.198 nan 8.380 nan 0.000 0.423 130 D N 0.419 120.742 120.400 -0.128 0.000 2.144 130 D HA -0.072 4.573 4.640 0.009 0.000 0.199 130 D C 2.154 178.329 176.300 -0.209 0.000 0.984 130 D CA 0.676 54.598 54.000 -0.130 0.000 0.834 130 D CB -0.106 40.634 40.800 -0.100 0.000 0.955 130 D HN 0.342 nan 8.370 nan 0.000 0.465 131 M N -0.366 119.064 119.600 -0.283 0.000 2.065 131 M HA -0.183 4.303 4.480 0.009 0.000 0.259 131 M C 1.773 177.612 176.300 -0.769 0.000 1.069 131 M CA 0.962 55.942 55.300 -0.533 0.000 1.110 131 M CB -0.212 32.060 32.600 -0.546 0.000 1.328 131 M HN 0.098 nan 8.290 nan 0.000 0.405 132 L N 0.382 121.307 121.223 -0.497 0.000 2.042 132 L HA -0.190 4.156 4.340 0.009 0.000 0.210 132 L C 2.253 179.066 176.870 -0.094 0.000 1.076 132 L CA 1.787 56.425 54.840 -0.336 0.000 0.749 132 L CB -1.077 40.845 42.059 -0.228 0.000 0.893 132 L HN 0.320 nan 8.230 nan 0.000 0.432 133 I N -0.876 119.631 120.570 -0.105 0.000 2.163 133 I HA -0.329 3.846 4.170 0.009 0.000 0.243 133 I C 2.566 178.694 176.117 0.019 0.000 1.085 133 I CA 1.272 62.562 61.300 -0.016 0.000 1.347 133 I CB -0.545 37.431 38.000 -0.040 0.000 1.044 133 I HN 0.224 nan 8.210 nan 0.000 0.408 134 A N 1.040 123.822 122.820 -0.062 0.000 1.902 134 A HA -0.195 4.130 4.320 0.009 0.000 0.217 134 A C 2.062 179.770 177.584 0.205 0.000 1.181 134 A CA 1.512 53.560 52.037 0.018 0.000 0.623 134 A CB -0.815 18.160 19.000 -0.042 0.000 0.818 134 A HN 0.317 nan 8.150 nan 0.000 0.443 135 F N 0.210 120.233 119.950 0.123 0.000 2.171 135 F HA -0.086 4.446 4.527 0.009 0.000 0.300 135 F C 2.168 178.107 175.800 0.233 0.000 1.090 135 F CA 1.172 59.292 58.000 0.199 0.000 1.293 135 F CB -0.928 38.318 39.000 0.410 0.000 1.013 135 F HN 0.262 nan 8.300 nan 0.000 0.486 136 K N 0.451 121.124 120.400 0.456 0.000 2.057 136 K HA -0.154 4.171 4.320 0.009 0.000 0.207 136 K C 2.301 179.020 176.600 0.198 0.000 1.049 136 K CA 1.235 57.709 56.287 0.312 0.000 0.931 136 K CB -0.285 32.376 32.500 0.268 0.000 0.714 136 K HN 0.137 nan 8.250 nan 0.000 0.440 137 A N 0.612 123.528 122.820 0.159 0.000 1.884 137 A HA -0.256 4.069 4.320 0.009 0.000 0.219 137 A C 2.206 179.846 177.584 0.094 0.000 1.197 137 A CA 2.498 54.596 52.037 0.102 0.000 0.637 137 A CB -1.174 17.870 19.000 0.074 0.000 0.827 137 A HN 0.488 nan 8.150 nan 0.000 0.450 138 S N -0.593 115.170 115.700 0.105 0.000 2.368 138 S HA -0.120 4.355 4.470 0.009 0.000 0.225 138 S C 1.932 176.582 174.600 0.083 0.000 1.030 138 S CA 1.394 59.609 58.200 0.026 0.000 0.999 138 S CB -0.577 