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 1ebt_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSAAQKDNV TSSWAKASAA WGTAGPEFFM ALFDAHDDVF AKFSGLFSGA DATA SEQUENCE AKGTVKNTPE MAAQAQSFKG LVSNWVDNLD NAGALEGQCK TFAANHKARG DATA SEQUENCE ISAGQLEAAF KVLSGFMKSY GGDEGAWTAV AGALMGEIEP NM 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.555 174.600 -0.075 0.000 1.055 1 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 1 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 2 L N 3.371 124.545 121.223 -0.081 0.000 2.404 2 L HA 0.608 6.198 4.340 2.084 0.000 0.272 2 L C 0.432 177.257 176.870 -0.076 0.000 0.980 2 L CA -0.491 54.294 54.840 -0.093 0.000 0.836 2 L CB 2.173 44.162 42.059 -0.117 0.000 1.238 2 L HN 1.048 nan 8.230 nan 0.000 0.408 3 S N 2.084 117.745 115.700 -0.065 0.000 2.632 3 S HA 0.413 6.133 4.470 2.084 0.000 0.267 3 S C 1.205 175.771 174.600 -0.056 0.000 1.276 3 S CA 0.014 58.183 58.200 -0.052 0.000 0.998 3 S CB 1.788 64.965 63.200 -0.039 0.000 0.953 3 S HN 0.681 nan 8.310 nan 0.000 0.547 4 A N 1.465 124.259 122.820 -0.043 0.000 1.940 4 A HA 0.122 5.692 4.320 2.084 0.000 0.219 4 A C 2.366 179.927 177.584 -0.039 0.000 1.176 4 A CA 1.814 53.826 52.037 -0.041 0.000 0.631 4 A CB -1.670 17.312 19.000 -0.029 0.000 0.814 4 A HN 1.343 nan 8.150 nan 0.000 0.446 5 A N -0.640 122.161 122.820 -0.032 0.000 1.933 5 A HA -0.202 5.369 4.320 2.084 0.000 0.218 5 A C 2.112 179.675 177.584 -0.035 0.000 1.175 5 A CA 1.651 53.674 52.037 -0.024 0.000 0.628 5 A CB -0.531 18.461 19.000 -0.014 0.000 0.814 5 A HN 0.664 nan 8.150 nan 0.000 0.444 6 Q N -0.285 119.483 119.800 -0.054 0.000 2.079 6 Q HA -0.167 5.423 4.340 2.084 0.000 0.200 6 Q C 2.075 177.998 176.000 -0.129 0.000 0.974 6 Q CA 1.733 57.485 55.803 -0.084 0.000 0.840 6 Q CB -0.212 28.469 28.738 -0.094 0.000 0.898 6 Q HN 0.641 nan 8.270 nan 0.000 0.430 7 K N 0.587 120.915 120.400 -0.120 0.000 2.057 7 K HA -0.163 5.407 4.320 2.084 0.000 0.207 7 K C 1.670 178.211 176.600 -0.098 0.000 1.049 7 K CA 1.478 57.684 56.287 -0.136 0.000 0.931 7 K CB -0.011 32.426 32.500 -0.106 0.000 0.714 7 K HN 0.168 nan 8.250 nan 0.000 0.440 8 D N 0.404 120.772 120.400 -0.054 0.000 2.144 8 D HA -0.164 5.726 4.640 2.084 0.000 0.199 8 D C 1.627 177.930 176.300 0.005 0.000 0.984 8 D CA 1.127 55.116 54.000 -0.018 0.000 0.834 8 D CB -0.379 40.418 40.800 -0.004 0.000 0.955 8 D HN 0.204 nan 8.370 nan 0.000 0.465 9 N N 0.223 118.921 118.700 -0.004 0.000 2.084 9 N HA -0.139 5.851 4.740 2.084 0.000 0.190 9 N C 1.722 177.274 175.510 0.070 0.000 1.030 9 N CA 1.054 54.130 53.050 0.045 0.000 0.849 9 N CB -0.064 38.453 38.487 0.051 0.000 1.012 9 N HN -0.098 nan 8.380 nan 0.000 0.423 10 V N 0.352 120.197 119.914 -0.116 0.000 2.295 10 V HA -0.262 5.108 4.120 2.084 0.000 0.246 10 V C 2.503 178.610 176.094 0.022 0.000 1.049 10 V CA 2.235 64.338 62.300 -0.328 0.000 1.024 10 V CB -1.214 30.095 31.823 -0.856 0.000 0.648 10 V HN 0.718 nan 8.190 nan 0.000 0.447 11 T N -2.962 111.601 114.554 0.015 0.000 2.708 11 T HA -0.189 5.411 4.350 2.084 0.000 0.266 11 T C 2.016 176.832 174.700 0.193 0.000 1.037 11 T CA 1.832 64.001 62.100 0.115 0.000 1.146 11 T CB -0.534 68.369 68.868 0.059 0.000 0.865 11 T HN 0.367 nan 8.240 nan 0.000 0.435 12 S N 1.903 117.695 115.700 0.154 0.000 2.368 12 S HA -0.101 5.619 4.470 2.084 0.000 0.224 12 S C 2.587 177.310 174.600 0.204 0.000 1.029 12 S CA 1.471 59.762 58.200 0.151 0.000 0.988 12 S CB -0.600 62.669 63.200 0.114 0.000 0.838 12 S HN 0.867 nan 8.310 nan 0.000 0.462 13 S N 0.860 116.739 115.700 0.300 0.000 2.368 13 S HA -0.138 5.583 4.470 2.084 0.000 0.225 13 S C 1.672 176.505 174.600 0.388 0.000 1.030 13 S CA 0.778 59.206 58.200 0.380 0.000 0.999 13 S CB -0.930 62.572 63.200 0.503 0.000 0.844 13 S HN 0.789 nan 8.310 nan 0.000 0.459 14 W N 2.478 123.979 121.300 0.335 0.000 2.358 14 W HA -0.114 5.841 4.660 2.159 0.000 0.303 14 W C 2.523 179.088 176.519 0.076 0.000 1.208 14 W CA 1.251 58.736 57.345 0.234 0.000 1.274 14 W CB -0.466 29.160 29.460 0.277 0.000 1.138 14 W HN 0.482 nan 8.180 nan 0.000 0.515 15 A N 1.042 123.880 122.820 0.030 0.000 1.917 15 A HA -0.267 5.304 4.320 2.084 0.000 0.219 15 A C 1.978 179.469 177.584 -0.156 0.000 1.182 15 A CA 2.206 54.191 52.037 -0.087 0.000 0.633 15 A CB -0.823 18.192 19.000 0.024 0.000 0.819 15 A HN 0.351 nan 8.150 nan 0.000 0.448 16 K N -0.612 119.751 120.400 -0.062 0.000 2.025 16 K HA -0.019 5.551 4.320 2.084 0.000 0.207 16 K C 2.332 178.794 176.600 -0.229 0.000 1.049 16 K CA 1.102 57.375 56.287 -0.024 0.000 0.933 16 K CB -0.318 32.279 32.500 0.162 0.000 0.714 16 K HN 0.435 nan 8.250 nan 0.000 0.438 17 A N 0.924 123.431 122.820 -0.522 0.000 1.969 17 A HA -0.154 5.416 4.320 2.084 0.000 0.218 17 A C 2.195 179.396 177.584 -0.638 0.000 1.169 17 A CA 1.819 53.268 52.037 -0.980 0.000 0.635 17 A CB -0.547 17.898 19.000 -0.925 0.000 0.810 17 A HN 0.268 nan 8.150 nan 0.000 0.445 18 S N -0.151 115.036 115.700 -0.856 0.000 