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_L 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 0.000 176.128 176.094 0.056 0.000 1.182 7 V CA 0.000 62.331 62.300 0.052 0.000 1.235 7 V CB 0.000 31.869 31.823 0.077 0.000 1.184 8 D N -1.884 118.560 120.400 0.073 0.000 2.781 8 D HA 0.429 5.070 4.640 0.001 0.000 0.295 8 D C 0.670 177.021 176.300 0.086 0.000 1.143 8 D CA 0.383 54.414 54.000 0.052 0.000 1.076 8 D CB 0.928 41.746 40.800 0.029 0.000 1.444 8 D HN 0.422 nan 8.370 nan 0.000 0.567 9 T N -0.018 114.566 114.554 0.050 0.000 2.652 9 T HA -0.143 4.207 4.350 0.001 0.000 0.267 9 T C 1.582 176.350 174.700 0.115 0.000 1.039 9 T CA 1.840 63.983 62.100 0.070 0.000 1.153 9 T CB -0.281 68.595 68.868 0.014 0.000 0.863 9 T HN 0.390 nan 8.240 nan 0.000 0.428 10 K N 0.712 121.146 120.400 0.057 0.000 2.044 10 K HA -0.162 4.158 4.320 0.001 0.000 0.210 10 K C 2.433 179.054 176.600 0.035 0.000 1.049 10 K CA 1.508 57.812 56.287 0.030 0.000 0.927 10 K CB -0.196 32.304 32.500 -0.000 0.000 0.713 10 K HN 0.233 nan 8.250 nan 0.000 0.443 11 E N 0.248 120.487 120.200 0.065 0.000 2.106 11 E HA -0.135 4.215 4.350 0.001 0.000 0.192 11 E C 1.592 178.272 176.600 0.133 0.000 0.984 11 E CA 0.811 57.258 56.400 0.079 0.000 0.806 11 E CB -0.229 29.524 29.700 0.090 0.000 0.750 11 E HN 0.276 nan 8.360 nan 0.000 0.458 12 F N 0.196 120.171 119.950 0.042 0.000 2.146 12 F HA -0.136 4.391 4.527 0.001 0.000 0.298 12 F C 1.648 177.501 175.800 0.089 0.000 1.096 12 F CA 0.780 58.824 58.000 0.074 0.000 1.275 12 F CB -0.097 38.919 39.000 0.027 0.000 1.008 12 F HN 0.004 nan 8.300 nan 0.000 0.480 13 L N 1.008 122.314 121.223 0.137 0.000 2.012 13 L HA -0.244 4.097 4.340 0.001 0.000 0.210 13 L C 2.250 179.072 176.870 -0.080 0.000 1.073 13 L CA 1.637 56.484 54.840 0.012 0.000 0.748 13 L CB -1.739 40.364 42.059 0.072 0.000 0.891 13 L HN 0.206 nan 8.230 nan 0.000 0.431 14 N N -1.343 117.314 118.700 -0.072 0.000 2.166 14 N HA -0.230 4.510 4.740 0.001 0.000 0.186 14 N C 2.023 177.599 175.510 0.110 0.000 1.019 14 N CA 1.092 54.056 53.050 -0.144 0.000 0.856 14 N CB -0.215 37.981 38.487 -0.485 0.000 0.993 14 N HN 0.490 nan 8.380 nan 0.000 0.426 15 H N 0.039 119.121 119.070 0.019 0.000 2.387 15 H HA -0.063 4.494 4.556 0.001 0.000 0.299 15 H C 1.048 176.348 175.328 -0.046 0.000 1.090 15 H CA 1.221 57.303 56.048 0.056 0.000 1.332 15 H CB 0.483 30.205 29.762 -0.067 0.000 1.386 15 H HN 0.268 nan 8.280 nan 0.000 0.516 16 Q N 0.307 119.951 119.800 -0.260 0.000 2.172 16 Q HA -0.054 4.287 4.340 0.001 0.000 0.200 16 Q C 2.707 178.631 176.000 -0.126 0.000 0.964 16 Q CA 0.623 56.289 55.803 -0.228 0.000 0.855 16 Q CB -0.360 28.252 28.738 -0.211 0.000 0.918 16 Q HN 0.362 nan 8.270 nan 0.000 0.444 17 V N 1.512 121.386 119.914 -0.068 0.000 2.392 17 V HA -0.267 3.853 4.120 0.001 0.000 0.249 17 V C 2.370 178.333 176.094 -0.219 0.000 1.059 17 V CA 1.832 64.087 62.300 -0.075 0.000 1.051 17 V CB -1.043 30.808 31.823 0.047 0.000 0.658 17 V HN 0.327 nan 8.190 nan 0.000 0.455 18 A N 0.234 123.025 122.820 -0.048 0.000 1.855 18 A HA -0.204 4.116 4.320 0.001 0.000 0.215 18 A C 2.102 179.539 177.584 -0.245 0.000 1.191 18 A CA 1.904 53.869 52.037 -0.119 0.000 0.613 18 A CB -0.699 18.325 19.000 0.040 0.000 0.829 18 A HN 0.554 nan 8.150 nan 0.000 0.442 19 N N 0.047 118.586 118.700 -0.269 0.000 2.061 19 N HA -0.140 4.600 4.740 0.001 0.000 0.193 19 N C 1.500 176.925 175.510 -0.142 0.000 1.030 19 N CA 1.285 54.202 53.050 -0.222 0.000 0.856 19 N CB -0.531 37.807 38.487 -0.247 0.000 1.023 19 N HN 0.269 nan 8.380 nan 0.000 0.424 20 L N 1.898 123.040 121.223 -0.135 0.000 2.042 20 L HA -0.080 4.260 4.340 0.001 0.000 0.210 20 L C 1.839 178.603 176.870 -0.177 0.000 1.076 20 L CA 1.385 56.182 54.840 -0.071 0.000 0.749 20 L CB -1.261 40.767 42.059 -0.052 0.000 0.893 20 L HN 0.263 nan 8.230 nan 0.000 0.432 21 N N -0.699 117.787 118.700 -0.357 0.000 2.223 21 N HA -0.120 4.620 4.740 0.001 0.000 0.185 21 N C 1.820 177.216 175.510 -0.190 0.000 1.016 21 N CA 1.248 54.052 53.050 -0.411 0.000 0.863 21 N CB 0.201 38.109 38.487 -0.964 0.000 0.983 21 N HN 0.206 nan 8.380 nan 0.000 0.429 22 V N 0.912 120.750 119.914 -0.126 0.000 2.379 22 V HA -0.150 3.970 4.120 0.001 0.000 0.245 22 V C 2.011 178.109 176.094 0.007 0.000 1.044 22 V CA 0.964 63.248 62.300 -0.026 0.000 1.036 22 V CB -0.626 31.190 31.823 -0.012 0.000 0.664 22 V HN 0.146 nan 8.190 nan 0.000 0.453 23 F N 1.346 121.171 119.950 -0.209 0.000 2.171 23 F HA -0.183 4.344 4.527 0.001 0.000 0.300 23 F C 2.527 178.158 175.800 -0.283 0.000 1.090 23 F CA 2.160 60.002 58.000 -0.264 0.000 1.293 23 F CB -0.885 37.910 39.000 -0.342 0.000 1.013 23 F HN 0.108 nan 8.300 nan 0.000 0.486 24 T N -0.316 114.011 114.554 -0.379 0.000 2.746 24 T HA -0.125 4.225 4.350 0.001 0.000 0.267 24 T C 2.177 176.691 174.700 -0.311 0.000 1.039 24 T CA 1.678 63.446 62.100 -0.552 0.000 1.142 24 T CB -0.481 68.040 68.868 -0.578 0.000 0.866 24 T HN 0.086 nan 8.240 nan 0.000 0.444 25 V N 1.432 121.270 119.914 -0.126 0.000 2.515 25 V HA -0.076 4.045 4.120 0.001 0.000 0.250 25 V C 2.455 178.512 176.094 -0.061 0.000 1.058 25 V CA 1.651 63.950 62.300 -0.001 0.000 1.064 25 V CB -0.514 31.355 31.823 0.076 0.000 0.675 25 