62.647 63.200 0.039 0.000 0.844 138 S HN 0.459 nan 8.310 nan 0.000 0.459 139 I N 1.687 122.404 120.570 0.244 0.000 2.208 139 I HA -0.197 3.978 4.170 0.009 0.000 0.245 139 I C 2.177 178.447 176.117 0.255 0.000 1.097 139 I CA 1.553 63.057 61.300 0.340 0.000 1.363 139 I CB -0.427 37.701 38.000 0.213 0.000 1.051 139 I HN 0.290 nan 8.210 nan 0.000 0.413 140 D N 0.671 121.177 120.400 0.177 0.000 2.117 140 D HA -0.211 4.434 4.640 0.009 0.000 0.197 140 D C 2.101 178.530 176.300 0.216 0.000 0.987 140 D CA 1.190 55.289 54.000 0.165 0.000 0.829 140 D CB -0.172 40.698 40.800 0.117 0.000 0.961 140 D HN 0.298 nan 8.370 nan 0.000 0.460 141 K N -0.158 120.346 120.400 0.172 0.000 2.057 141 K HA -0.147 4.178 4.320 0.009 0.000 0.206 141 K C 2.067 178.812 176.600 0.241 0.000 1.050 141 K CA 0.947 57.379 56.287 0.241 0.000 0.935 141 K CB 0.046 32.603 32.500 0.095 0.000 0.715 141 K HN 0.185 nan 8.250 nan 0.000 0.439 142 H N 0.853 120.074 119.070 0.252 0.000 2.352 142 H HA -0.114 4.447 4.556 0.009 0.000 0.299 142 H C 2.255 177.761 175.328 0.296 0.000 1.097 142 H CA 1.642 57.851 56.048 0.268 0.000 1.311 142 H CB -0.277 29.718 29.762 0.389 0.000 1.377 142 H HN 0.233 nan 8.280 nan 0.000 0.504 143 I N -0.109 120.705 120.570 0.406 0.000 2.208 143 I HA -0.308 3.867 4.170 0.009 0.000 0.245 143 I C 2.676 178.970 176.117 0.296 0.000 1.097 143 I CA 1.482 62.968 61.300 0.310 0.000 1.363 143 I CB -0.312 37.822 38.000 0.222 0.000 1.051 143 I HN 0.310 nan 8.210 nan 0.000 0.413 144 W N 1.863 123.241 121.300 0.129 0.000 2.355 144 W HA -0.208 4.457 4.660 0.009 0.000 0.309 144 W C 2.324 178.890 176.519 0.078 0.000 1.206 144 W CA 1.369 58.766 57.345 0.086 0.000 1.284 144 W CB -0.537 28.952 29.460 0.050 0.000 1.145 144 W HN -0.023 nan 8.180 nan 0.000 0.502 145 M N -0.545 118.762 119.600 -0.488 0.000 2.117 145 M HA -0.162 4.323 4.480 0.009 0.000 0.262 145 M C 2.090 178.128 176.300 -0.436 0.000 1.065 145 M CA 1.813 56.647 55.300 -0.776 0.000 1.114 145 M CB -1.020 31.125 32.600 -0.759 0.000 1.361 145 M HN -0.060 nan 8.290 nan 0.000 0.408 146 F N 0.669 120.591 119.950 -0.046 0.000 2.325 146 F HA -0.094 4.437 4.527 0.008 0.000 0.299 146 F C 2.387 178.257 175.800 0.116 0.000 1.090 146 F CA 1.151 59.174 58.000 0.039 0.000 1.392 146 F CB -0.440 38.570 39.000 0.016 0.000 1.053 146 F HN 0.024 nan 8.300 nan 0.000 0.521 147 K N -0.013 120.508 120.400 0.201 0.000 2.057 147 K HA -0.068 4.257 4.320 0.009 0.000 0.206 147 K C 2.360 179.023 176.600 0.104 0.000 1.050 147 K CA 1.114 57.500 56.287 