2.368 18 S HA -0.072 5.648 4.470 2.084 0.000 0.225 18 S C 2.129 176.581 174.600 -0.246 0.000 1.030 18 S CA 1.559 59.340 58.200 -0.699 0.000 0.999 18 S CB -0.436 62.275 63.200 -0.815 0.000 0.844 18 S HN 0.823 nan 8.310 nan 0.000 0.459 19 A N 0.422 123.130 122.820 -0.187 0.000 2.015 19 A HA 0.355 5.925 4.320 2.084 0.000 0.219 19 A C 2.028 179.602 177.584 -0.016 0.000 1.163 19 A CA 1.513 53.510 52.037 -0.068 0.000 0.646 19 A CB -0.704 18.271 19.000 -0.042 0.000 0.806 19 A HN 0.759 nan 8.150 nan 0.000 0.448 20 A N -2.457 120.346 122.820 -0.027 0.000 2.387 20 A HA 0.194 5.764 4.320 2.084 0.000 0.234 20 A C 1.475 179.097 177.584 0.062 0.000 1.253 20 A CA -0.221 51.836 52.037 0.033 0.000 0.894 20 A CB -0.703 18.343 19.000 0.077 0.000 0.963 20 A HN 0.742 nan 8.150 nan 0.000 0.508 21 W N 1.015 122.226 121.300 -0.150 0.000 2.341 21 W HA -0.211 5.660 4.660 2.017 0.000 0.283 21 W C 1.821 178.332 176.519 -0.013 0.000 1.215 21 W CA 1.394 58.679 57.345 -0.100 0.000 1.211 21 W CB -0.133 29.254 29.460 -0.122 0.000 1.131 21 W HN 0.502 nan 8.180 nan 0.000 0.552 22 G N -0.156 108.683 108.800 0.065 0.000 2.469 22 G HA2 -0.367 4.843 3.960 2.084 0.000 0.220 22 G HA3 -0.367 4.843 3.960 2.084 0.000 0.220 22 G C 1.371 176.234 174.900 -0.062 0.000 1.136 22 G CA 2.135 47.241 45.100 0.010 0.000 0.759 22 G HN 0.391 nan 8.290 nan 0.000 0.562 23 T N -3.404 111.107 114.554 -0.072 0.000 2.999 23 T HA 0.521 6.121 4.350 2.084 0.000 0.247 23 T C 2.441 177.063 174.700 -0.131 0.000 1.012 23 T CA 1.129 63.182 62.100 -0.079 0.000 1.048 23 T CB 0.078 68.933 68.868 -0.021 0.000 1.020 23 T HN 0.278 nan 8.240 nan 0.000 0.478 24 A N 1.730 124.455 122.820 -0.157 0.000 1.968 24 A HA 0.408 5.978 4.320 2.084 0.000 0.217 24 A C 2.514 179.717 177.584 -0.636 0.000 1.169 24 A CA 1.373 53.322 52.037 -0.146 0.000 0.638 24 A CB -1.526 17.506 19.000 0.053 0.000 0.812 24 A HN 0.572 nan 8.150 nan 0.000 0.446 25 G N 0.744 108.759 108.800 -1.309 0.000 2.491 25 G HA2 -0.222 4.989 3.960 2.084 0.000 0.218 25 G HA3 -0.222 4.989 3.960 2.084 0.000 0.218 25 G C -0.264 174.318 174.900 -0.530 0.000 1.180 25 G CA 1.396 45.483 45.100 -1.689 0.000 0.774 25 G HN 0.498 nan 8.290 nan 0.000 0.562 26 P HA -0.026 nan 4.420 nan 0.000 0.218 26 P C 1.756 178.962 177.300 -0.155 0.000 1.149 26 P CA 1.017 64.027 63.100 -0.150 0.000 0.817 26 P CB 0.070 31.697 31.700 -0.121 0.000 0.785 27 E N -1.149 118.965 120.200 -0.143 0.000 2.072 27 E HA -0.169 5.432 4.350 2.084 0.000 0.191 27 E C 1.860 178.375 176.600 -0.142 0.000 0.985 27 E CA 0.856 57.236 56.400 -0.033 0.000 0.801 27 E CB -1.072 28.741 29.700 0.188 0.000 0.750 27 E HN 0.292 nan 8.360 nan 0.000 0.452 28 F N 1.101 120.686 119.950 -0.608 0.000 2.069 28 F HA -0.240 5.543 4.527 2.092 0.000 0.298 28 F C 2.083 177.428 175.800 -0.758 0.000 1.113 28 F CA 1.352 58.706 58.000 -1.076 0.000 1.214 28 F CB -0.598 37.506 39.000 -1.494 0.000 0.978 28 F HN -0.114 nan 8.300 nan 0.000 0.474 29 F N 0.018 119.399 119.950 -0.949 0.000 2.161 29 F HA -0.295 5.482 4.527 2.083 0.000 0.300 29 F C 2.388 177.481 175.800 -1.178 0.000 1.089 29 F CA 1.466 58.720 58.000 -1.244 0.000 1.282 29 F CB -0.655 37.764 39.000 -0.968 0.000 1.010 29 F HN 0.013 nan 8.300 nan 0.000 0.485 30 M N -0.301 119.008 119.600 -0.485 0.000 2.117 30 M HA -0.134 5.597 4.480 2.084 0.000 0.262 30 M C 2.567 178.708 176.300 -0.266 0.000 1.065 30 M CA 1.627 56.753 55.300 -0.289 0.000 1.114 30 M CB -1.849 30.659 32.600 -0.153 0.000 1.361 30 M HN 0.180 nan 8.290 nan 0.000 0.408 31 A N 0.326 122.967 122.820 -0.298 0.000 1.902 31 A HA -0.165 5.405 4.320 2.084 0.000 0.217 31 A C 2.257 179.702 177.584 -0.231 0.000 1.181 31 A CA 1.548 53.468 52.037 -0.194 0.000 0.623 31 A CB -0.982 17.945 19.000 -0.122 0.000 0.818 31 A HN 0.433 nan 8.150 nan 0.000 0.443 32 L N -1.278 119.641 121.223 -0.507 0.000 2.012 32 L HA -0.117 5.473 4.340 2.084 0.000 0.210 32 L C 2.126 178.996 176.870 0.000 0.000 1.073 32 L CA 2.107 56.719 54.840 -0.380 0.000 0.748 32 L CB -0.776 40.737 42.059 -0.910 0.000 0.891 32 L HN 0.316 nan 8.230 nan 0.000 0.431 33 F N 0.075 119.972 119.950 -0.089 0.000 2.234 33 F HA -0.129 5.654 4.527 2.093 0.000 0.299 33 F C 2.359 178.116 175.800 -0.071 0.000 1.087 33 F CA 1.002 58.994 58.000 -0.012 0.000 1.340 33 F CB -1.298 37.624 39.000 -0.131 0.000 1.031 33 F HN 0.212 nan 8.300 nan 0.000 0.500 34 D N -0.097 120.334 120.400 0.052 0.000 2.144 34 D HA -0.064 5.826 4.640 2.084 0.000 0.200 34 D C 2.338 178.621 176.300 -0.030 0.000 0.978 34 D CA 1.331 55.321 54.000 -0.017 0.000 0.833 34 D CB -0.336 40.433 40.800 -0.051 0.000 0.961 34 D HN 0.176 nan 8.370 nan 0.000 0.470 35 A N -0.297 122.498 122.820 -0.042 0.000 2.014 35 A HA -0.069 5.501 4.320 2.084 0.000 0.218 35 A C 0.457 177.777 177.584 -0.442 0.000 1.163 35 A CA 0.924 52.833 52.037 -0.214 0.000 0.652 35 A CB -0.072 18.831 19.000 -0.162 0.000 0.808 35 A HN 0.258 nan 8.150 nan 0.000 0.449 36 H N -0.904 118.233 119.070 0.112 0.000 3.092 36 H