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 2lve_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPDS LAVSLGERAT INcKSSSNSK NYLAWYQQKP GQPPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcQQ YYSTPYSFGQ DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.341 176.300 0.069 0.000 2.045 1 D CA 0.000 54.035 54.000 0.059 0.000 0.868 1 D CB 0.000 40.836 40.800 0.060 0.000 0.688 2 I N 1.048 121.671 120.570 0.087 0.000 2.371 2 I HA 0.253 4.422 4.170 -0.000 0.000 0.290 2 I C 0.061 176.226 176.117 0.079 0.000 1.028 2 I CA -0.643 60.709 61.300 0.087 0.000 1.345 2 I CB 1.049 39.113 38.000 0.108 0.000 1.407 2 I HN -0.038 nan 8.210 nan 0.000 0.501 3 V N 7.476 127.432 119.914 0.070 0.000 2.439 3 V HA 0.342 4.462 4.120 -0.000 0.000 0.282 3 V C 0.301 176.438 176.094 0.072 0.000 1.039 3 V CA -0.548 61.794 62.300 0.070 0.000 0.913 3 V CB 1.470 33.331 31.823 0.063 0.000 0.983 3 V HN 0.563 nan 8.190 nan 0.000 0.460 4 M N 3.865 123.512 119.600 0.078 0.000 2.149 4 M HA 0.432 4.912 4.480 -0.000 0.000 0.342 4 M C -0.252 176.104 176.300 0.094 0.000 1.068 4 M CA -0.237 55.108 55.300 0.076 0.000 0.991 4 M CB 1.142 33.776 32.600 0.056 0.000 1.596 4 M HN 0.532 nan 8.290 nan 0.000 0.439 5 T N 3.648 118.260 114.554 0.097 0.000 2.791 5 T HA 0.477 4.827 4.350 -0.000 0.000 0.288 5 T C 0.037 174.811 174.700 0.124 0.000 0.999 5 T CA -0.625 61.537 62.100 0.103 0.000 0.952 5 T CB 1.538 70.458 68.868 0.087 0.000 0.938 5 T HN 0.491 nan 8.240 nan 0.000 0.444 6 Q N 1.468 121.351 119.800 0.138 0.000 2.214 6 Q HA 0.730 5.070 4.340 -0.000 0.000 0.251 6 Q C -0.477 175.606 176.000 0.138 0.000 0.936 6 Q CA -0.740 55.164 55.803 0.169 0.000 0.894 6 Q CB 1.829 30.685 28.738 0.197 0.000 1.252 6 Q HN 0.592 nan 8.270 nan 0.000 0.448 7 S N 1.365 117.151 115.700 0.144 0.000 2.562 7 S HA 0.479 4.949 4.470 -0.000 0.000 0.274 7 S C -2.716 171.942 174.600 0.096 0.000 1.160 7 S CA -1.102 57.159 58.200 0.103 0.000 0.933 7 S CB 1.463 64.713 63.200 0.084 0.000 1.100 7 S HN 0.380 nan 8.310 nan 0.000 0.468 8 P HA 0.394 nan 4.420 nan 0.000 0.279 8 P C -0.142 177.201 177.300 0.070 0.000 1.276 8 P CA -0.207 62.929 63.100 0.061 0.000 0.801 8 P CB 0.715 32.440 31.700 0.041 0.000 1.127 9 D N -1.026 119.410 120.400 0.060 0.000 2.149 9 D HA -0.031 4.609 4.640 -0.000 0.000 0.201 9 D C 0.796 177.127 176.300 0.053 0.000 0.972 9 D CA 1.538 55.574 54.000 0.060 0.000 0.835 9 D CB 0.060 40.891 40.800 0.052 0.000 0.966 9 D HN 0.507 nan 8.370 nan 0.000 0.476 10 S N -0.551 115.177 115.700 0.046 0.000 2.588 10 S HA 0.672 5.142 4.470 -0.000 0.000 0.269 10 S C -0.983 173.638 174.600 0.035 0.000 1.157 10 S CA -1.124 57.102 58.200 0.044 0.000 0.824 