0.165 0.000 0.935 147 K CB -0.531 32.066 32.500 0.161 0.000 0.715 147 K HN 0.217 nan 8.250 nan 0.000 0.439 148 A N 1.279 124.106 122.820 0.010 0.000 1.940 148 A HA -0.197 4.128 4.320 0.009 0.000 0.219 148 A C 1.984 179.575 177.584 0.011 0.000 1.176 148 A CA 1.274 53.302 52.037 -0.015 0.000 0.631 148 A CB -0.730 18.179 19.000 -0.151 0.000 0.814 148 A HN 0.375 nan 8.150 nan 0.000 0.446 149 F N 0.539 120.432 119.950 -0.094 0.000 2.126 149 F HA -0.111 4.422 4.527 0.010 0.000 0.299 149 F C 1.586 177.396 175.800 0.016 0.000 1.096 149 F CA 1.698 59.669 58.000 -0.047 0.000 1.255 149 F CB -0.213 38.765 39.000 -0.036 0.000 0.997 149 F HN 0.117 nan 8.300 nan 0.000 0.479 150 L N 0.188 121.439 121.223 0.047 0.000 2.610 150 L HA 0.160 4.505 4.340 0.009 0.000 0.232 150 L C 1.691 178.524 176.870 -0.062 0.000 1.149 150 L CA 0.642 55.462 54.840 -0.034 0.000 0.872 150 L CB -1.111 41.026 42.059 0.130 0.000 0.992 150 L HN 0.503 nan 8.230 nan 0.000 0.447 151 G N -0.239 108.523 108.800 -0.063 0.000 2.153 151 G HA2 -0.239 3.726 3.960 0.009 0.000 0.252 151 G HA3 -0.239 3.726 3.960 0.009 0.000 0.252 151 G C 0.275 175.183 174.900 0.013 0.000 0.994 151 G CA 0.146 45.225 45.100 -0.034 0.000 0.698 151 G HN 0.209 nan 8.290 nan 0.000 0.521 152 K N -0.184 120.241 120.400 0.043 0.000 2.258 152 K HA 0.859 5.184 4.320 0.009 0.000 0.236 152 K C 0.562 177.217 176.600 0.092 0.000 1.008 152 K CA -0.055 56.269 56.287 0.062 0.000 0.869 152 K CB 1.540 34.081 32.500 0.068 0.000 1.171 152 K HN 0.590 nan 8.250 nan 0.000 0.447 153 A N 1.502 124.378 122.820 0.094 0.000 2.304 153 A HA 0.403 4.729 4.320 0.009 0.000 0.271 153 A C -1.609 176.061 177.584 0.142 0.000 1.091 153 A CA -1.193 50.917 52.037 0.122 0.000 0.812 153 A CB -0.105 18.948 19.000 0.088 0.000 1.056 153 A HN 0.367 nan 8.150 nan 0.000 0.489 154 P HA -0.124 nan 4.420 nan 0.000 0.215 154 P C 0.831 178.209 177.300 0.130 0.000 1.157 154 P CA 1.298 64.516 63.100 0.196 0.000 0.868 154 P CB -0.008 31.835 31.700 0.238 0.000 0.788 155 L N -2.044 119.237 121.223 0.096 0.000 2.653 155 L HA 0.174 4.519 4.340 0.009 0.000 0.232 155 L C 0.533 177.438 176.870 0.059 0.000 1.169 155 L CA -0.205 54.677 54.840 0.070 0.000 0.951 155 L CB -0.890 41.201 42.059 0.054 0.000 1.181 155 L HN -0.001 nan 8.230 nan 0.000 0.460 156 E N 0.000 120.241 120.200 0.068 0.000 2.725 156 E HA 0.000 4.355 4.350 0.009 0.000 0.291 156 E CA 0.000 56.435 56.400 0.058 0.000 0.976 156 E CB 0.000 29.730 29.700 0.050 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440