HA 0.115 5.920 4.556 2.082 0.000 0.308 36 H C -0.456 174.990 175.328 0.196 0.000 1.047 36 H CA -0.577 55.557 56.048 0.144 0.000 1.466 36 H CB 1.123 30.980 29.762 0.159 0.000 1.597 36 H HN 0.358 nan 8.280 nan 0.000 0.512 37 D N 1.986 122.524 120.400 0.230 0.000 2.218 37 D HA -0.142 5.748 4.640 2.084 0.000 0.204 37 D C 1.215 177.663 176.300 0.246 0.000 0.976 37 D CA 1.014 55.148 54.000 0.223 0.000 0.853 37 D CB 0.440 41.323 40.800 0.138 0.000 0.939 37 D HN 0.694 nan 8.370 nan 0.000 0.481 38 D N 0.174 120.709 120.400 0.226 0.000 2.178 38 D HA -0.121 5.769 4.640 2.084 0.000 0.202 38 D C 2.217 178.637 176.300 0.200 0.000 0.974 38 D CA 0.427 54.534 54.000 0.179 0.000 0.841 38 D CB -0.418 40.471 40.800 0.147 0.000 0.953 38 D HN 0.173 nan 8.370 nan 0.000 0.478 39 V N 0.617 120.709 119.914 0.297 0.000 2.323 39 V HA -0.190 5.180 4.120 2.084 0.000 0.244 39 V C 2.288 178.661 176.094 0.466 0.000 1.041 39 V CA 1.230 63.755 62.300 0.376 0.000 1.025 39 V CB -0.810 31.284 31.823 0.452 0.000 0.656 39 V HN 0.039 nan 8.190 nan 0.000 0.451 40 F N 1.874 121.968 119.950 0.241 0.000 2.120 40 F HA -0.232 5.545 4.527 2.083 0.000 0.300 40 F C 2.308 178.133 175.800 0.041 0.000 1.095 40 F CA 1.330 59.265 58.000 -0.108 0.000 1.249 40 F CB -0.842 37.996 39.000 -0.269 0.000 0.995 40 F HN 0.094 nan 8.300 nan 0.000 0.480 41 A N 0.364 123.162 122.820 -0.037 0.000 1.958 41 A HA -0.264 5.307 4.320 2.084 0.000 0.221 41 A C 2.232 179.721 177.584 -0.159 0.000 1.178 41 A CA 1.957 53.921 52.037 -0.121 0.000 0.642 41 A CB -0.706 18.295 19.000 0.002 0.000 0.816 41 A HN 0.381 nan 8.150 nan 0.000 0.453 42 K N -1.480 118.854 120.400 -0.109 0.000 2.365 42 K HA -0.002 5.568 4.320 2.084 0.000 0.199 42 K C 0.545 176.934 176.600 -0.351 0.000 1.045 42 K CA 0.695 56.852 56.287 -0.216 0.000 0.962 42 K CB -0.243 32.116 32.500 -0.235 0.000 0.759 42 K HN 0.611 nan 8.250 nan 0.000 0.469 43 F N 0.821 120.622 119.950 -0.248 0.000 2.693 43 F HA -0.004 5.775 4.527 2.086 0.000 0.303 43 F C 2.129 177.736 175.800 -0.322 0.000 1.097 43 F CA -0.043 57.793 58.000 -0.273 0.000 1.330 43 F CB -0.083 38.806 39.000 -0.184 0.000 1.067 43 F HN -0.039 nan 8.300 nan 0.000 0.565 44 S N -0.281 115.296 115.700 -0.204 0.000 2.387 44 S HA -0.199 5.521 4.470 2.084 0.000 0.230 44 S C 2.423 176.975 174.600 -0.081 0.000 1.035 44 S CA 1.548 59.652 58.200 -0.161 0.000 1.014 44 S CB -1.179 61.932 63.200 -0.147 0.000 0.836 44 S HN 0.384 nan 8.310 nan 0.000 0.466 45 G N 1.925 110.661 108.800 -0.107 0.000 2.414 45 G HA2 -0.064 5.146 3.960 2.084 0.000 0.215 45 G HA3 -0.064 5.146 3.960 2.084 0.000 0.215 45 G C 1.408 176.247 174.900 -0.101 0.000 1.188 45 G CA 0.769 45.815 45.100 -0.090 0.000 0.783 45 G HN 0.448 nan 8.290 nan 0.000 0.537 46 L N -0.568 120.551 121.223 -0.174 0.000 2.043 46 L HA -0.051 5.539 4.340 2.084 0.000 0.212 46 L C 2.231 178.934 176.870 -0.279 0.000 1.075 46 L CA 1.663 56.338 54.840 -0.274 0.000 0.752 46 L CB -0.333 41.479 42.059 -0.412 0.000 0.891 46 L HN 0.217 nan 8.230 nan 0.000 0.432 47 F N 0.284 120.229 119.950 -0.008 0.000 2.797 47 F HA 0.110 5.885 4.527 2.081 0.000 0.302 47 F C 1.687 177.482 175.800 -0.009 0.000 1.130 47 F CA 0.211 58.208 58.000 -0.005 0.000 1.387 47 F CB -0.442 38.553 39.000 -0.009 0.000 1.107 47 F HN 0.020 nan 8.300 nan 0.000 0.577 48 S N 0.166 115.930 115.700 0.105 0.000 3.587 48 S HA -0.158 5.563 4.470 2.084 0.000 0.337 48 S C 1.568 176.210 174.600 0.069 0.000 1.119 48 S CA 0.710 58.950 58.200 0.068 0.000 0.976 48 S CB -1.732 61.508 63.200 0.066 0.000 0.922 48 S HN 1.041 nan 8.310 nan 0.000 0.503 49 G N -0.574 108.266 108.800 0.067 0.000 2.179 49 G HA2 -0.064 5.146 3.960 2.084 0.000 0.260 49 G HA3 -0.064 5.146 3.960 2.084 0.000 0.260 49 G C 0.300 175.248 174.900 0.080 0.000 0.977 49 G CA 0.577 45.708 45.100 0.051 0.000 0.641 49 G HN 1.939 nan 8.290 nan 0.000 0.533 50 A N 0.141 123.030 122.820 0.114 0.000 2.448 50 A HA 0.768 6.338 4.320 2.084 0.000 0.239 50 A C 1.100 178.761 177.584 0.128 0.000 1.080 50 A CA 1.067 53.161 52.037 0.094 0.000 0.779 50 A CB 0.276 19.321 19.000 0.075 0.000 1.026 50 A HN 2.114 nan 8.150 nan 0.000 0.499 51 A N 0.388 123.246 122.820 0.064 0.000 2.351 51 A HA 0.365 5.935 4.320 2.084 0.000 0.257 51 A C 1.413 178.951 177.584 -0.077 0.000 1.087 51 A CA 0.222 52.282 52.037 0.038 0.000 0.798 51 A CB 0.196 19.187 19.000 -0.015 0.000 1.033 51 A HN 1.020 nan 8.150 nan 0.000 0.488 52 K N 1.685 121.916 120.400 -0.282 0.000 2.044 52 K HA -0.177 5.393 4.320 2.084 0.000 0.210 52 K C 1.385 177.738 176.600 -0.411 0.000 1.049 52 K CA 1.860 57.699 56.287 -0.747 0.000 0.927 52 K CB -0.406 31.568 32.500 -0.878 0.000 0.713 52 K HN 0.799 nan 8.250 nan 0.000 0.443 53 G N -0.640 108.010 108.800 -0.251 0.000 3.332 53 G HA2 -0.023 5.188 3.960 2.084 0.000 0.242 53 G HA3 -0.023 5.188 3.960 2.084 0.000 0.242 53 G C 0.537 175.354 174.900 -0.137 0.000 1.276 53 G CA 0.175 45.171 45.100 -0.174 0.000 0.988 53 G HN 0.303 nan 8.290 nan 0.000 0.517 