V HN 0.474 nan 8.190 nan 0.000 0.461 26 K N 0.311 120.654 120.400 -0.094 0.000 2.097 26 K HA -0.130 4.191 4.320 0.001 0.000 0.205 26 K C 2.094 178.585 176.600 -0.183 0.000 1.050 26 K CA 1.537 57.782 56.287 -0.071 0.000 0.938 26 K CB -0.195 32.313 32.500 0.013 0.000 0.718 26 K HN 0.425 nan 8.250 nan 0.000 0.442 27 I N 0.634 120.980 120.570 -0.374 0.000 2.226 27 I HA -0.288 3.883 4.170 0.001 0.000 0.245 27 I C 2.310 178.226 176.117 -0.335 0.000 1.100 27 I CA 1.064 62.106 61.300 -0.431 0.000 1.374 27 I CB -0.383 37.244 38.000 -0.621 0.000 1.057 27 I HN 0.281 nan 8.210 nan 0.000 0.413 28 H N 0.392 119.180 119.070 -0.470 0.000 2.389 28 H HA -0.179 4.377 4.556 0.001 0.000 0.299 28 H C 2.134 176.891 175.328 -0.952 0.000 1.081 28 H CA 1.485 56.959 56.048 -0.958 0.000 1.345 28 H CB -0.250 28.758 29.762 -1.257 0.000 1.393 28 H HN 0.439 nan 8.280 nan 0.000 0.520 29 Q N 0.510 120.129 119.800 -0.300 0.000 2.061 29 Q HA -0.133 4.208 4.340 0.001 0.000 0.204 29 Q C 2.260 178.314 176.000 0.090 0.000 0.984 29 Q CA 1.781 57.620 55.803 0.059 0.000 0.846 29 Q CB -0.166 28.672 28.738 0.167 0.000 0.902 29 Q HN 0.421 nan 8.270 nan 0.000 0.421 30 I N 0.119 120.685 120.570 -0.007 0.000 2.226 30 I HA -0.294 3.876 4.170 0.001 0.000 0.245 30 I C 2.478 178.611 176.117 0.027 0.000 1.100 30 I CA 1.576 62.884 61.300 0.014 0.000 1.374 30 I CB -0.428 37.541 38.000 -0.052 0.000 1.057 30 I HN 0.418 nan 8.210 nan 0.000 0.413 31 H N 0.111 119.079 119.070 -0.171 0.000 2.353 31 H HA -0.226 4.330 4.556 0.001 0.000 0.300 31 H C 1.874 177.250 175.328 0.079 0.000 1.090 31 H CA 1.974 57.932 56.048 -0.150 0.000 1.327 31 H CB -0.053 29.485 29.762 -0.373 0.000 1.383 31 H HN 0.275 nan 8.280 nan 0.000 0.508 32 W N -0.510 120.718 121.300 -0.120 0.000 2.453 32 W HA -0.021 4.640 4.660 0.001 0.000 0.289 32 W C 1.547 177.825 176.519 -0.402 0.000 1.215 32 W CA 0.624 57.763 57.345 -0.343 0.000 1.297 32 W CB -1.058 28.099 29.460 -0.504 0.000 1.113 32 W HN 0.294 nan 8.180 nan 0.000 0.551 33 Y N 0.254 120.556 120.300 0.004 0.000 2.510 33 Y HA 0.063 4.614 4.550 0.001 0.000 0.273 33 Y C 1.682 177.525 175.900 -0.096 0.000 1.119 33 Y CA 0.120 58.078 58.100 -0.236 0.000 1.286 33 Y CB -0.745 37.173 38.460 -0.904 0.000 1.061 33 Y HN -0.221 nan 8.280 nan 0.000 0.542 34 M N 0.677 120.365 119.600 0.147 0.000 2.252 34 M HA 0.275 4.756 4.480 0.001 0.000 0.321 34 M C -0.461 175.978 176.300 0.231 0.000 1.070 34 M CA 0.886 56.301 55.300 0.192 0.000 1.143 34 M CB 0.704 33.407 32.600 0.171 0.000 1.498 34 M HN -0.003 nan 8.290 nan 0.000 0.445 35 R N 0.947 121.562 120.500 0.192 0.000 2.739 35 R HA 0.856 5.196 4.340 0.001 0.000 0.271 35 R C -0.818 175.569 176.300 0.144 0.000 1.010 35 R CA -0.448 55.712 56.100 0.102 0.000 0.897 35 R CB 2.406 32.730 30.300 0.039 0.000 1.236 35 R HN 1.163 nan 8.270 nan 0.000 0.466 36 G N -0.170 108.694 108.800 0.106 0.000 2.357 36 G HA2 -0.101 3.860 3.960 0.001 0.000 0.643 36 G HA3 -0.101 3.860 3.960 0.001 0.000 0.643 36 G C 0.027 175.050 174.900 0.205 0.000 1.358 36 G CA -0.861 44.354 45.100 0.192 0.000 0.986 36 G HN 0.775 nan 8.290 nan 0.000 0.620 37 H N 0.023 119.167 119.070 0.123 0.000 2.518 37 H HA -0.100 4.457 4.556 0.001 0.000 0.292 37 H C 2.031 177.481 175.328 0.204 0.000 1.068 37 H CA 1.711 57.849 56.048 0.150 0.000 1.275 37 H CB 0.276 30.111 29.762 0.121 0.000 1.375 37 H HN 0.449 nan 8.280 nan 0.000 0.563 38 N N 0.176 119.067 118.700 0.319 0.000 2.322 38 N HA -0.010 4.731 4.740 0.001 0.000 0.194 38 N C 1.197 176.828 175.510 0.201 0.000 1.126 38 N CA -0.232 52.989 53.050 0.285 0.000 0.845 38 N CB -0.027 38.677 38.487 0.362 0.000 0.976 38 N HN 0.159 nan 8.380 nan 0.000 0.475 39 F N 1.201 121.158 119.950 0.012 0.000 2.043 39 F HA -0.287 4.240 4.527 0.001 0.000 0.297 39 F C 1.418 177.145 175.800 -0.121 0.000 1.118 39 F CA 1.731 59.641 58.000 -0.151 0.000 1.202 39 F CB -0.296 38.451 39.000 -0.422 0.000 0.965 39 F HN -0.050 nan 8.300 nan 0.000 0.482 40 F N 0.154 120.161 119.950 0.095 0.000 2.095 40 F HA -0.215 4.313 4.527 0.001 0.000 0.298 40 F C 2.959 178.716 175.800 -0.073 0.000 1.104 40 F CA 1.981 59.962 58.000 -0.031 0.000 1.232 40 F CB -1.609 37.461 39.000 0.115 0.000 0.987 40 F HN 0.110 nan 8.300 nan 0.000 0.475 41 T N -0.394 114.269 114.554 0.181 0.000 2.708 41 T HA -0.141 4.210 4.350 0.001 0.000 0.266 41 T C 1.972 176.670 174.700 -0.003 0.000 1.037 41 T CA 1.213 63.365 62.100 0.086 0.000 1.146 41 T CB -0.332 68.596 68.868 0.100 0.000 0.865 41 T HN 0.011 nan 8.240 nan 0.000 0.435 42 L N 0.615 121.809 121.223 -0.048 0.000 2.217 42 L HA 0.148 4.488 4.340 0.001 0.000 0.211 42 L C 2.234 179.048 176.870 -0.093 0.000 1.107 42 L CA 1.545 56.334 54.840 -0.085 0.000 0.783 42 L CB -1.317 40.678 42.059 -0.106 0.000 0.919 42 L HN 0.500 nan 8.230 nan 0.000 0.442 43 H N 0.162 119.026 119.070 -0.344 0.000 2.321 43 H HA -0.133 4.424 4.556 0.001 0.000 0.300 43 H C 2.049 177.336 175.328 -0.068 0.000 1.087 43 H CA 2.110 57.932 56.048 -0.376 0.000 1.319 43 H CB 0.287 29.493 29.762 -0.926 0.000 1.379 43 H HN 0.413 nan 8.280 nan 0.000 0.501 44 E N -0.273 119.896 120.200 -0.052 0.000 2.106 44 E HA -0.148 4.203 4.350 0.001 0.000 0.192 44 E C 2.089 178.643 176.600 -0.077 0.000 0.984 44 E CA 0.949 