10 S CB 2.033 65.256 63.200 0.038 0.000 1.126 10 S HN 0.193 nan 8.310 nan 0.000 0.464 11 L N -1.702 119.541 121.223 0.034 0.000 2.556 11 L HA 1.008 5.348 4.340 -0.000 0.000 0.257 11 L C -1.010 175.871 176.870 0.020 0.000 0.955 11 L CA -1.292 53.560 54.840 0.021 0.000 0.850 11 L CB 1.510 43.574 42.059 0.009 0.000 1.398 11 L HN 1.034 nan 8.230 nan 0.000 0.412 12 A N 2.550 125.377 122.820 0.012 0.000 2.288 12 A HA 0.872 5.192 4.320 -0.000 0.000 0.320 12 A C -0.637 176.946 177.584 -0.000 0.000 1.217 12 A CA -0.562 51.481 52.037 0.010 0.000 0.840 12 A CB 1.446 20.452 19.000 0.010 0.000 1.179 12 A HN 0.585 nan 8.150 nan 0.000 0.504 13 V N 1.555 121.468 119.914 -0.003 0.000 3.001 13 V HA 0.558 4.677 4.120 -0.000 0.000 0.314 13 V C 0.281 176.367 176.094 -0.013 0.000 1.099 13 V CA -0.603 61.688 62.300 -0.016 0.000 0.989 13 V CB 2.435 34.239 31.823 -0.031 0.000 1.040 13 V HN 0.916 nan 8.190 nan 0.000 0.434 14 S N 2.300 117.988 115.700 -0.020 0.000 2.617 14 S HA 0.655 5.125 4.470 -0.000 0.000 0.283 14 S C -0.255 174.331 174.600 -0.023 0.000 1.189 14 S CA -0.577 57.613 58.200 -0.017 0.000 1.036 14 S CB 1.120 64.310 63.200 -0.016 0.000 1.014 14 S HN 0.502 nan 8.310 nan 0.000 0.522 15 L N 1.838 123.051 121.223 -0.017 0.000 2.506 15 L HA 0.227 4.567 4.340 -0.000 0.000 0.281 15 L C 1.665 178.517 176.870 -0.030 0.000 1.228 15 L CA 0.769 55.597 54.840 -0.021 0.000 0.850 15 L CB -0.367 41.685 42.059 -0.012 0.000 1.110 15 L HN 1.081 nan 8.230 nan 0.000 0.496 16 G N 0.738 109.514 108.800 -0.040 0.000 2.267 16 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.257 16 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.257 16 G C 0.399 175.265 174.900 -0.058 0.000 0.998 16 G CA -0.009 45.063 45.100 -0.046 0.000 0.620 16 G HN 0.566 nan 8.290 nan 0.000 0.529 17 E N 0.087 120.251 120.200 -0.059 0.000 2.602 17 E HA 0.528 4.878 4.350 -0.000 0.000 0.255 17 E C 0.642 177.187 176.600 -0.093 0.000 1.268 17 E CA -0.739 55.621 56.400 -0.066 0.000 1.007 17 E CB 0.491 30.160 29.700 -0.052 0.000 1.208 17 E HN 0.481 nan 8.360 nan 0.000 0.584 18 R N -0.016 120.428 120.500 -0.093 0.000 2.338 18 R HA 0.563 4.903 4.340 -0.000 0.000 0.317 18 R C -1.193 175.033 176.300 -0.123 0.000 0.968 18 R CA -0.442 55.585 56.100 -0.122 0.000 0.849 18 R CB 1.009 31.244 30.300 -0.108 0.000 1.128 18 R HN 0.461 nan 8.270 nan 0.000 0.448 19 A N 3.252 125.973 122.820 -0.166 0.000 2.292 19 A HA 0.466 4.786 4.320 -0.000 0.000 0.319 19 A C -0.766 176.705 177.584 -0.188 0.000 1.206 19 A CA -0.430 51.508 52.037 -0.165 0.000 0.835 19 A CB 1.469 20.351 19.000 -0.197 0.000 1.164 19 A HN 0.700 nan 8.150 nan 0.000 0.505 20 T N 3.427 117.897 114.554 -0.140 0.000 2.815 20 T HA 0.527 4.877 4.350 -0.000 0.000 0.289 20 T C -0.444 174.197 174.700 -0.100 0.000 1.000 20 T CA 0.094 62.116 62.100 -0.130 0.000 0.958 20 T CB 0.224 69.042 68.868 -0.084 0.000 0.944 20 T HN 0.467 nan 8.240 nan 0.000 0.442 21 I N 3.873 124.362 120.570 -0.135 0.000 2.404 21 I HA 0.417 4.587 4.170 -0.000 0.000 0.293 21 I C 0.035 176.203 176.117 0.084 0.000 0.992 21 I CA -0.977 60.300 61.300 -0.040 0.000 1.149 21 I CB 1.491 39.429 38.000 -0.103 0.000 1.315 21 I HN 0.458 nan 8.210 nan 0.000 0.446 22 N N 4.541 123.350 118.700 0.182 0.000 2.472 22 N HA 0.564 5.304 4.740 -0.000 0.000 0.289 22 N C -1.262 174.467 175.510 0.364 0.000 1.156 22 N CA -0.387 52.812 53.050 0.248 0.000 0.940 22 N CB 2.563 41.137 38.487 0.145 0.000 1.200 22 N HN 0.570 nan 8.380 nan 0.000 0.511 23 c N 1.368 120.189 118.600 0.369 0.000 2.871 23 c HA 0.428 4.997 4.570 -0.000 0.000 0.378 23 c C -1.462 172.793 174.090 0.276 0.000 1.052 23 c CA -0.807 55.697 56.329 0.291 0.000 1.250 23 c CB 0.177 42.802 42.510 0.192 0.000 1.689 23 c HN 0.899 nan 8.230 nan 0.000 0.506 24 K N 3.833 124.346 120.400 0.189 0.000 2.371 24 K HA 0.814 5.134 4.320 -0.000 0.000 0.251 24 K C -0.518 176.168 176.600 0.143 0.000 0.934 24 K CA -0.149 56.237 56.287 0.165 0.000 0.798 24 K CB 1.926 34.480 32.500 0.089 0.000 1.204 24 K HN 0.775 nan 8.250 nan 0.000 0.427 25 S N 0.565 116.360 115.700 0.159 0.000 2.578 25 S HA 0.103 4.572 4.470 -0.000 0.000 0.283 25 S C 0.934 175.579 174.600 0.074 0.000 1.195 25 S CA -0.406 57.860 58.200 0.109 0.000 1.050 25 S CB 1.458 64.728 63.200 0.116 0.000 1.012 25 S HN 0.763 nan 8.310 nan 0.000 0.511 26 S N 1.874 117.612 115.700 0.063 0.000 2.537 26 S HA -0.101 4.369 4.470 -0.000 0.000 0.240 26 S C 1.360 175.984 174.600 0.041 0.000 0.981 26 S CA 0.652 58.882 58.200 0.050 0.000 0.948 26 S CB -1.309 61.922 63.200 0.051 0.000 0.759 26 S HN 1.716 nan 8.310 nan 0.000 0.531 27 S N 2.734 118.457 115.700 0.039 0.000 2.557 27 S HA -0.441 4.029 4.470 -0.000 0.000 0.240 27 S C 1.104 175.713 174.600 0.014 0.000 1.210 27 S CA 1.770 59.986 58.200 0.026 0.000 2.526 27 S CB -2.429 60.789 63.200 0.031 0.000 1.373 27 S HN 0.972 nan 8.310 nan 0.000 0.497 28 N N 1.756 120.467 118.700 0.017 0.000 2.398 28 N HA 0.327 5.067 4.740 -0.000 0.000 0.188 28 N C 0.340 175.813 175.510 -0.061 0.000 1.122 28 N CA 0.568 53.599 53.050 -0.031 0.000 0.866 28 N CB 0.172 38.621 38.487 -0.064 0.000 0.970 28 N HN 0.592 nan 8.380 nan 0.000 0.462 29 S N -0.568 115.121 115.700 -0.018 0.000 3.380 29 S HA -0.162 4.308 4.470 -0.000 0.000 0.300 29 S C -0.350 174.220 174.600 -0.050 0.000 1.255 29 S CA 0.887 59.073 58.200 -0.023 0.000 0.963 29 S