54 T N -0.542 113.918 114.554 -0.157 0.000 3.016 54 T HA 0.052 5.653 4.350 2.084 0.000 0.271 54 T C 2.183 176.803 174.700 -0.133 0.000 0.968 54 T CA 0.607 62.640 62.100 -0.112 0.000 0.891 54 T CB 0.524 69.344 68.868 -0.080 0.000 1.149 54 T HN 0.227 nan 8.240 nan 0.000 0.524 55 V N -0.174 119.604 119.914 -0.226 0.000 3.506 55 V HA 0.294 5.664 4.120 2.084 0.000 0.263 55 V C 2.203 178.196 176.094 -0.169 0.000 1.203 55 V CA 0.877 62.996 62.300 -0.300 0.000 1.133 55 V CB -0.455 30.857 31.823 -0.852 0.000 0.802 55 V HN 0.277 nan 8.190 nan 0.000 0.459 56 K N 2.182 122.506 120.400 -0.126 0.000 2.052 56 K HA -0.282 5.288 4.320 2.084 0.000 0.215 56 K C 1.428 178.001 176.600 -0.045 0.000 1.053 56 K CA 2.755 58.995 56.287 -0.079 0.000 0.934 56 K CB -0.406 32.047 32.500 -0.078 0.000 0.717 56 K HN 0.663 nan 8.250 nan 0.000 0.450 57 N N 0.568 119.248 118.700 -0.034 0.000 2.313 57 N HA -0.002 5.988 4.740 2.084 0.000 0.207 57 N C -0.719 174.796 175.510 0.007 0.000 1.141 57 N CA 0.134 53.175 53.050 -0.015 0.000 0.830 57 N CB 0.630 39.107 38.487 -0.017 0.000 1.008 57 N HN 0.346 nan 8.380 nan 0.000 0.481 58 T N -2.220 112.351 114.554 0.028 0.000 2.860 58 T HA 0.160 5.760 4.350 2.084 0.000 0.299 58 T C -1.676 173.067 174.700 0.072 0.000 1.045 58 T CA -1.476 60.664 62.100 0.067 0.000 1.071 58 T CB 1.293 70.242 68.868 0.134 0.000 0.985 58 T HN -0.173 nan 8.240 nan 0.000 0.537 59 P HA -0.016 nan 4.420 nan 0.000 0.217 59 P C 1.260 178.593 177.300 0.055 0.000 1.150 59 P CA 0.854 63.984 63.100 0.050 0.000 0.832 59 P CB 0.075 31.799 31.700 0.040 0.000 0.787 60 E N -1.203 119.047 120.200 0.082 0.000 2.110 60 E HA -0.170 5.431 4.350 2.084 0.000 0.193 60 E C 1.914 178.543 176.600 0.048 0.000 0.988 60 E CA 1.065 57.489 56.400 0.040 0.000 0.804 60 E CB -0.831 28.882 29.700 0.022 0.000 0.745 60 E HN 0.136 nan 8.360 nan 0.000 0.458 61 M N 0.616 120.316 119.600 0.167 0.000 2.086 61 M HA -0.065 5.665 4.480 2.084 0.000 0.261 61 M C 2.025 178.311 176.300 -0.024 0.000 1.067 61 M CA 1.922 57.275 55.300 0.089 0.000 1.116 61 M CB -0.529 32.134 32.600 0.105 0.000 1.348 61 M HN 0.081 nan 8.290 nan 0.000 0.407 62 A N -0.149 122.680 122.820 0.015 0.000 1.908 62 A HA 0.001 5.571 4.320 2.084 0.000 0.218 62 A C 2.390 180.000 177.584 0.043 0.000 1.181 62 A CA 2.280 54.329 52.037 0.020 0.000 0.627 62 A CB -1.487 17.530 19.000 0.029 0.000 0.818 62 A HN 0.688 nan 8.150 nan 0.000 0.445 63 A N -1.289 121.550 122.820 0.032 0.000 1.898 63 A HA -0.138 5.432 4.320 2.084 0.000 0.216 63 A C 2.136 179.756 177.584 0.059 0.000 1.181 63 A CA 1.974 54.039 52.037 0.046 0.000 0.620 63 A CB -0.491 18.526 19.000 0.027 0.000 0.819 63 A HN 0.503 nan 8.150 nan 0.000 0.442 64 Q N -0.055 119.738 119.800 -0.012 0.000 2.170 64 Q HA -0.047 5.544 4.340 2.084 0.000 0.203 64 Q C 2.009 178.066 176.000 0.096 0.000 0.976 64 Q CA 1.957 57.738 55.803 -0.037 0.000 0.858 64 Q CB -0.584 27.996 28.738 -0.263 0.000 0.907 64 Q HN 0.579 nan 8.270 nan 0.000 0.433 65 A N -0.161 122.718 122.820 0.099 0.000 1.898 65 A HA -0.192 5.378 4.320 2.084 0.000 0.216 65 A C 1.983 179.945 177.584 0.631 0.000 1.181 65 A CA 1.455 53.762 52.037 0.451 0.000 0.620 65 A CB -0.517 18.617 19.000 0.223 0.000 0.819 65 A HN 0.356 nan 8.150 nan 0.000 0.442 66 Q N 0.115 120.144 119.800 0.382 0.000 2.170 66 Q HA -0.088 5.502 4.340 2.084 0.000 0.203 66 Q C 2.384 178.536 176.000 0.253 0.000 0.976 66 Q CA 1.625 57.616 55.803 0.313 0.000 0.858 66 Q CB -0.583 28.268 28.738 0.190 0.000 0.907 66 Q HN 0.637 nan 8.270 nan 0.000 0.433 67 S N 0.492 116.347 115.700 0.258 0.000 2.355 67 S HA -0.084 5.637 4.470 2.084 0.000 0.222 67 S C 1.559 176.298 174.600 0.233 0.000 1.031 67 S CA 0.676 59.000 58.200 0.207 0.000 0.993 67 S CB -0.329 62.999 63.200 0.214 0.000 0.859 67 S HN 0.378 nan 8.310 nan 0.000 0.453 68 F N 2.692 122.797 119.950 0.259 0.000 2.095 68 F HA -0.158 5.614 4.527 2.074 0.000 0.298 68 F C 2.290 178.088 175.800 -0.004 0.000 1.104 68 F CA 1.920 60.057 58.000 0.229 0.000 1.232 68 F CB -0.271 39.054 39.000 0.543 0.000 0.987 68 F HN 0.056 nan 8.300 nan 0.000 0.475 69 K N -0.082 120.481 120.400 0.272 0.000 2.097 69 K HA -0.119 5.452 4.320 2.084 0.000 0.206 69 K C 2.282 178.846 176.600 -0.060 0.000 1.049 69 K CA 1.483 57.757 56.287 -0.021 0.000 0.933 69 K CB -0.823 31.536 32.500 -0.236 0.000 0.717 69 K HN 0.398 nan 8.250 nan 0.000 0.442 70 G N 1.312 110.082 108.800 -0.050 0.000 2.422 70 G HA2 -0.208 5.002 3.960 2.084 0.000 0.218 70 G HA3 -0.208 5.002 3.960 2.084 0.000 0.218 70 G C 1.353 176.098 174.900 -0.259 0.000 1.140 70 G CA 0.592 45.634 45.100 -0.098 0.000 0.775 70 G HN 0.299 nan 8.290 nan 0.000 0.545 71 L N 0.753 121.721 121.223 -0.426 0.000 2.095 71 L HA 0.154 5.745 4.340 2.084 0.000 0.204 71 L C 2.870 179.143 176.870 -0.996 0.000 1.080 71 L CA 1.179 55.554 54.840 -0.776 0.000 0.759 71 L CB -0.600 40.865 42.059 -0.990 0.000 0.914 71 L HN 0.057 nan 8.230 nan 0.000 0.439 72 V N -0.494 118.897 119.914 -0.873 