57.312 56.400 -0.061 0.000 0.806 44 E CB 0.067 29.779 29.700 0.019 0.000 0.750 44 E HN 0.198 nan 8.360 nan 0.000 0.458 45 K N 0.549 120.920 120.400 -0.047 0.000 2.147 45 K HA -0.098 4.222 4.320 0.001 0.000 0.205 45 K C 1.875 178.446 176.600 -0.048 0.000 1.049 45 K CA 1.114 57.391 56.287 -0.016 0.000 0.936 45 K CB 0.057 32.575 32.500 0.029 0.000 0.722 45 K HN 0.023 nan 8.250 nan 0.000 0.446 46 M N 0.782 120.315 119.600 -0.112 0.000 2.229 46 M HA -0.112 4.369 4.480 0.001 0.000 0.264 46 M C 1.177 177.285 176.300 -0.320 0.000 1.063 46 M CA 1.399 56.572 55.300 -0.212 0.000 1.114 46 M CB -0.771 31.720 32.600 -0.181 0.000 1.387 46 M HN 0.103 nan 8.290 nan 0.000 0.420 47 D N 0.814 121.003 120.400 -0.353 0.000 2.144 47 D HA -0.133 4.508 4.640 0.001 0.000 0.200 47 D C 1.516 177.723 176.300 -0.155 0.000 0.978 47 D CA 1.046 54.837 54.000 -0.350 0.000 0.833 47 D CB -0.060 40.556 40.800 -0.307 0.000 0.961 47 D HN 0.304 nan 8.370 nan 0.000 0.470 48 D N -0.054 120.285 120.400 -0.102 0.000 2.123 48 D HA -0.093 4.548 4.640 0.001 0.000 0.200 48 D C 2.171 178.453 176.300 -0.030 0.000 0.976 48 D CA 0.254 54.230 54.000 -0.040 0.000 0.831 48 D CB -0.182 40.616 40.800 -0.003 0.000 0.974 48 D HN 0.126 nan 8.370 nan 0.000 0.469 49 L N 0.158 121.351 121.223 -0.050 0.000 2.046 49 L HA -0.167 4.173 4.340 0.001 0.000 0.208 49 L C 2.263 179.094 176.870 -0.065 0.000 1.077 49 L CA 1.250 56.073 54.840 -0.028 0.000 0.747 49 L CB -0.896 41.055 42.059 -0.180 0.000 0.896 49 L HN 0.087 nan 8.230 nan 0.000 0.432 50 Y N -0.462 119.651 120.300 -0.311 0.000 2.128 50 Y HA -0.288 4.263 4.550 0.001 0.000 0.284 50 Y C 2.660 178.407 175.900 -0.255 0.000 1.154 50 Y CA 2.007 59.867 58.100 -0.400 0.000 1.149 50 Y CB -0.144 37.969 38.460 -0.579 0.000 0.976 50 Y HN 0.142 nan 8.280 nan 0.000 0.505 51 S N -0.252 115.412 115.700 -0.059 0.000 2.371 51 S HA -0.201 4.269 4.470 0.001 0.000 0.224 51 S C 1.913 176.419 174.600 -0.156 0.000 1.029 51 S CA 1.251 59.405 58.200 -0.077 0.000 0.978 51 S CB -0.372 62.817 63.200 -0.020 0.000 0.833 51 S HN 0.629 nan 8.310 nan 0.000 0.466 52 E N 0.472 120.582 120.200 -0.151 0.000 2.058 52 E HA -0.170 4.181 4.350 0.001 0.000 0.194 52 E C 1.495 177.831 176.600 -0.441 0.000 0.997 52 E CA 1.251 57.490 56.400 -0.269 0.000 0.801 52 E CB -0.215 29.325 29.700 -0.267 0.000 0.746 52 E HN 0.512 nan 8.360 nan 0.000 0.450 53 F N 0.384 120.159 119.950 -0.292 0.000 2.293 53 F HA 0.065 4.593 4.527 0.002 0.000 0.300 53 F C 2.326 177.915 175.800 -0.351 0.000 1.086 53 F CA 1.059 58.872 58.000 -0.312 0.000 1.375 53 F CB -0.591 38.234 39.000 -0.292 0.000 1.045 53 F HN 0.165 nan 8.300 nan 0.000 0.516 54 G N -0.276 108.341 108.800 -0.306 0.000 2.418 54 G HA2 -0.207 3.753 3.960 0.001 0.000 0.217 54 G HA3 -0.207 3.753 3.960 0.001 0.000 0.217 54 G C 1.561 176.332 174.900 -0.215 0.000 1.158 54 G CA 0.754 45.658 45.100 -0.326 0.000 0.771 54 G HN 0.345 nan 8.290 nan 0.000 0.545 55 E N 0.018 120.090 120.200 -0.213 0.000 2.107 55 E HA -0.089 4.262 4.350 0.001 0.000 0.191 55 E C 2.658 179.133 176.600 -0.207 0.000 0.982 55 E CA 0.613 56.913 56.400 -0.166 0.000 0.809 55 E CB -0.100 29.515 29.700 -0.143 0.000 0.756 55 E HN 0.496 nan 8.360 nan 0.000 0.459 56 Q N 0.159 119.733 119.800 -0.378 0.000 2.096 56 Q HA -0.185 4.156 4.340 0.001 0.000 0.204 56 Q C 2.272 178.134 176.000 -0.230 0.000 0.982 56 Q CA 1.089 56.537 55.803 -0.591 0.000 0.850 56 Q CB -0.140 28.069 28.738 -0.883 0.000 0.901 56 Q HN 0.294 nan 8.270 nan 0.000 0.422 57 M N 0.962 120.460 119.600 -0.170 0.000 2.065 57 M HA -0.223 4.257 4.480 0.001 0.000 0.259 57 M C 1.392 177.665 176.300 -0.046 0.000 1.069 57 M CA 1.911 57.155 55.300 -0.093 0.000 1.110 57 M CB -0.545 31.972 32.600 -0.138 0.000 1.328 57 M HN 0.101 nan 8.290 nan 0.000 0.405 58 D N -0.133 120.236 120.400 -0.051 0.000 2.144 58 D HA -0.164 4.477 4.640 0.001 0.000 0.199 58 D C 1.753 178.068 176.300 0.024 0.000 0.984 58 D CA 1.446 55.439 54.000 -0.011 0.000 0.834 58 D CB 0.078 40.868 40.800 -0.015 0.000 0.955 58 D HN 0.532 nan 8.370 nan 0.000 0.465 59 E N -0.632 119.597 120.200 0.049 0.000 2.107 59 E HA -0.095 4.255 4.350 0.001 0.000 0.191 59 E C 2.253 178.938 176.600 0.142 0.000 0.982 59 E CA 0.464 56.935 56.400 0.119 0.000 0.809 59 E CB 0.211 30.056 29.700 0.242 0.000 0.756 59 E HN 0.165 nan 8.360 nan 0.000 0.459 60 V N 1.508 121.520 119.914 0.164 0.000 2.295 60 V HA -0.278 3.843 4.120 0.001 0.000 0.246 60 V C 2.367 178.499 176.094 0.063 0.000 1.049 60 V CA 1.900 64.287 62.300 0.144 0.000 1.024 60 V CB -0.687 31.222 31.823 0.143 0.000 0.648 60 V HN 0.312 nan 8.190 nan 0.000 0.447 61 A N -0.267 122.578 122.820 0.042 0.000 1.883 61 A HA -0.287 4.033 4.320 0.001 0.000 0.217 61 A C 2.127 179.725 177.584 0.023 0.000 1.186 61 A CA 2.166 54.219 52.037 0.025 0.000 0.624 61 A CB -0.534 18.485 19.000 0.032 0.000 0.822 61 A HN 0.660 nan 8.150 nan 0.000 0.444 62 E N -1.270 118.949 120.200 0.031 0.000 2.208 62 E HA -0.165 4.185 4.350 0.001 0.000 0.193 62 E C 2.198 178.809 176.600 0.019 0.000 0.988 62 E CA 0.989 57.404 56.400 0.024 0.000 0.828 62 E CB -0.076 29.640 29.700 0.026 0.000 0.763 62 E HN 0.490 nan 8.360 nan 0.000 0.478 63 R N 1.204 121.719 120.500 0.025 0.000 2.090 63 R HA -0.091 