CB -1.194 61.986 63.200 -0.033 0.000 1.106 29 S HN 0.567 nan 8.310 nan 0.000 0.629 30 K N 1.746 122.092 120.400 -0.090 0.000 2.172 30 K HA 0.320 4.640 4.320 -0.000 0.000 0.276 30 K C -0.030 176.613 176.600 0.072 0.000 1.013 30 K CA -0.600 55.565 56.287 -0.205 0.000 0.913 30 K CB 0.503 32.507 32.500 -0.827 0.000 1.055 30 K HN 0.191 nan 8.250 nan 0.000 0.461 31 N N 2.421 121.190 118.700 0.115 0.000 2.434 31 N HA 0.082 4.822 4.740 -0.000 0.000 0.272 31 N C -0.816 174.771 175.510 0.128 0.000 1.040 31 N CA -0.191 52.970 53.050 0.184 0.000 0.956 31 N CB 0.677 39.319 38.487 0.258 0.000 1.108 31 N HN 0.402 nan 8.380 nan 0.000 0.481 32 Y N 2.145 122.342 120.300 -0.173 0.000 2.735 32 Y HA 0.216 4.766 4.550 -0.000 0.000 0.354 32 Y C 0.198 175.530 175.900 -0.947 0.000 1.288 32 Y CA -0.177 57.531 58.100 -0.654 0.000 1.836 32 Y CB -0.024 38.151 38.460 -0.475 0.000 1.920 32 Y HN 0.267 nan 8.280 nan 0.000 0.438 33 L N 1.484 122.354 121.223 -0.588 0.000 2.408 33 L HA 0.890 5.230 4.340 -0.000 0.000 0.268 33 L C -0.951 175.810 176.870 -0.182 0.000 0.986 33 L CA -0.592 53.937 54.840 -0.519 0.000 0.820 33 L CB 1.672 43.111 42.059 -1.034 0.000 1.303 33 L HN 0.296 nan 8.230 nan 0.000 0.411 34 A N 3.980 126.701 122.820 -0.164 0.000 2.423 34 A HA 0.806 5.126 4.320 -0.000 0.000 0.304 34 A C -2.158 175.204 177.584 -0.369 0.000 1.104 34 A CA -0.512 51.424 52.037 -0.168 0.000 0.757 34 A CB 1.208 20.080 19.000 -0.213 0.000 1.313 34 A HN 0.744 nan 8.150 nan 0.000 0.423 35 W N 0.142 121.347 121.300 -0.158 0.000 2.656 35 W HA 0.651 5.311 4.660 -0.000 0.000 0.327 35 W C -1.268 175.171 176.519 -0.133 0.000 1.041 35 W CA 0.023 57.367 57.345 -0.001 0.000 1.229 35 W CB 1.695 31.194 29.460 0.065 0.000 1.397 35 W HN 0.627 nan 8.180 nan 0.000 0.479 36 Y N 1.295 121.863 120.300 0.447 0.000 2.509 36 Y HA 0.405 4.954 4.550 -0.000 0.000 0.341 36 Y C -0.058 176.013 175.900 0.286 0.000 1.038 36 Y CA -1.291 57.004 58.100 0.325 0.000 1.089 36 Y CB 2.103 40.777 38.460 0.358 0.000 1.241 36 Y HN 0.282 nan 8.280 nan 0.000 0.468 37 Q N 2.572 122.511 119.800 0.231 0.000 2.325 37 Q HA 0.321 4.661 4.340 -0.000 0.000 0.270 37 Q C -1.484 174.482 176.000 -0.056 0.000 1.020 37 Q CA -0.846 54.874 55.803 -0.139 0.000 0.785 37 Q CB 1.535 30.186 28.738 -0.145 0.000 1.259 37 Q HN 0.794 nan 8.270 nan 0.000 0.452 38 Q N 4.497 124.225 119.800 -0.120 0.000 2.508 38 Q HA 0.293 4.633 4.340 -0.000 0.000 0.247 38 Q C -1.085 174.876 176.000 -0.065 0.000 1.047 38 Q CA -0.452 55.349 55.803 -0.003 0.000 0.783 38 Q CB 0.884 29.715 28.738 0.155 0.000 1.172 38 Q HN 0.475 nan 8.270 nan 0.000 0.515 39 K N 3.200 123.569 120.400 -0.052 0.000 2.276 39 K HA 0.179 