0.000 2.332 72 V HA -0.283 5.088 4.120 2.084 0.000 0.248 72 V C 2.584 178.322 176.094 -0.593 0.000 1.055 72 V CA 1.927 63.771 62.300 -0.759 0.000 1.038 72 V CB -0.868 30.327 31.823 -1.047 0.000 0.651 72 V HN 0.512 nan 8.190 nan 0.000 0.450 73 S N 0.378 115.866 115.700 -0.354 0.000 2.382 73 S HA -0.177 5.543 4.470 2.084 0.000 0.228 73 S C 1.871 176.395 174.600 -0.127 0.000 1.027 73 S CA 1.393 59.540 58.200 -0.088 0.000 0.991 73 S CB -0.439 62.843 63.200 0.137 0.000 0.823 73 S HN 0.609 nan 8.310 nan 0.000 0.469 74 N N 0.413 118.983 118.700 -0.216 0.000 2.188 74 N HA -0.049 5.941 4.740 2.084 0.000 0.184 74 N C 1.283 176.758 175.510 -0.059 0.000 1.018 74 N CA 0.829 53.786 53.050 -0.156 0.000 0.858 74 N CB -0.294 38.059 38.487 -0.223 0.000 0.989 74 N HN 0.468 nan 8.380 nan 0.000 0.426 75 W N 1.346 122.515 121.300 -0.218 0.000 2.358 75 W HA -0.004 5.901 4.660 2.076 0.000 0.303 75 W C 2.178 178.570 176.519 -0.212 0.000 1.208 75 W CA 0.294 57.508 57.345 -0.219 0.000 1.274 75 W CB -1.071 28.226 29.460 -0.272 0.000 1.138 75 W HN -0.138 nan 8.180 nan 0.000 0.515 76 V N 0.430 120.338 119.914 -0.010 0.000 2.407 76 V HA -0.249 5.122 4.120 2.084 0.000 0.248 76 V C 1.660 177.736 176.094 -0.031 0.000 1.055 76 V CA 2.070 64.321 62.300 -0.081 0.000 1.049 76 V CB -0.738 30.996 31.823 -0.148 0.000 0.662 76 V HN -0.025 nan 8.190 nan 0.000 0.455 77 D N -0.037 120.360 120.400 -0.005 0.000 2.363 77 D HA -0.018 5.872 4.640 2.084 0.000 0.226 77 D C 1.068 177.365 176.300 -0.004 0.000 1.020 77 D CA 0.549 54.552 54.000 0.004 0.000 0.892 77 D CB -0.078 40.728 40.800 0.011 0.000 0.900 77 D HN 0.435 nan 8.370 nan 0.000 0.531 78 N N 0.104 118.801 118.700 -0.006 0.000 2.365 78 N HA 0.119 6.110 4.740 2.084 0.000 0.257 78 N C 1.439 176.929 175.510 -0.033 0.000 1.287 78 N CA -0.036 53.009 53.050 -0.008 0.000 0.882 78 N CB 1.010 39.507 38.487 0.017 0.000 1.250 78 N HN 0.138 nan 8.380 nan 0.000 0.507 79 L N -0.086 121.102 121.223 -0.058 0.000 2.261 79 L HA -0.115 5.475 4.340 2.084 0.000 0.216 79 L C 0.654 177.476 176.870 -0.079 0.000 1.114 79 L CA 1.202 55.986 54.840 -0.093 0.000 0.777 79 L CB -0.016 41.969 42.059 -0.124 0.000 0.910 79 L HN -0.079 nan 8.230 nan 0.000 0.440 80 D N -0.895 119.471 120.400 -0.056 0.000 2.368 80 D HA 0.031 5.922 4.640 2.084 0.000 0.218 80 D C 0.286 176.561 176.300 -0.040 0.000 1.112 80 D CA 0.316 54.287 54.000 -0.049 0.000 0.834 80 D CB 0.032 40.810 40.800 -0.038 0.000 0.953 80 D HN 0.054 nan 8.370 nan 0.000 0.505 81 N N 0.489 119.166 118.700 -0.038 0.000 2.804 81 N HA 0.235 6.225 4.740 2.084 0.000 0.251 81 N C 0.756 176.249 175.510 -0.029 0.000 1.250 81 N CA -0.276 52.757 53.050 -0.027 0.000 0.820 81 N CB 0.931 39.409 38.487 -0.015 0.000 1.156 81 N HN -0.139 nan 8.380 nan 0.000 0.512 82 A N 1.805 124.603 122.820 -0.038 0.000 1.917 82 A HA -0.083 5.487 4.320 2.084 0.000 0.219 82 A C 1.973 179.542 177.584 -0.025 0.000 1.182 82 A CA 2.103 54.114 52.037 -0.043 0.000 0.633 82 A CB -0.949 18.024 19.000 -0.046 0.000 0.819 82 A HN 0.566 nan 8.150 nan 0.000 0.448 83 G N -0.590 108.201 108.800 -0.015 0.000 2.446 83 G HA2 -0.038 5.172 3.960 2.084 0.000 0.217 83 G HA3 -0.038 5.172 3.960 2.084 0.000 0.217 83 G C 1.791 176.696 174.900 0.008 0.000 1.168 83 G CA 1.653 46.751 45.100 -0.004 0.000 0.771 83 G HN 0.861 nan 8.290 nan 0.000 0.551 84 A N 0.555 123.380 122.820 0.009 0.000 1.877 84 A HA 0.067 5.637 4.320 2.084 0.000 0.216 84 A C 2.474 180.088 177.584 0.050 0.000 1.186 84 A CA 1.398 53.450 52.037 0.024 0.000 0.620 84 A CB -0.469 18.543 19.000 0.019 0.000 0.822 84 A HN 0.358 nan 8.150 nan 0.000 0.443 85 L N -0.968 120.276 121.223 0.035 0.000 2.042 85 L HA -0.242 5.349 4.340 2.084 0.000 0.210 85 L C 2.668 179.573 176.870 0.057 0.000 1.076 85 L CA 1.954 56.823 54.840 0.048 0.000 0.749 85 L CB -0.558 41.468 42.059 -0.056 0.000 0.893 85 L HN 0.569 nan 8.230 nan 0.000 0.432 86 E N 0.048 120.262 120.200 0.023 0.000 2.085 86 E HA -0.206 5.394 4.350 2.084 0.000 0.194 86 E C 2.152 178.793 176.600 0.069 0.000 0.994 86 E CA 1.263 57.681 56.400 0.031 0.000 0.801 86 E CB -0.171 29.535 29.700 0.011 0.000 0.743 86 E HN 0.483 nan 8.360 nan 0.000 0.453 87 G N 0.280 109.120 108.800 0.067 0.000 2.402 87 G HA2 -0.266 4.944 3.960 2.084 0.000 0.216 87 G HA3 -0.266 4.944 3.960 2.084 0.000 0.216 87 G C 1.493 176.460 174.900 0.112 0.000 1.162 87 G CA 0.475 45.619 45.100 0.073 0.000 0.777 87 G HN 0.171 nan 8.290 nan 0.000 0.539 88 Q N 0.056 119.942 119.800 0.142 0.000 2.084 88 Q HA -0.111 5.479 4.340 2.084 0.000 0.202 88 Q C 2.822 179.008 176.000 0.309 0.000 0.978 88 Q CA 1.191 57.103 55.803 0.183 0.000 0.844 88 Q CB -0.913 27.940 28.738 0.191 0.000 0.898 88 Q HN 0.507 nan 8.270 nan 0.000 0.426 89 C N 0.959 120.470 119.300 0.353 0.000 2.425 89 C HA -0.118 5.593 4.460 2.084 0.000 0.277 89 C C 2.748 177.931 174.990 0.320 0.000 1.280 89 C CA 0.606 59.853 59.018 0.382 0.000 1.744 89 C CB -0.719 27.129 27.740 0.180 0.000 1.989 89 C HN 0.510 