4.249 4.340 0.001 0.000 0.228 63 R C 2.062 178.365 176.300 0.005 0.000 1.110 63 R CA 0.729 56.836 56.100 0.012 0.000 0.973 63 R CB -0.590 29.716 30.300 0.010 0.000 0.869 63 R HN 0.170 nan 8.270 nan 0.000 0.440 64 L N 0.029 121.256 121.223 0.007 0.000 1.976 64 L HA -0.077 4.263 4.340 0.001 0.000 0.209 64 L C 1.847 178.711 176.870 -0.011 0.000 1.071 64 L CA 1.703 56.539 54.840 -0.007 0.000 0.746 64 L CB -1.024 41.022 42.059 -0.023 0.000 0.890 64 L HN 0.287 nan 8.230 nan 0.000 0.432 65 L N 0.167 121.386 121.223 -0.007 0.000 2.043 65 L HA -0.203 4.137 4.340 0.001 0.000 0.212 65 L C 2.586 179.454 176.870 -0.004 0.000 1.075 65 L CA 2.168 57.005 54.840 -0.006 0.000 0.752 65 L CB -1.446 40.615 42.059 0.003 0.000 0.891 65 L HN 0.426 nan 8.230 nan 0.000 0.432 66 A N -0.585 122.234 122.820 -0.002 0.000 2.067 66 A HA -0.089 4.232 4.320 0.001 0.000 0.219 66 A C 1.892 179.472 177.584 -0.006 0.000 1.158 66 A CA 1.419 53.455 52.037 -0.003 0.000 0.661 66 A CB -0.839 18.159 19.000 -0.003 0.000 0.801 66 A HN 0.598 nan 8.150 nan 0.000 0.452 67 I N -4.886 115.680 120.570 -0.008 0.000 3.858 67 I HA 0.510 4.681 4.170 0.001 0.000 0.325 67 I C 0.982 177.094 176.117 -0.009 0.000 1.403 67 I CA 0.442 61.736 61.300 -0.009 0.000 1.169 67 I CB -0.321 37.673 38.000 -0.010 0.000 1.077 67 I HN 0.281 nan 8.210 nan 0.000 0.403 68 G N 0.968 109.763 108.800 -0.009 0.000 2.141 68 G HA2 -0.208 3.753 3.960 0.001 0.000 0.242 68 G HA3 -0.208 3.753 3.960 0.001 0.000 0.242 68 G C 0.487 175.379 174.900 -0.015 0.000 0.982 68 G CA -0.148 44.946 45.100 -0.010 0.000 0.662 68 G HN 0.830 nan 8.290 nan 0.000 0.527 69 G N -0.836 107.952 108.800 -0.021 0.000 2.525 69 G HA2 0.615 4.576 3.960 0.001 0.000 0.287 69 G HA3 0.615 4.576 3.960 0.001 0.000 0.287 69 G C -0.134 174.741 174.900 -0.043 0.000 1.350 69 G CA 0.415 45.493 45.100 -0.036 0.000 1.039 69 G HN 0.954 nan 8.290 nan 0.000 0.513 70 S N 1.736 117.392 115.700 -0.073 0.000 2.789 70 S HA 0.453 4.924 4.470 0.001 0.000 0.286 70 S C -2.647 171.875 174.600 -0.129 0.000 1.153 70 S CA -0.599 57.560 58.200 -0.068 0.000 1.084 70 S CB 2.214 65.385 63.200 -0.048 0.000 1.036 70 S HN 0.546 nan 8.310 nan 0.000 0.484 71 P HA 0.278 nan 4.420 nan 0.000 0.272 71 P C -0.572 176.710 177.300 -0.031 0.000 1.223 71 P CA -0.432 62.604 63.100 -0.107 0.000 0.784 71 P CB 0.319 32.027 31.700 0.012 0.000 0.923 72 F N 0.669 120.707 119.950 0.147 0.000 2.496 72 F HA 0.171 4.699 4.527 0.001 0.000 0.344 72 F C 1.591 177.502 175.800 0.184 0.000 1.155 72 F CA 0.622 58.706 58.000 0.141 0.000 1.302 72 F CB -0.045 39.108 39.000 0.256 0.000 1.159 72 F HN 0.354 nan 8.300 nan 0.000 0.595 73 S N -1.098 114.692 115.700 0.150 0.000 2.745 73 S HA 0.341 4.812 4.470 0.001 0.000 0.232 73 S C -0.596 173.862 174.600 -0.236 0.000 0.804 73 S CA -0.176 58.044 58.200 0.033 0.000 1.071 73 S CB -0.397 62.860 63.200 0.096 0.000 1.480 73 S HN 0.797 nan 8.310 nan 0.000 0.467 74 T N -1.336 112.810 114.554 -0.681 0.000 2.932 74 T HA 0.615 4.966 4.350 0.001 0.000 0.318 74 T C 0.497 174.641 174.700 -0.926 0.000 1.265 74 T CA -0.870 60.899 62.100 -0.550 0.000 1.036 74 T CB 0.850 69.537 68.868 -0.301 0.000 1.209 74 T HN -0.053 nan 8.240 nan 0.000 0.484 75 L N 1.244 122.198 121.223 -0.449 0.000 2.127 75 L HA 0.075 4.416 4.340 0.001 0.000 0.211 75 L C 2.701 179.447 176.870 -0.206 0.000 1.089 75 L CA 1.729 56.435 54.840 -0.223 0.000 0.757 75 L CB -0.773 41.285 42.059 -0.002 0.000 0.899 75 L HN 0.862 nan 8.230 nan 0.000 0.434 76 K N 0.188 120.459 120.400 -0.215 0.000 2.002 76 K HA -0.212 4.109 4.320 0.001 0.000 0.209 76 K C 2.000 178.478 176.600 -0.203 0.000 1.048 76 K CA 1.683 57.879 56.287 -0.151 0.000 0.930 76 K CB -0.066 32.362 32.500 -0.120 0.000 0.714 76 K HN 0.341 nan 8.250 nan 0.000 0.438 77 E N -0.362 119.650 120.200 -0.314 0.000 2.118 77 E HA -0.189 4.162 4.350 0.001 0.000 0.195 77 E C 1.935 178.310 176.600 -0.376 0.000 0.992 77 E CA 1.391 57.547 56.400 -0.406 0.000 0.804 77 E CB -0.159 29.294 29.700 -0.412 0.000 0.741 77 E HN 0.261 nan 8.360 nan 0.000 0.458 78 F N 0.694 120.520 119.950 -0.207 0.000 2.075 78 F HA -0.134 4.393 4.527 0.001 0.000 0.297 78 F C 2.219 177.929 175.800 -0.151 0.000 1.113 78 F CA 0.815 58.719 58.000 -0.160 0.000 1.218 78 F CB -1.069 37.899 39.000 -0.053 0.000 0.984 78 F HN -0.002 nan 8.300 nan 0.000 0.472 79 L N -0.155 121.113 121.223 0.074 0.000 2.079 79 L HA -0.239 4.102 4.340 0.001 0.000 0.210 79 L C 2.296 179.151 176.870 -0.025 0.000 1.081 79 L CA 1.532 56.387 54.840 0.024 0.000 0.752 79 L CB -0.583 41.483 42.059 0.011 0.000 0.896 79 L HN 0.239 nan 8.230 nan 0.000 0.433 80 E N -0.307 119.842 120.200 -0.085 0.000 2.208 80 E HA -0.163 4.188 4.350 0.001 0.000 0.193 80 E C 1.385 177.929 176.600 -0.094 0.000 0.988 80 E CA 1.199 57.541 56.400 -0.097 0.000 0.828 80 E CB -0.005 29.611 29.700 -0.140 0.000 0.763 80 E HN 0.586 nan 8.360 nan 0.000 0.478 81 N N 0.046 118.657 118.700 -0.148 0.000 2.322 81 N HA 0.111 4.851 4.740 0.001 0.000 0.181 81 N C -0.142 175.413 175.510 0.075 0.000 1.088 81 N CA 0.155 53.175 53.050 -0.050 0.000 0.885 81 N CB 0.634 38.994 38.487 -0.211 0.000 1.013 81 N HN -0.005 nan 8.380 nan 0.000 0.472 82 A N 0.541 123.357 122.820 -0.007 0.000 2.498 82 