4.498 4.320 -0.000 0.000 0.259 39 K C -2.344 174.251 176.600 -0.008 0.000 1.001 39 K CA -1.537 54.731 56.287 -0.031 0.000 0.927 39 K CB 0.116 32.610 32.500 -0.009 0.000 0.969 39 K HN 0.430 nan 8.250 nan 0.000 0.490 40 P HA -0.110 nan 4.420 nan 0.000 0.258 40 P C 0.302 177.605 177.300 0.006 0.000 1.172 40 P CA 1.095 64.199 63.100 0.007 0.000 0.762 40 P CB 0.172 31.880 31.700 0.012 0.000 0.764 41 G N 2.015 110.818 108.800 0.005 0.000 2.179 41 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 41 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 41 G C -0.033 174.866 174.900 -0.001 0.000 1.010 41 G CA -0.075 45.026 45.100 0.001 0.000 0.736 41 G HN 0.573 nan 8.290 nan 0.000 0.513 42 Q N -0.287 119.512 119.800 -0.000 0.000 2.458 42 Q HA 0.578 4.918 4.340 -0.000 0.000 0.282 42 Q C -2.362 173.635 176.000 -0.003 0.000 1.106 42 Q CA -2.054 53.748 55.803 -0.002 0.000 0.814 42 Q CB 2.680 31.419 28.738 0.002 0.000 1.425 42 Q HN 0.224 nan 8.270 nan 0.000 0.437 43 P HA 0.192 nan 4.420 nan 0.000 0.274 43 P C -2.612 174.696 177.300 0.014 0.000 1.246 43 P CA -1.294 61.798 63.100 -0.012 0.000 0.795 43 P CB -0.121 31.573 31.700 -0.010 0.000 1.006 44 P HA 0.193 nan 4.420 nan 0.000 0.269 44 P C -0.344 177.057 177.300 0.169 0.000 1.215 44 P CA 0.297 63.453 63.100 0.094 0.000 0.780 44 P CB 0.394 32.086 31.700 -0.014 0.000 0.898 45 K N 2.762 123.302 120.400 0.233 0.000 2.507 45 K HA 0.335 4.655 4.320 -0.000 0.000 0.252 45 K C -1.131 175.571 176.600 0.170 0.000 0.943 45 K CA -0.951 55.436 56.287 0.167 0.000 0.808 45 K CB 0.908 33.442 32.500 0.057 0.000 1.142 45 K HN 0.264 nan 8.250 nan 0.000 0.426 46 L N 6.089 127.363 121.223 0.085 0.000 2.477 46 L HA 0.079 4.419 4.340 -0.000 0.000 0.272 46 L C 0.145 176.948 176.870 -0.111 0.000 1.157 46 L CA 0.584 55.298 54.840 -0.209 0.000 0.889 46 L CB 0.295 42.211 42.059 -0.238 0.000 1.158 46 L HN 0.864 nan 8.230 nan 0.000 0.473 47 L N 5.357 126.516 121.223 -0.107 0.000 2.362 47 L HA 0.330 4.670 4.340 -0.000 0.000 0.204 47 L C 0.223 177.068 176.870 -0.042 0.000 1.060 47 L CA 0.275 55.069 54.840 -0.078 0.000 0.827 47 L CB 0.192 42.200 42.059 -0.085 0.000 1.027 47 L HN 0.508 nan 8.230 nan 0.000 0.474 48 I N -1.095 119.477 120.570 0.004 0.000 2.692 48 I HA 0.245 4.415 4.170 -0.000 0.000 0.293 48 I C -1.275 174.852 176.117 0.018 0.000 1.200 48 I CA -0.812 60.483 61.300 -0.008 0.000 1.036 48 I CB 2.421 40.491 38.000 0.117 0.000 1.258 48 I HN -0.067 nan 8.210 nan 0.000 0.421 49 Y N 1.028 121.296 120.300 -0.054 0.000 2.665 49 Y HA 0.598 5.148 4.550 -0.000 0.000 0.336 49 Y C -0.349 175.587 175.900 0.060 0.000 1.085 49 Y CA -1.921 56.108 58.100 -0.119 0.000 1.096 49 Y CB 