nan 8.230 nan 0.000 0.491 90 K N 0.363 120.882 120.400 0.198 0.000 2.009 90 K HA -0.174 5.396 4.320 2.084 0.000 0.210 90 K C 1.961 178.651 176.600 0.150 0.000 1.049 90 K CA 2.014 58.385 56.287 0.141 0.000 0.929 90 K CB -0.316 32.240 32.500 0.093 0.000 0.714 90 K HN 0.469 nan 8.250 nan 0.000 0.440 91 T N 0.999 115.652 114.554 0.165 0.000 2.708 91 T HA -0.172 5.428 4.350 2.084 0.000 0.266 91 T C 1.450 176.279 174.700 0.215 0.000 1.037 91 T CA 1.498 63.689 62.100 0.151 0.000 1.146 91 T CB -0.447 68.497 68.868 0.127 0.000 0.865 91 T HN 0.292 nan 8.240 nan 0.000 0.435 92 F N 2.522 122.555 119.950 0.139 0.000 2.095 92 F HA -0.077 5.703 4.527 2.088 0.000 0.298 92 F C 2.448 178.394 175.800 0.244 0.000 1.104 92 F CA 1.115 59.234 58.000 0.198 0.000 1.232 92 F CB -0.853 38.278 39.000 0.218 0.000 0.987 92 F HN 0.145 nan 8.300 nan 0.000 0.475 93 A N 0.472 123.331 122.820 0.064 0.000 1.898 93 A HA 0.005 5.575 4.320 2.084 0.000 0.216 93 A C 2.442 179.999 177.584 -0.044 0.000 1.181 93 A CA 1.767 53.743 52.037 -0.101 0.000 0.620 93 A CB -1.598 17.421 19.000 0.031 0.000 0.819 93 A HN 0.559 nan 8.150 nan 0.000 0.442 94 A N 0.368 123.198 122.820 0.017 0.000 1.902 94 A HA -0.238 5.332 4.320 2.084 0.000 0.217 94 A C 1.910 179.482 177.584 -0.020 0.000 1.181 94 A CA 1.813 53.853 52.037 0.005 0.000 0.623 94 A CB -0.897 18.116 19.000 0.023 0.000 0.818 94 A HN 0.726 nan 8.150 nan 0.000 0.443 95 N N -1.536 117.160 118.700 -0.006 0.000 2.084 95 N HA -0.169 5.821 4.740 2.084 0.000 0.190 95 N C 1.688 177.085 175.510 -0.190 0.000 1.030 95 N CA 1.478 54.483 53.050 -0.074 0.000 0.849 95 N CB -0.282 38.178 38.487 -0.045 0.000 1.012 95 N HN 0.659 nan 8.380 nan 0.000 0.423 96 H N 0.579 119.513 119.070 -0.227 0.000 2.395 96 H HA 0.023 5.830 4.556 2.084 0.000 0.299 96 H C 1.928 177.156 175.328 -0.167 0.000 1.070 96 H CA 0.979 56.882 56.048 -0.242 0.000 1.356 96 H CB 0.105 29.606 29.762 -0.436 0.000 1.401 96 H HN 0.082 nan 8.280 nan 0.000 0.524 97 K N 0.575 120.949 120.400 -0.043 0.000 2.103 97 K HA -0.111 5.459 4.320 2.084 0.000 0.207 97 K C 2.122 178.691 176.600 -0.052 0.000 1.048 97 K CA 1.054 57.317 56.287 -0.040 0.000 0.930 97 K CB -0.126 32.356 32.500 -0.031 0.000 0.716 97 K HN 0.297 nan 8.250 nan 0.000 0.444 98 A N 0.936 123.716 122.820 -0.067 0.000 2.172 98 A HA -0.085 5.486 4.320 2.084 0.000 0.216 98 A C 1.533 179.064 177.584 -0.088 0.000 1.154 98 A CA 0.894 52.889 52.037 -0.070 0.000 0.701 98 A CB -0.234 18.726 19.000 -0.067 0.000 0.789 98 A HN 0.312 nan 8.150 nan 0.000 0.465 99 R N -1.402 119.030 120.500 -0.113 0.000 2.359 99 R HA 0.271 5.861 4.340 2.084 0.000 0.231 99 R C 1.137 177.381 176.300 -0.094 0.000 0.913 99 R CA 0.473 56.497 56.100 -0.127 0.000 1.075 99 R CB 0.092 30.276 30.300 -0.193 0.000 1.087 99 R HN 0.574 nan 8.270 nan 0.000 0.515 100 G N 1.432 110.194 108.800 -0.064 0.000 2.143 100 G HA2 -0.277 4.934 3.960 2.084 0.000 0.249 100 G HA3 -0.277 4.934 3.960 2.084 0.000 0.249 100 G C 0.164 175.045 174.900 -0.031 0.000 0.981 100 G CA -0.243 44.831 45.100 -0.044 0.000 0.665 100 G HN 0.248 nan 8.290 nan 0.000 0.528 101 I N 2.007 122.560 120.570 -0.030 0.000 2.428 101 I HA 0.421 5.842 4.170 2.084 0.000 0.289 101 I C 1.278 177.401 176.117 0.009 0.000 1.019 101 I CA 0.036 61.336 61.300 -0.001 0.000 1.351 101 I CB 1.453 39.466 38.000 0.023 0.000 1.412 101 I HN 0.362 nan 8.210 nan 0.000 0.513 102 S N 4.570 120.284 115.700 0.023 0.000 2.693 102 S HA 0.474 6.194 4.470 2.084 0.000 0.276 102 S C 1.018 175.639 174.600 0.035 0.000 1.192 102 S CA -0.225 57.990 58.200 0.025 0.000 0.994 102 S CB 1.720 64.939 63.200 0.030 0.000 1.012 102 S HN 0.710 nan 8.310 nan 0.000 0.550 103 A N 1.442 124.284 122.820 0.037 0.000 1.933 103 A HA 0.143 5.713 4.320 2.084 0.000 0.218 103 A C 2.144 179.771 177.584 0.072 0.000 1.175 103 A CA 1.662 53.731 52.037 0.055 0.000 0.628 103 A CB -1.783 17.245 19.000 0.047 0.000 0.814 103 A HN 1.158 nan 8.150 nan 0.000 0.444 104 G N -0.814 108.020 108.800 0.058 0.000 2.422 104 G HA2 -0.233 4.977 3.960 2.084 0.000 0.218 104 G HA3 -0.233 4.977 3.960 2.084 0.000 0.218 104 G C 1.597 176.527 174.900 0.051 0.000 1.146 104 G CA 0.999 46.135 45.100 0.059 0.000 0.769 104 G HN 0.649 nan 8.290 nan 0.000 0.547 105 Q N -0.283 119.544 119.800 0.046 0.000 2.079 105 Q HA 0.082 5.672 4.340 2.084 0.000 0.200 105 Q C 2.655 178.687 176.000 0.055 0.000 0.974 105 Q CA 0.735 56.556 55.803 0.029 0.000 0.840 105 Q CB -0.235 28.536 28.738 0.055 0.000 0.898 105 Q HN 0.440 nan 8.270 nan 0.000 0.430 106 L N 0.518 121.798 121.223 0.094 0.000 2.046 106 L HA -0.205 5.385 4.340 2.084 0.000 0.208 106 L C 2.419 179.415 176.870 0.210 0.000 1.077 106 L CA 1.209 56.133 54.840 0.140 0.000 0.747 106 L CB -0.413 41.762 42.059 0.193 0.000 0.896 106 L HN 0.301 nan 8.230 nan 0.000 0.432 107 E N 0.289 120.618 120.200 0.215 0.000 2.077 107 E HA -0.248 5.353 4.350 2.084 0.000 0.193 107 E C 2.261 178.981 176.600 0.200 0.000 0.989 107 E CA 1.150 57.705 