A HA 0.252 4.573 4.320 0.001 0.000 0.239 82 A C 1.243 178.859 177.584 0.052 0.000 1.068 82 A CA 0.029 52.032 52.037 -0.056 0.000 0.766 82 A CB 0.173 19.139 19.000 -0.057 0.000 1.003 82 A HN 0.340 nan 8.150 nan 0.000 0.497 83 S N 1.278 117.018 115.700 0.066 0.000 2.486 83 S HA 0.086 4.556 4.470 0.001 0.000 0.220 83 S C 0.517 175.130 174.600 0.022 0.000 1.011 83 S CA 0.352 58.633 58.200 0.135 0.000 0.921 83 S CB -0.408 62.956 63.200 0.274 0.000 0.785 83 S HN 0.471 nan 8.310 nan 0.000 0.517 84 V N 3.430 123.318 119.914 -0.044 0.000 2.655 84 V HA 0.216 4.337 4.120 0.001 0.000 0.300 84 V C 0.238 176.314 176.094 -0.031 0.000 1.044 84 V CA 0.011 62.270 62.300 -0.069 0.000 1.095 84 V CB 0.689 32.446 31.823 -0.110 0.000 0.952 84 V HN 0.384 nan 8.190 nan 0.000 0.485 85 E N 4.154 124.337 120.200 -0.027 0.000 2.231 85 E HA 0.442 4.793 4.350 0.001 0.000 0.277 85 E C -0.202 176.400 176.600 0.004 0.000 0.999 85 E CA -0.360 56.037 56.400 -0.006 0.000 0.827 85 E CB 1.869 31.564 29.700 -0.007 0.000 1.101 85 E HN 0.898 nan 8.360 nan 0.000 0.393 86 E N 0.101 120.312 120.200 0.018 0.000 2.369 86 E HA 0.833 5.183 4.350 0.001 0.000 0.270 86 E C -1.421 175.199 176.600 0.033 0.000 0.909 86 E CA -1.332 55.088 56.400 0.033 0.000 0.775 86 E CB 2.027 31.755 29.700 0.047 0.000 1.270 86 E HN 0.322 nan 8.360 nan 0.000 0.445 87 A N 2.136 124.982 122.820 0.044 0.000 2.488 87 A HA 0.525 4.845 4.320 0.001 0.000 0.295 87 A C -2.686 174.931 177.584 0.055 0.000 1.045 87 A CA -1.352 50.706 52.037 0.036 0.000 0.703 87 A CB 0.971 19.978 19.000 0.013 0.000 1.271 87 A HN 0.605 nan 8.150 nan 0.000 0.400 88 P HA 0.035 nan 4.420 nan 0.000 0.268 88 P C -1.032 176.287 177.300 0.031 0.000 1.208 88 P CA 0.334 63.473 63.100 0.065 0.000 0.777 88 P CB 0.299 32.024 31.700 0.042 0.000 0.875 89 Y N 1.776 121.992 120.300 -0.141 0.000 2.425 89 Y HA 0.204 4.755 4.550 0.001 0.000 0.347 89 Y C 1.434 177.170 175.900 -0.274 0.000 0.976 89 Y CA 0.383 58.300 58.100 -0.305 0.000 1.190 89 Y CB 0.745 38.756 38.460 -0.749 0.000 1.136 89 Y HN 0.479 nan 8.280 nan 0.000 0.517 90 T N 1.623 115.923 114.554 -0.423 0.000 3.205 90 T HA 0.133 4.483 4.350 0.001 0.000 0.238 90 T C 0.541 175.010 174.700 -0.385 0.000 0.974 90 T CA -0.170 61.763 62.100 -0.279 0.000 1.246 90 T CB -0.204 68.564 68.868 -0.167 0.000 1.007 90 T HN 0.441 nan 8.240 nan 0.000 0.414 91 K N 2.911 123.030 120.400 -0.469 0.000 2.154 91 K HA 0.399 4.719 4.320 0.001 0.000 0.264 91 K C -3.014 173.242 176.600 -0.573 0.000 1.008 91 K CA -1.775 54.283 56.287 -0.382 0.000 0.937 91 K CB 0.803 33.154 32.500 -0.247 0.000 1.002 91 K HN 0.024 nan 8.250 nan 0.000 0.469 92 P HA 0.232 nan 4.420 nan 0.000 0.293 92 P C -1.297 175.988 177.300 -0.024 0.000 1.313 92 P CA -0.305 62.762 63.100 -0.055 0.000 0.787 92 P CB 1.041 32.783 31.700 0.070 0.000 0.910 93 K N 1.269 121.704 120.400 0.059 0.000 2.106 93 K HA 0.524 4.845 4.320 0.001 0.000 0.246 93 K C 0.262 176.945 176.600 0.138 0.000 0.987 93 K CA -0.632 55.704 56.287 0.082 0.000 0.904 93 K CB 0.742 33.309 32.500 0.111 0.000 1.071 93 K HN 0.273 nan 8.250 nan 0.000 0.453 94 T N 1.530 116.149 114.554 0.109 0.000 2.913 94 T HA 0.031 4.381 4.350 0.001 0.000 0.287 94 T C 1.187 175.979 174.700 0.153 0.000 1.008 94 T CA -0.527 61.645 62.100 0.121 0.000 1.067 94 T CB 0.803 69.727 68.868 0.094 0.000 0.996 94 T HN 0.558 nan 8.240 nan 0.000 0.513 95 M N 1.782 121.489 119.600 0.179 0.000 2.106 95 M HA -0.148 4.332 4.480 0.001 0.000 0.259 95 M C 1.304 177.754 176.300 0.249 0.000 1.068 95 M CA 1.885 57.318 55.300 0.222 0.000 1.100 95 M CB -0.679 32.090 32.600 0.282 0.000 1.351 95 M HN 0.544 nan 8.290 nan 0.000 0.404 96 D N -0.498 120.038 120.400 0.227 0.000 2.117 96 D HA -0.165 4.475 4.640 0.001 0.000 0.197 96 D C 2.062 178.449 176.300 0.145 0.000 0.987 96 D CA 1.431 55.553 54.000 0.205 0.000 0.829 96 D CB -0.365 40.508 40.800 0.122 0.000 0.961 96 D HN 0.577 nan 8.370 nan 0.000 0.460 97 Q N -0.062 119.806 119.800 0.114 0.000 2.084 97 Q HA -0.071 4.270 4.340 0.001 0.000 0.202 97 Q C 2.451 178.502 176.000 0.086 0.000 0.978 97 Q CA 0.720 56.575 55.803 0.085 0.000 0.844 97 Q CB -0.103 28.678 28.738 0.072 0.000 0.898 97 Q HN 0.324 nan 8.270 nan 0.000 0.426 98 L N -0.176 121.112 121.223 0.108 0.000 2.017 98 L HA -0.190 4.150 4.340 0.001 0.000 0.208 98 L C 2.467 179.355 176.870 0.030 0.000 1.073 98 L CA 0.701 55.591 54.840 0.083 0.000 0.745 98 L CB -0.408 41.712 42.059 0.103 0.000 0.894 98 L HN 0.339 nan 8.230 nan 0.000 0.432 99 M N -0.337 119.299 119.600 0.061 0.000 2.108 99 M HA -0.217 4.264 4.480 0.001 0.000 0.261 99 M C 2.104 178.415 176.300 0.019 0.000 1.066 99 M CA 1.672 56.988 55.300 0.026 0.000 1.107 99 M CB -1.072 31.651 32.600 0.205 0.000 1.356 99 M HN 0.254 nan 8.290 nan 0.000 0.406 100 E N -0.085 120.154 120.200 0.064 0.000 2.110 100 E HA -0.218 4.133 4.350 0.001 0.000 0.193 100 E C 1.700 178.300 176.600 0.001 0.000 0.988 100 E CA 1.262 57.689 56.400 0.044 0.000 0.804 100 E CB -0.088 29.644 29.700 0.054 0.000 0.745 100 E HN 0.426 nan 8.360 nan 0.000 0.458 101 D N 0.659 121.057 120.400 -0.004 0.000 2.117 101 D HA -0.130 4.511 4.640 0.001 0.000 0.198 101 D C 1.894 178.158 176.300 -0.059 0.000 0.982 101 D CA 0.585 54.573 54.000 -0.020 0.000 0.828 101 D CB -0.079 40.724 40.800 0.005 0.000 0.967 101 D HN 0.102 nan 8.370 nan 0.000 0.464 102 L N 0.081 121.249 121.223 -0.092 0.000 1.994 102 L HA -0.152 4.189 4.340 0.001 0.000 0.208 102 L C 2.381 179.136 176.870 -0.192 0.000 1.071 102 L CA 1.129 55.875 54.840 -0.157 0.000 0.745 102 L CB -0.404 41.444 42.059 -0.351 0.000 0.892 102 L HN -0.003 nan 8.230 nan 0.000 0.431 103 V N 0.137 119.962 119.914 -0.147 0.000 2.407 103 V HA -0.218 3.902 4.120 0.001 0.000 0.248 103 V C 2.667 178.708 176.094 -0.088 0.000 1.055 103 V CA 1.790 64.041 62.300 -0.080 0.000 1.049 103 V CB -1.079 30.759 31.823 0.024 0.000 0.662 103 V HN 0.658 nan 8.190 nan 0.000 0.455 104 G N -0.732 108.019 108.800 -0.081 0.000 2.422 104 G HA2 -0.229 3.732 3.960 0.001 0.000 0.218 104 G HA3 -0.229 3.732 3.960 0.001 0.000 0.218 104 G C 1.678 176.483 174.900 -0.158 0.000 1.146 104 G CA 1.482 46.532 45.100 -0.085 0.000 0.769 104 G HN 0.478 nan 8.290 nan 0.000 0.547 105 T N 1.323 115.734 114.554 -0.239 0.000 2.821 105 T HA 0.012 4.362 4.350 0.001 0.000 0.267 105 T C 2.418 176.777 174.700 -0.569 0.000 1.046 105 T CA 0.669 62.517 62.100 -0.420 0.000 1.139 105 T CB -0.149 68.392 68.868 -0.545 0.000 0.871 105 T HN 0.148 nan 8.240 nan 0.000 0.454 106 L N 0.663 121.584 121.223 -0.503 0.000 2.017 106 L HA -0.129 4.212 4.340 0.001 0.000 0.208 106 L C 2.733 179.462 176.870 -0.236 0.000 1.073 106 L CA 1.521 56.118 54.840 -0.405 0.000 0.745 106 L CB -0.544 41.399 42.059 -0.193 0.000 0.894 106 L HN 0.316 nan 8.230 nan 0.000 0.432 107 E N 0.118 120.228 120.200 -0.150 0.000 2.085 107 E HA -0.275 4.075 4.350 0.001 0.000 0.194 107 E C 2.228 178.773 176.600 -0.093 0.000 0.994 107 E CA 1.272 57.624 56.400 -0.079 0.000 0.801 107 E CB -0.189 29.490 29.700 -0.035 0.000 0.743 107 E HN 0.412 nan 8.360 nan 0.000 0.453 108 L N 0.817 121.960 121.223 -0.134 0.000 2.042 108 L HA -0.216 4.125 4.340 0.001 0.000 0.210 108 L C 2.168 178.975 176.870 -0.106 0.000 1.076 108 L CA 1.251 56.029 54.840 -0.102 0.000 0.749 108 L CB -0.092 41.892 42.059 -0.124 0.000 0.893 108 L HN 0.162 nan 8.230 nan 0.000 0.432 109 L N -0.375 120.706 121.223 -0.237 0.000 2.046 109 L HA -0.220 4.121 4.340 0.001 0.000 0.208 109 L C 2.872 179.565 176.870 -0.295 0.000 1.077 109 L CA 1.411 56.061 54.840 -0.316 0.000 0.747 109 L CB -0.618 41.122 42.059 -0.530 0.000 0.896 109 L HN 0.344 nan 8.230 nan 0.000 0.432 110 R N 0.404 120.786 120.500 -0.197 0.000 2.080 110 R HA -0.206 4.135 4.340 0.001 0.000 0.236 110 R C 1.839 178.177 176.300 0.063 0.000 1.137 110 R CA 2.219 58.281 56.100 -0.063 0.000 0.943 110 R CB -0.241 30.054 30.300 -0.008 0.000 0.846 110 R HN 0.343 nan 8.270 nan 0.000 0.431 111 D N 0.294 120.724 120.400 0.050 0.000 2.117 111 D HA -0.142 4.498 4.640 0.001 0.000 0.198 111 D C 1.800 178.201 176.300 0.167 0.000 0.982 111 D CA 1.297 55.351 54.000 0.091 0.000 0.828 111 D CB -0.187 40.647 40.800 0.057 0.000 0.967 111 D HN 0.479 nan 8.370 nan 0.000 0.464 112 E N -0.320 120.015 120.200 0.225 0.000 2.107 112 E HA -0.144 4.207 4.350 0.001 0.000 0.191 112 E C 2.004 178.978 176.600 0.624 0.000 0.982 112 E CA 0.456 57.092 56.400 0.393 0.000 0.809 112 E CB -0.129 29.813 29.700 0.403 0.000 0.756 112 E HN 0.310 nan 8.360 nan 0.000 0.459 113 Y N 1.600 122.089 120.300 0.317 0.000 2.165 113 Y HA -0.212 4.338 4.550 0.001 0.000 0.286 113 Y C 2.393 178.359 175.900 0.110 0.000 1.155 113 Y CA 1.056 59.349 58.100 0.323 0.000 1.164 113 Y CB -0.508 38.106 38.460 0.256 0.000 0.978 113 Y HN -0.074 nan 8.280 nan 0.000 0.513 114 K N 0.567 121.125 120.400 0.264 0.000 2.074 114 K HA -0.196 4.125 4.320 0.001 0.000 0.209 114 K C 1.765 178.382 176.600 0.028 0.000 1.048 114 K CA 1.639 57.994 56.287 0.114 0.000 0.926 114 K CB -0.293 32.266 32.500 0.098 0.000 0.713 114 K HN 0.244 nan 8.250 nan 0.000 0.444 115 Q N -0.730 119.101 119.800 0.053 0.000 2.046 115 Q HA -0.001 4.339 4.340 0.001 0.000 0.200 115 Q C 2.254 178.098 176.000 -0.260 0.000 0.975 115 Q CA 1.785 57.568 55.803 -0.033 0.000 0.836 115 Q CB -1.034 27.744 28.738 0.066 0.000 0.896 115 Q HN 0.485 nan 8.270 nan 0.000 0.428 116 G N 1.069 109.517 108.800 -0.585 0.000 2.422 116 G HA2 -0.200 3.761 3.960 0.001 0.000 0.218 116 G HA3 -0.200 3.761 3.960 0.001 0.000 0.218 116 G C 1.606 176.157 174.900 -0.582 0.000 1.146 116 G CA 0.588 44.885 45.100 -1.338 0.000 0.769 116 G HN 0.291 nan 8.290 nan 0.000 0.547 117 I N 0.450 120.836 120.570 -0.307 0.000 2.163 117 I HA -0.182 3.989 4.170 0.001 0.000 0.243 117 I C 2.810 178.829 176.117 -0.163 0.000 1.085 117 I CA 1.395 62.585 61.300 -0.183 0.000 1.347 117 I CB -0.157 37.796 38.000 -0.077 0.000 1.044 117 I HN 0.244 nan 8.210 nan 0.000 0.408 118 E N 0.189 120.304 120.200 -0.142 0.000 2.072 118 E HA -0.246 4.104 4.350 0.001 0.000 0.191 118 E C 2.102 178.629 176.600 -0.122 0.000 0.985 118 E CA 1.152 57.490 56.400 -0.104 0.000 0.801 118 E CB -0.207 29.448 29.700 -0.074 0.000 0.750 118 E HN 0.300 nan 8.360 nan 0.000 0.452 119 L N 0.971 122.092 121.223 -0.171 0.000 1.989 119 L HA -0.175 4.166 4.340 0.001 0.000 0.211 119 L C 2.369 179.158 176.870 -0.135 0.000 1.071 119 L CA 2.181 56.929 54.840 -0.153 0.000 0.749 119 L CB -1.196 40.727 42.059 -0.227 0.000 0.890 119 