0.564 38.787 38.460 -0.395 0.000 1.301 49 Y HN 0.690 nan 8.280 nan 0.000 0.493 50 W N 0.831 122.264 121.300 0.222 0.000 4.849 50 W HA -0.238 4.421 4.660 -0.000 0.000 0.358 50 W C 1.237 177.735 176.519 -0.034 0.000 1.331 50 W CA 0.784 58.137 57.345 0.013 0.000 0.844 50 W CB -1.425 28.054 29.460 0.032 0.000 2.434 50 W HN 1.288 nan 8.180 nan 0.000 1.458 51 A N -1.951 120.971 122.820 0.170 0.000 4.529 51 A HA -0.459 3.861 4.320 -0.000 0.000 0.259 51 A C 1.475 179.197 177.584 0.230 0.000 0.736 51 A CA 3.096 55.226 52.037 0.155 0.000 1.138 51 A CB -1.972 17.159 19.000 0.217 0.000 1.079 51 A HN 1.411 nan 8.150 nan 0.000 0.725 52 S N -3.528 112.263 115.700 0.152 0.000 2.800 52 S HA 0.361 4.831 4.470 -0.000 0.000 0.266 52 S C 0.177 174.772 174.600 -0.008 0.000 1.029 52 S CA 0.904 59.160 58.200 0.092 0.000 1.302 52 S CB -0.041 63.215 63.200 0.093 0.000 1.212 52 S HN 0.847 nan 8.310 nan 0.000 0.683 53 T N 3.980 118.469 114.554 -0.107 0.000 2.749 53 T HA 0.411 4.761 4.350 -0.000 0.000 0.295 53 T C -0.015 174.422 174.700 -0.440 0.000 0.936 53 T CA -0.314 61.614 62.100 -0.287 0.000 1.060 53 T CB 0.622 69.244 68.868 -0.409 0.000 0.904 53 T HN 0.306 nan 8.240 nan 0.000 0.500 54 R N 2.398 122.760 120.500 -0.230 0.000 2.539 54 R HA 0.257 4.597 4.340 -0.000 0.000 0.275 54 R C 0.534 176.754 176.300 -0.133 0.000 1.077 54 R CA -0.766 55.243 56.100 -0.150 0.000 1.097 54 R CB 0.653 30.924 30.300 -0.049 0.000 1.018 54 R HN 0.500 nan 8.270 nan 0.000 0.483 55 E N 0.904 121.076 120.200 -0.047 0.000 2.392 55 E HA 0.003 4.353 4.350 -0.000 0.000 0.259 55 E C -0.245 176.371 176.600 0.028 0.000 1.108 55 E CA 0.006 56.441 56.400 0.059 0.000 0.916 55 E CB 1.304 31.034 29.700 0.051 0.000 0.989 55 E HN 0.409 nan 8.360 nan 0.000 0.432 56 S N 0.263 115.991 115.700 0.047 0.000 2.558 56 S HA 0.276 4.746 4.470 -0.000 0.000 0.288 56 S C 1.105 175.715 174.600 0.015 0.000 1.318 56 S CA 1.037 59.255 58.200 0.030 0.000 1.056 56 S CB 0.041 63.261 63.200 0.033 0.000 0.853 56 S HN 0.673 nan 8.310 nan 0.000 0.505 57 G N 2.703 111.512 108.800 0.015 0.000 2.241 57 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 57 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 57 G C 0.141 175.046 174.900 0.009 0.000 0.998 57 G CA 0.060 45.167 45.100 0.012 0.000 0.621 57 G HN 1.037 nan 8.290 nan 0.000 0.519 58 V N 3.442 123.355 119.914 -0.002 0.000 2.479 58 V HA 0.382 4.502 4.120 -0.000 0.000 0.281 58 V C -1.044 175.088 176.094 0.064 0.000 1.031 58 V CA -0.801 61.494 62.300 -0.009 0.000 1.038 58 V CB 0.993 32.786 31.823 -0.049 0.000 0.981 58 V HN 0.226 nan 8.190 nan 0.000 0.478 59 P HA 0.181 nan 4.420 nan 0.000 0.272 59 P C 0.182 177.576 