56.400 0.259 0.000 0.800 107 E CB -0.004 29.790 29.700 0.156 0.000 0.746 107 E HN 0.468 nan 8.360 nan 0.000 0.452 108 A N 1.172 124.032 122.820 0.066 0.000 1.908 108 A HA -0.197 5.373 4.320 2.084 0.000 0.218 108 A C 2.376 179.976 177.584 0.027 0.000 1.181 108 A CA 1.971 53.973 52.037 -0.059 0.000 0.627 108 A CB -0.812 17.893 19.000 -0.492 0.000 0.818 108 A HN 0.405 nan 8.150 nan 0.000 0.445 109 A N -1.235 121.615 122.820 0.050 0.000 1.877 109 A HA -0.025 5.546 4.320 2.084 0.000 0.216 109 A C 1.942 179.649 177.584 0.205 0.000 1.186 109 A CA 1.610 53.715 52.037 0.114 0.000 0.620 109 A CB -0.766 18.301 19.000 0.112 0.000 0.822 109 A HN 0.456 nan 8.150 nan 0.000 0.443 110 F N 0.869 120.948 119.950 0.215 0.000 2.216 110 F HA -0.150 5.623 4.527 2.078 0.000 0.300 110 F C 2.351 178.267 175.800 0.194 0.000 1.085 110 F CA 1.776 59.896 58.000 0.199 0.000 1.326 110 F CB -0.165 38.913 39.000 0.130 0.000 1.027 110 F HN 0.293 nan 8.300 nan 0.000 0.497 111 K N -0.296 120.316 120.400 0.353 0.000 2.025 111 K HA -0.089 5.481 4.320 2.084 0.000 0.207 111 K C 1.964 178.724 176.600 0.268 0.000 1.049 111 K CA 1.679 58.130 56.287 0.274 0.000 0.933 111 K CB -1.053 31.578 32.500 0.218 0.000 0.714 111 K HN 0.114 nan 8.250 nan 0.000 0.438 112 V N 2.239 122.316 119.914 0.272 0.000 2.343 112 V HA -0.233 5.137 4.120 2.084 0.000 0.247 112 V C 2.334 178.645 176.094 0.362 0.000 1.051 112 V CA 1.506 63.970 62.300 0.274 0.000 1.036 112 V CB -0.567 31.370 31.823 0.191 0.000 0.654 112 V HN 0.240 nan 8.190 nan 0.000 0.451 113 L N 1.049 122.510 121.223 0.397 0.000 2.042 113 L HA -0.180 5.411 4.340 2.084 0.000 0.210 113 L C 2.627 179.577 176.870 0.133 0.000 1.076 113 L CA 2.498 57.468 54.840 0.217 0.000 0.749 113 L CB -0.645 41.445 42.059 0.052 0.000 0.893 113 L HN 0.470 nan 8.230 nan 0.000 0.432 114 S N -0.673 115.156 115.700 0.215 0.000 2.368 114 S HA -0.112 5.608 4.470 2.084 0.000 0.225 114 S C 2.070 176.756 174.600 0.142 0.000 1.030 114 S CA 0.921 59.238 58.200 0.195 0.000 0.999 114 S CB -1.663 61.714 63.200 0.295 0.000 0.844 114 S HN 0.566 nan 8.310 nan 0.000 0.459 115 G N 0.750 109.660 108.800 0.184 0.000 2.402 115 G HA2 -0.140 5.071 3.960 2.084 0.000 0.216 115 G HA3 -0.140 5.071 3.960 2.084 0.000 0.216 115 G C 1.185 176.182 174.900 0.161 0.000 1.162 115 G CA 0.595 45.790 45.100 0.158 0.000 0.777 115 G HN 0.479 nan 8.290 nan 0.000 0.539 116 F N 0.992 120.983 119.950 0.070 0.000 2.171 116 F HA -0.033 5.740 4.527 2.076 0.000 0.300 116 F C 2.583 178.426 175.800 0.071 0.000 1.090 116 F CA 1.262 59.317 58.000 0.091 0.000 1.293 116 F CB 0.091 39.204 39.000 0.188 0.000 1.013 116 F HN -0.011 nan 8.300 nan 0.000 0.486 117 M N 0.106 119.781 119.600 0.125 0.000 2.446 117 M HA -0.189 5.541 4.480 2.084 0.000 0.263 117 M C 1.916 178.231 176.300 0.026 0.000 1.066 117 M CA 1.295 56.584 55.300 -0.019 0.000 1.087 117 M CB -1.108 31.073 32.600 -0.699 0.000 1.406 117 M HN 0.137 nan 8.290 nan 0.000 0.459 118 K N -0.088 120.309 120.400 -0.004 0.000 2.103 118 K HA -0.093 5.477 4.320 2.084 0.000 0.207 118 K C 1.951 178.491 176.600 -0.100 0.000 1.048 118 K CA 1.494 57.777 56.287 -0.008 0.000 0.930 118 K CB -0.070 32.423 32.500 -0.011 0.000 0.716 118 K HN 0.209 nan 8.250 nan 0.000 0.444 119 S N -0.205 115.349 115.700 -0.245 0.000 2.500 119 S HA -0.095 5.625 4.470 2.084 0.000 0.239 119 S C 0.506 174.688 174.600 -0.697 0.000 0.989 119 S CA 0.868 58.773 58.200 -0.491 0.000 0.951 119 S CB -0.099 62.656 63.200 -0.742 0.000 0.759 119 S HN 0.304 nan 8.310 nan 0.000 0.523 120 Y N 0.457 120.721 120.300 -0.060 0.000 2.681 120 Y HA 0.419 4.969 4.550 -0.001 0.000 0.267 120 Y C 1.511 177.441 175.900 0.051 0.000 1.166 120 Y CA -0.300 57.799 58.100 -0.002 0.000 1.209 120 Y CB 0.109 38.583 38.460 0.022 0.000 1.161 120 Y HN 0.225 nan 8.280 nan 0.000 0.534 121 G N -0.232 108.615 108.800 0.077 0.000 2.159 121 G HA2 -0.245 4.965 3.960 2.084 0.000 0.256 121 G HA3 -0.245 4.965 3.960 2.084 0.000 0.256 121 G C 0.672 175.677 174.900 0.175 0.000 0.977 121 G CA -0.115 45.047 45.100 0.104 0.000 0.652 121 G HN 0.744 nan 8.290 nan 0.000 0.531 122 G N -0.008 108.928 108.800 0.225 0.000 2.406 122 G HA2 0.439 5.650 3.960 2.084 0.000 0.251 122 G HA3 0.439 5.650 3.960 2.084 0.000 0.251 122 G C -0.222 174.854 174.900 0.294 0.000 1.271 122 G CA 0.535 45.850 45.100 0.359 0.000 0.859 122 G HN 0.383 nan 8.290 nan 0.000 0.540 123 D N 1.297 121.891 120.400 0.324 0.000 2.316 123 D HA 0.027 5.917 4.640 2.084 0.000 0.245 123 D C 1.226 177.697 176.300 0.284 0.000 1.171 123 D CA -0.456 53.675 54.000 0.219 0.000 0.856 123 D CB 1.212 42.099 40.800 0.145 0.000 1.090 123 D HN 0.574 nan 8.370 nan 0.000 0.476 124 E N 2.439 122.769 120.200 0.217 0.000 2.160 124 E HA -0.178 5.422 4.350 2.084 0.000 0.195 124 E C 1.698 178.424 176.600 0.209 0.000 0.991 124 E CA 1.357 57.894 56.400 0.228 0.000 0.810 124 E CB -0.102 29.690 29.700 0.154 0.000 0.742 124 E HN 0.712 nan 8.360 nan 0.000 0.466 125 G N 0.514 109.399 