L HN 0.012 nan 8.230 nan 0.000 0.431 120 T N -1.299 113.146 114.554 -0.182 0.000 2.929 120 T HA -0.167 4.184 4.350 0.001 0.000 0.271 120 T C 1.600 176.238 174.700 -0.104 0.000 1.085 120 T CA 1.354 63.366 62.100 -0.146 0.000 1.125 120 T CB -0.374 68.378 68.868 -0.193 0.000 0.874 120 T HN 0.572 nan 8.240 nan 0.000 0.494 121 D N 0.786 121.124 120.400 -0.103 0.000 2.110 121 D HA -0.028 4.612 4.640 0.001 0.000 0.202 121 D C 2.162 178.426 176.300 -0.059 0.000 0.975 121 D CA 1.041 54.996 54.000 -0.075 0.000 0.839 121 D CB -0.262 40.495 40.800 -0.071 0.000 0.996 121 D HN 0.346 nan 8.370 nan 0.000 0.464 122 K N 0.449 120.813 120.400 -0.060 0.000 2.160 122 K HA -0.164 4.157 4.320 0.001 0.000 0.206 122 K C 1.763 178.339 176.600 -0.040 0.000 1.047 122 K CA 1.379 57.639 56.287 -0.045 0.000 0.930 122 K CB 0.043 32.517 32.500 -0.043 0.000 0.720 122 K HN 0.186 nan 8.250 nan 0.000 0.450 123 E N -1.255 118.917 120.200 -0.047 0.000 2.371 123 E HA 0.007 4.358 4.350 0.001 0.000 0.194 123 E C 0.825 177.403 176.600 -0.037 0.000 1.012 123 E CA 0.461 56.837 56.400 -0.039 0.000 0.860 123 E CB 0.277 29.951 29.700 -0.042 0.000 0.811 123 E HN 0.591 nan 8.360 nan 0.000 0.502 124 G N 2.699 111.473 108.800 -0.043 0.000 2.143 124 G HA2 -0.254 3.706 3.960 0.001 0.000 0.248 124 G HA3 -0.254 3.706 3.960 0.001 0.000 0.248 124 G C -0.086 174.789 174.900 -0.041 0.000 0.991 124 G CA 0.350 45.426 45.100 -0.039 0.000 0.689 124 G HN 0.278 nan 8.290 nan 0.000 0.522 125 D N 0.914 121.285 120.400 -0.049 0.000 2.470 125 D HA 0.264 4.905 4.640 0.001 0.000 0.226 125 D C 1.400 177.665 176.300 -0.059 0.000 1.196 125 D CA -0.245 53.726 54.000 -0.049 0.000 0.979 125 D CB -0.025 40.745 40.800 -0.051 0.000 1.059 125 D HN 0.336 nan 8.370 nan 0.000 0.515 126 D N 2.362 122.731 120.400 -0.052 0.000 2.117 126 D HA -0.145 4.495 4.640 0.001 0.000 0.197 126 D C 2.008 178.269 176.300 -0.066 0.000 0.987 126 D CA 0.776 54.743 54.000 -0.056 0.000 0.829 126 D CB 0.366 41.139 40.800 -0.044 0.000 0.961 126 D HN 0.289 nan 8.370 nan 0.000 0.460 127 V N 1.535 121.413 119.914 -0.060 0.000 2.255 127 V HA -0.250 3.871 4.120 0.001 0.000 0.247 127 V C 2.636 178.674 176.094 -0.094 0.000 1.051 127 V CA 2.142 64.402 62.300 -0.068 0.000 1.018 127 V CB -0.881 30.911 31.823 -0.052 0.000 0.641 127 V HN 0.232 nan 8.190 nan 0.000 0.445 128 T N -0.016 114.484 114.554 -0.090 0.000 2.788 128 T HA -0.220 4.131 4.350 0.001 0.000 0.268 128 T C 1.881 176.489 174.700 -0.153 0.000 1.044 128 T CA 1.605 63.636 62.100 -0.113 0.000 1.139 128 T CB -0.543 68.277 68.868 -0.080 0.000 0.867 128 T HN 0.560 nan 8.240 nan 0.000 0.454 129 N N 1.098 119.719 118.700 -0.131 0.000 2.036 129 N HA -0.195 4.546 4.740 0.001 0.000 0.195 129 N C 1.346 176.771 175.510 -0.142 0.000 1.037 129 N CA 1.721 54.690 53.050 -0.135 0.000 0.855 129 N CB -0.179 38.247 38.487 -0.102 0.000 1.033 129 N HN 0.208 nan 8.380 nan 0.000 0.423 130 D N 0.283 120.605 120.400 -0.131 0.000 2.178 130 D HA -0.050 4.591 4.640 0.001 0.000 0.202 130 D C 2.111 178.285 176.300 -0.211 0.000 0.974 130 D CA 0.590 54.511 54.000 -0.132 0.000 0.841 130 D CB -0.070 40.671 40.800 -0.098 0.000 0.953 130 D HN 0.364 nan 8.370 nan 0.000 0.478 131 M N -0.419 119.006 119.600 -0.293 0.000 2.067 131 M HA -0.157 4.324 4.480 0.001 0.000 0.260 131 M C 1.712 177.533 176.300 -0.799 0.000 1.069 131 M CA 0.861 55.830 55.300 -0.552 0.000 1.117 131 M CB -0.136 32.112 32.600 -0.586 0.000 1.334 131 M HN 0.076 nan 8.290 nan 0.000 0.407 132 L N 0.514 121.421 121.223 -0.526 0.000 2.042 132 L HA -0.205 4.135 4.340 0.001 0.000 0.210 132 L C 2.236 179.046 176.870 -0.100 0.000 1.076 132 L CA 1.826 56.453 54.840 -0.355 0.000 0.749 132 L CB -1.037 40.871 42.059 -0.252 0.000 0.893 132 L HN 0.316 nan 8.230 nan 0.000 0.432 133 I N -1.001 119.505 120.570 -0.106 0.000 2.226 133 I HA -0.329 3.842 4.170 0.001 0.000 0.245 133 I C 2.564 178.700 176.117 0.032 0.000 1.100 133 I CA 1.228 62.522 61.300 -0.010 0.000 1.374 133 I CB -0.567 37.411 38.000 -0.036 0.000 1.057 133 I HN 0.231 nan 8.210 nan 0.000 0.413 134 A N 1.184 123.979 122.820 -0.042 0.000 1.877 134 A HA -0.199 4.121 4.320 0.001 0.000 0.216 134 A C 2.074 179.801 177.584 0.238 0.000 1.186 134 A CA 1.546 53.610 52.037 0.045 0.000 0.620 134 A CB -0.840 18.156 19.000 -0.006 0.000 0.822 134 A HN 0.310 nan 8.150 nan 0.000 0.443 135 F N 0.195 120.218 119.950 0.120 0.000 2.134 135 F HA -0.098 4.429 4.527 0.000 0.000 0.299 135 F C 2.174 178.098 175.800 0.207 0.000 1.097 135 F CA 1.216 59.325 58.000 0.182 0.000 1.264 135 F CB -1.003 38.230 39.000 0.389 0.000 1.001 135 F HN 0.261 nan 8.300 nan 0.000 0.479 136 K N 0.422 121.093 120.400 0.453 0.000 2.063 136 K HA -0.160 4.161 4.320 0.001 0.000 0.208 136 K C 2.274 178.989 176.600 0.192 0.000 1.048 136 K CA 1.259 57.726 56.287 0.300 0.000 0.928 136 K CB -0.278 32.377 32.500 0.258 0.000 0.713 136 K HN 0.145 nan 8.250 nan 0.000 0.442 137 A N 0.408 123.323 122.820 0.158 0.000 1.917 137 A HA -0.223 4.098 4.320 0.001 0.000 0.219 137 A C 2.173 179.809 177.584 0.088 0.000 1.182 137 A CA 2.371 54.468 52.037 0.100 0.000 0.633 137 A CB -0.943 18.101 19.000 0.073 0.000 0.819 137 A HN 0.470 nan 8.150 nan 0.000 0.448 138 S N -0.614 115.148 115.700 