177.300 0.157 0.000 1.230 59 P CA -0.365 62.827 63.100 0.153 0.000 0.788 59 P CB 0.583 32.401 31.700 0.197 0.000 0.949 60 D N 0.328 120.775 120.400 0.079 0.000 2.309 60 D HA -0.132 4.508 4.640 -0.000 0.000 0.212 60 D C 1.789 178.096 176.300 0.011 0.000 0.968 60 D CA 0.820 54.846 54.000 0.042 0.000 0.882 60 D CB -0.268 40.540 40.800 0.014 0.000 0.918 60 D HN 0.472 nan 8.370 nan 0.000 0.503 61 R N -0.075 120.416 120.500 -0.014 0.000 2.189 61 R HA -0.055 4.285 4.340 -0.000 0.000 0.223 61 R C 0.113 176.239 176.300 -0.289 0.000 1.092 61 R CA 0.492 56.491 56.100 -0.168 0.000 0.989 61 R CB -0.512 29.640 30.300 -0.247 0.000 0.876 61 R HN 0.035 nan 8.270 nan 0.000 0.457 62 F N 1.673 121.577 119.950 -0.077 0.000 2.390 62 F HA 0.271 4.798 4.527 -0.000 0.000 0.361 62 F C 0.126 175.856 175.800 -0.116 0.000 1.124 62 F CA -0.359 57.572 58.000 -0.115 0.000 1.149 62 F CB 1.687 40.641 39.000 -0.076 0.000 1.160 62 F HN -0.075 nan 8.300 nan 0.000 0.501 63 S N 2.933 118.613 115.700 -0.034 0.000 2.605 63 S HA 0.733 5.203 4.470 -0.000 0.000 0.308 63 S C -0.144 174.404 174.600 -0.086 0.000 1.113 63 S CA -0.589 57.586 58.200 -0.043 0.000 1.049 63 S CB 0.752 63.918 63.200 -0.056 0.000 1.001 63 S HN 0.811 nan 8.310 nan 0.000 0.480 64 G N 2.382 111.163 108.800 -0.031 0.000 2.400 64 G HA2 0.654 4.614 3.960 -0.000 0.000 0.301 64 G HA3 0.654 4.614 3.960 -0.000 0.000 0.301 64 G C -0.348 174.617 174.900 0.108 0.000 1.154 64 G CA -0.212 44.901 45.100 0.020 0.000 0.852 64 G HN 1.227 nan 8.290 nan 0.000 0.511 65 S N -0.528 115.291 115.700 0.199 0.000 2.672 65 S HA 0.917 5.387 4.470 -0.000 0.000 0.271 65 S C -0.044 174.725 174.600 0.283 0.000 1.171 65 S CA 0.264 58.575 58.200 0.185 0.000 0.817 65 S CB 1.394 64.642 63.200 0.079 0.000 1.150 65 S HN 2.649 nan 8.310 nan 0.000 0.478 66 G N -0.134 108.754 108.800 0.146 0.000 2.603 66 G HA2 0.408 4.368 3.960 -0.000 0.000 0.686 66 G HA3 0.408 4.368 3.960 -0.000 0.000 0.686 66 G C -0.469 174.402 174.900 -0.049 0.000 1.286 66 G CA -0.033 45.054 45.100 -0.022 0.000 0.871 66 G HN 1.997 nan 8.290 nan 0.000 0.568 67 S N -1.236 114.218 115.700 -0.410 0.000 2.552 67 S HA 0.774 5.244 4.470 -0.000 0.000 0.272 67 S C 1.196 175.547 174.600 -0.414 0.000 1.150 67 S CA 1.296 59.367 58.200 -0.215 0.000 0.849 67 S CB 0.974 64.142 63.200 -0.053 0.000 1.113 67 S HN 2.975 nan 8.310 nan 0.000 0.458 68 G N 2.758 111.496 108.800 -0.102 0.000 5.431 68 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.322 68 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.322 68 G C 0.866 175.719 174.900 -0.079 0.000 1.370 68 G CA 1.424 46.476 45.100 -0.080 0.000 0.963 68 G HN 1.330 nan 8.290 nan 0.000 0.797 