108.800 0.142 0.000 2.402 125 G HA2 -0.243 4.967 3.960 2.084 0.000 0.216 125 G HA3 -0.243 4.967 3.960 2.084 0.000 0.216 125 G C 1.632 176.572 174.900 0.066 0.000 1.162 125 G CA 0.821 45.974 45.100 0.089 0.000 0.777 125 G HN 0.408 nan 8.290 nan 0.000 0.539 126 A N 0.022 122.881 122.820 0.065 0.000 1.898 126 A HA 0.013 5.583 4.320 2.084 0.000 0.216 126 A C 2.174 179.691 177.584 -0.113 0.000 1.181 126 A CA 1.363 53.376 52.037 -0.041 0.000 0.620 126 A CB -0.644 18.313 19.000 -0.073 0.000 0.819 126 A HN 0.488 nan 8.150 nan 0.000 0.442 127 W N 0.339 121.658 121.300 0.031 0.000 2.358 127 W HA -0.087 5.827 4.660 2.090 0.000 0.303 127 W C 2.617 179.132 176.519 -0.007 0.000 1.208 127 W CA 1.908 59.274 57.345 0.034 0.000 1.274 127 W CB -0.737 28.785 29.460 0.102 0.000 1.138 127 W HN 0.236 nan 8.180 nan 0.000 0.515 128 T N -0.050 114.616 114.554 0.187 0.000 2.788 128 T HA -0.200 5.400 4.350 2.084 0.000 0.268 128 T C 1.929 176.610 174.700 -0.032 0.000 1.044 128 T CA 1.732 63.883 62.100 0.085 0.000 1.139 128 T CB -0.678 68.244 68.868 0.091 0.000 0.867 128 T HN 0.194 nan 8.240 nan 0.000 0.454 129 A N 0.760 123.545 122.820 -0.058 0.000 1.897 129 A HA 0.017 5.587 4.320 2.084 0.000 0.215 129 A C 2.573 180.043 177.584 -0.190 0.000 1.181 129 A CA 0.981 52.951 52.037 -0.111 0.000 0.620 129 A CB -0.950 17.988 19.000 -0.104 0.000 0.821 129 A HN 0.333 nan 8.150 nan 0.000 0.443 130 V N -0.050 119.724 119.914 -0.234 0.000 2.392 130 V HA -0.272 5.099 4.120 2.084 0.000 0.249 130 V C 3.025 178.866 176.094 -0.420 0.000 1.059 130 V CA 1.972 64.072 62.300 -0.334 0.000 1.051 130 V CB -0.989 30.577 31.823 -0.428 0.000 0.658 130 V HN 0.613 nan 8.190 nan 0.000 0.455 131 A N 0.012 122.596 122.820 -0.393 0.000 1.969 131 A HA -0.046 5.525 4.320 2.084 0.000 0.218 131 A C 2.354 179.594 177.584 -0.572 0.000 1.169 131 A CA 1.766 53.379 52.037 -0.705 0.000 0.635 131 A CB -0.919 17.772 19.000 -0.516 0.000 0.810 131 A HN 0.540 nan 8.150 nan 0.000 0.445 132 G N -0.735 107.870 108.800 -0.325 0.000 2.408 132 G HA2 0.123 5.333 3.960 2.084 0.000 0.215 132 G HA3 0.123 5.333 3.960 2.084 0.000 0.215 132 G C 1.693 176.441 174.900 -0.253 0.000 1.156 132 G CA 1.126 46.083 45.100 -0.238 0.000 0.793 132 G HN 0.707 nan 8.290 nan 0.000 0.535 133 A N 0.783 123.439 122.820 -0.272 0.000 1.902 133 A HA 0.094 5.665 4.320 2.084 0.000 0.217 133 A C 2.408 179.808 177.584 -0.306 0.000 1.181 133 A CA 1.209 53.097 52.037 -0.248 0.000 0.623 133 A CB -0.420 18.434 19.000 -0.243 0.000 0.818 133 A HN 0.339 nan 8.150 nan 0.000 0.443 134 L N -1.047 119.901 121.223 -0.458 0.000 2.046 134 L HA -0.198 5.393 4.340 2.084 0.000 0.208 134 L C 2.718 179.367 176.870 -0.369 0.000 1.077 134 L CA 1.049 55.562 54.840 -0.545 0.000 0.747 134 L CB -0.506 40.998 42.059 -0.925 0.000 0.896 134 L HN 0.308 nan 8.230 nan 0.000 0.432 135 M N -0.292 119.091 119.600 -0.362 0.000 2.279 135 M HA -0.092 5.639 4.480 2.084 0.000 0.264 135 M C 2.340 178.578 176.300 -0.104 0.000 1.062 135 M CA 1.576 56.775 55.300 -0.169 0.000 1.099 135 M CB -1.633 30.895 32.600 -0.119 0.000 1.394 135 M HN 0.337 nan 8.290 nan 0.000 0.426 136 G N -0.002 108.720 108.800 -0.131 0.000 2.448 136 G HA2 -0.193 5.017 3.960 2.084 0.000 0.219 136 G HA3 -0.193 5.017 3.960 2.084 0.000 0.219 136 G C 1.503 176.360 174.900 -0.070 0.000 1.127 136 G CA 0.579 45.625 45.100 -0.089 0.000 0.766 136 G HN 0.527 nan 8.290 nan 0.000 0.552 137 E N -0.463 119.682 120.200 -0.092 0.000 2.250 137 E HA 0.135 5.736 4.350 2.084 0.000 0.192 137 E C 2.283 178.878 176.600 -0.008 0.000 0.986 137 E CA 0.037 56.402 56.400 -0.058 0.000 0.849 137 E CB 0.128 29.780 29.700 -0.079 0.000 0.797 137 E HN 0.477 nan 8.360 nan 0.000 0.482 138 I N 0.789 121.364 120.570 0.008 0.000 2.339 138 I HA -0.143 5.277 4.170 2.084 0.000 0.245 138 I C 2.318 178.467 176.117 0.053 0.000 1.096 138 I CA 0.681 62.029 61.300 0.079 0.000 1.408 138 I CB -0.022 38.080 38.000 0.170 0.000 1.092 138 I HN 0.014 nan 8.210 nan 0.000 0.423 139 E N 1.363 121.583 120.200 0.033 0.000 2.055 139 E HA -0.249 5.352 4.350 2.084 0.000 0.209 139 E C -0.683 175.927 176.600 0.017 0.000 1.036 139 E CA 2.244 58.659 56.400 0.024 0.000 0.849 139 E CB -1.031 28.676 29.700 0.011 0.000 0.767 139 E HN 0.322 nan 8.360 nan 0.000 0.461 140 P HA -0.176 nan 4.420 nan 0.000 0.219 140 P C -0.044 177.264 177.300 0.013 0.000 1.145 140 P CA 1.630 64.735 63.100 0.008 0.000 0.813 140 P CB -0.174 31.528 31.700 0.004 0.000 0.771 141 N N -2.536 116.176 118.700 0.020 0.000 2.254 141 N HA 0.084 6.075 4.740 2.084 0.000 0.190 141 N C 0.673 176.192 175.510 0.014 0.000 1.107 141 N CA -0.415 52.647 53.050 0.020 0.000 0.869 141 N CB -0.076 38.431 38.487 0.033 0.000 0.983 141 N HN 0.004 nan 8.380 nan 0.000 0.487 142 M N 0.000 119.609 119.600 0.014 0.000 2.572 142 M HA 0.000 5.730 4.480 2.084 0.000 0.227 142 M CA 0.000 55.304 55.300 0.007 0.000 0.988 142 M CB 0.000 32.608 32.600 0.014 0.000 1.302 142 M HN 0.000 nan 8.290 nan 0.000 0.411