0.103 0.000 2.371 138 S HA -0.076 4.394 4.470 0.001 0.000 0.224 138 S C 1.930 176.576 174.600 0.076 0.000 1.029 138 S CA 1.160 59.373 58.200 0.022 0.000 0.978 138 S CB -0.547 62.667 63.200 0.023 0.000 0.833 138 S HN 0.469 nan 8.310 nan 0.000 0.466 139 I N 1.849 122.567 120.570 0.247 0.000 2.208 139 I HA -0.206 3.965 4.170 0.001 0.000 0.245 139 I C 2.180 178.445 176.117 0.246 0.000 1.097 139 I CA 1.595 63.102 61.300 0.345 0.000 1.363 139 I CB -0.489 37.637 38.000 0.211 0.000 1.051 139 I HN 0.280 nan 8.210 nan 0.000 0.413 140 D N 0.757 121.257 120.400 0.167 0.000 2.123 140 D HA -0.228 4.413 4.640 0.001 0.000 0.196 140 D C 2.091 178.513 176.300 0.203 0.000 0.992 140 D CA 1.262 55.356 54.000 0.157 0.000 0.833 140 D CB -0.221 40.645 40.800 0.111 0.000 0.954 140 D HN 0.310 nan 8.370 nan 0.000 0.455 141 K N -0.205 120.287 120.400 0.154 0.000 2.057 141 K HA -0.156 4.165 4.320 0.001 0.000 0.206 141 K C 2.067 178.804 176.600 0.227 0.000 1.050 141 K CA 0.973 57.391 56.287 0.220 0.000 0.935 141 K CB 0.040 32.583 32.500 0.071 0.000 0.715 141 K HN 0.189 nan 8.250 nan 0.000 0.439 142 H N 0.851 120.076 119.070 0.258 0.000 2.319 142 H HA -0.119 4.438 4.556 0.001 0.000 0.299 142 H C 2.245 177.759 175.328 0.310 0.000 1.092 142 H CA 1.661 57.880 56.048 0.285 0.000 1.302 142 H CB -0.281 29.709 29.762 0.380 0.000 1.373 142 H HN 0.234 nan 8.280 nan 0.000 0.497 143 I N -0.222 120.587 120.570 0.399 0.000 2.208 143 I HA -0.303 3.867 4.170 0.001 0.000 0.245 143 I C 2.668 178.963 176.117 0.297 0.000 1.097 143 I CA 1.401 62.883 61.300 0.303 0.000 1.363 143 I CB -0.321 37.809 38.000 0.216 0.000 1.051 143 I HN 0.301 nan 8.210 nan 0.000 0.413 144 W N 1.877 123.251 121.300 0.123 0.000 2.335 144 W HA -0.231 4.429 4.660 0.000 0.000 0.311 144 W C 2.323 178.886 176.519 0.074 0.000 1.213 144 W CA 1.484 58.879 57.345 0.082 0.000 1.274 144 W CB -0.508 28.979 29.460 0.045 0.000 1.148 144 W HN -0.003 nan 8.180 nan 0.000 0.498 145 M N -0.681 118.623 119.600 -0.493 0.000 2.086 145 M HA -0.159 4.322 4.480 0.001 0.000 0.261 145 M C 2.104 178.125 176.300 -0.465 0.000 1.067 145 M CA 1.790 56.600 55.300 -0.816 0.000 1.116 145 M CB -1.008 31.127 32.600 -0.774 0.000 1.348 145 M HN -0.065 nan 8.290 nan 0.000 0.407 146 F N 0.669 120.580 119.950 -0.064 0.000 2.259 146 F HA -0.100 4.427 4.527 0.001 0.000 0.298 146 F C 2.404 178.266 175.800 0.104 0.000 1.088 146 F CA 1.175 59.190 58.000 0.024 0.000 1.358 146 F CB -0.455 38.548 39.000 0.004 0.000 1.040 146 F HN 0.019 nan 8.300 nan 0.000 0.505 147 K N 0.038 120.554 120.400 0.193 0.000 2.057 147 K HA -0.096 4.224 4.320 0.001 0.000 0.206 147 K C 2.351 179.015 176.600 0.106 0.000 1.050 147 K CA 1.168 57.551 56.287 0.161 0.000 0.935 147 K CB -0.546 32.049 32.500 0.159 0.000 0.715 147 K HN 0.226 nan 8.250 nan 0.000 0.439 148 A N 1.215 124.044 122.820 0.014 0.000 1.933 148 A HA -0.191 4.129 4.320 0.001 0.000 0.218 148 A C 1.978 179.569 177.584 0.013 0.000 1.175 148 A CA 1.242 53.270 52.037 -0.015 0.000 0.628 148 A CB -0.719 18.181 19.000 -0.165 0.000 0.814 148 A HN 0.387 nan 8.150 nan 0.000 0.444 149 F N 0.370 120.258 119.950 -0.104 0.000 2.171 149 F HA -0.082 4.446 4.527 0.001 0.000 0.300 149 F C 1.566 177.373 175.800 0.012 0.000 1.090 149 F CA 1.577 59.544 58.000 -0.055 0.000 1.293 149 F CB -0.134 38.837 39.000 -0.047 0.000 1.013 149 F HN 0.115 nan 8.300 nan 0.000 0.486 150 L N -0.005 121.259 121.223 0.068 0.000 2.599 150 L HA 0.197 4.537 4.340 0.001 0.000 0.230 150 L C 1.688 178.527 176.870 -0.051 0.000 1.141 150 L CA 0.655 55.488 54.840 -0.012 0.000 0.877 150 L CB -0.875 41.275 42.059 0.151 0.000 1.009 150 L HN 0.492 nan 8.230 nan 0.000 0.447 151 G N -0.244 108.526 108.800 -0.051 0.000 2.143 151 G HA2 -0.226 3.734 3.960 0.001 0.000 0.249 151 G HA3 -0.226 3.734 3.960 0.001 0.000 0.249 151 G C 0.228 175.138 174.900 0.017 0.000 0.981 151 G CA 0.026 45.108 45.100 -0.028 0.000 0.665 151 G HN 0.178 nan 8.290 nan 0.000 0.528 152 K N 0.090 120.517 120.400 0.046 0.000 2.185 152 K HA 0.853 5.173 4.320 0.001 0.000 0.240 152 K C 0.636 177.293 176.600 0.096 0.000 0.983 152 K CA -0.008 56.318 56.287 0.065 0.000 0.873 152 K CB 1.559 34.102 32.500 0.072 0.000 1.118 152 K HN 0.590 nan 8.250 nan 0.000 0.441 153 A N 1.641 124.519 122.820 0.096 0.000 2.287 153 A HA 0.385 4.706 4.320 0.001 0.000 0.273 153 A C -1.613 176.057 177.584 0.142 0.000 1.091 153 A CA -1.072 51.039 52.037 0.123 0.000 0.817 153 A CB -0.184 18.869 19.000 0.088 0.000 1.069 153 A HN 0.379 nan 8.150 nan 0.000 0.492 154 P HA -0.090 nan 4.420 nan 0.000 0.215 154 P C 0.642 178.018 177.300 0.127 0.000 1.157 154 P CA 1.126 64.340 63.100 0.191 0.000 0.863 154 P CB -0.007 31.822 31.700 0.216 0.000 0.787 155 L N -1.418 119.862 121.223 0.094 0.000 2.715 155 L HA 0.194 4.534 4.340 0.001 0.000 0.238 155 L C 0.120 177.026 176.870 0.060 0.000 1.212 155 L CA -0.088 54.794 54.840 0.069 0.000 1.017 155 L CB -1.288 40.803 42.059 0.053 0.000 1.269 155 L HN 0.037 nan 8.230 nan 0.000 0.452 156 E N 0.000 120.242 120.200 0.070 0.000 2.725 156 E HA 0.000 4.351 4.350 0.001 0.000 0.291 156 E CA 0.000 56.435 56.400 0.058 0.000 0.976 156 E CB 0.000 29.727 29.700 0.046 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440