69 T N 0.004 114.391 114.554 -0.278 0.000 2.993 69 T HA 0.343 4.693 4.350 -0.000 0.000 0.260 69 T C -0.161 174.356 174.700 -0.305 0.000 0.939 69 T CA 0.624 62.637 62.100 -0.146 0.000 0.886 69 T CB 0.774 69.597 68.868 -0.074 0.000 1.209 69 T HN 0.423 nan 8.240 nan 0.000 0.518 70 D N 0.725 120.750 120.400 -0.624 0.000 2.303 70 D HA 0.598 5.238 4.640 -0.000 0.000 0.236 70 D C -1.273 174.532 176.300 -0.824 0.000 1.068 70 D CA -0.226 53.493 54.000 -0.468 0.000 0.830 70 D CB 0.879 41.522 40.800 -0.262 0.000 1.109 70 D HN 0.068 nan 8.370 nan 0.000 0.496 71 F N 0.781 120.805 119.950 0.123 0.000 2.599 71 F HA 0.587 5.113 4.527 -0.000 0.000 0.311 71 F C 0.082 176.065 175.800 0.306 0.000 1.076 71 F CA -0.747 57.382 58.000 0.215 0.000 0.937 71 F CB 2.646 41.787 39.000 0.235 0.000 1.282 71 F HN -0.008 nan 8.300 nan 0.000 0.460 72 T N 2.936 117.772 114.554 0.471 0.000 3.071 72 T HA 0.456 4.806 4.350 -0.000 0.000 0.311 72 T C -1.782 172.900 174.700 -0.029 0.000 1.042 72 T CA -0.447 61.792 62.100 0.231 0.000 1.028 72 T CB 1.664 70.582 68.868 0.084 0.000 1.068 72 T HN 0.445 nan 8.240 nan 0.000 0.451 73 L N 3.602 124.544 121.223 -0.467 0.000 2.295 73 L HA 0.763 5.103 4.340 -0.000 0.000 0.285 73 L C -0.484 176.108 176.870 -0.463 0.000 1.035 73 L CA 0.274 54.617 54.840 -0.829 0.000 0.806 73 L CB 1.345 42.383 42.059 -1.701 0.000 1.214 73 L HN 0.626 nan 8.230 nan 0.000 0.426 74 T N 6.689 121.042 114.554 -0.335 0.000 2.840 74 T HA 0.572 4.922 4.350 -0.000 0.000 0.287 74 T C -0.265 174.245 174.700 -0.316 0.000 0.991 74 T CA -0.101 61.838 62.100 -0.268 0.000 0.964 74 T CB 0.681 69.444 68.868 -0.176 0.000 0.954 74 T HN 0.431 nan 8.240 nan 0.000 0.438 75 I N 2.903 123.243 120.570 -0.384 0.000 2.354 75 I HA 0.342 4.512 4.170 -0.000 0.000 0.286 75 I C 0.457 176.339 176.117 -0.391 0.000 1.007 75 I CA -0.533 60.437 61.300 -0.549 0.000 1.167 75 I CB 1.262 38.859 38.000 -0.671 0.000 1.320 75 I HN 0.511 nan 8.210 nan 0.000 0.458 76 S N 2.952 118.443 115.700 -0.348 0.000 2.672 76 S HA 0.284 4.754 4.470 -0.000 0.000 0.276 76 S C 0.516 174.982 174.600 -0.223 0.000 1.207 76 S CA -0.640 57.423 58.200 -0.229 0.000 1.002 76 S CB 1.341 64.439 63.200 -0.169 0.000 0.998 76 S HN 0.706 nan 8.310 nan 0.000 0.542 77 S N 1.134 116.745 115.700 -0.149 0.000 3.405 77 S HA -0.118 4.352 4.470 -0.000 0.000 0.373 77 S C 0.149 174.674 174.600 -0.125 0.000 0.939 77 S CA -0.129 58.002 58.200 -0.115 0.000 1.295 77 S CB -1.392 61.752 63.200 -0.092 0.000 0.919 77 S HN 0.541 nan 8.310 nan 0.000 0.535 78 L N 1.473 122.621 121.223 -0.124 0.000 2.615 78 L HA -0.026 4.314 4.340 -0.000 0.000 0.284 78 L C 1.004 177.843 176.870 -0.051 0.000 1.237 78 L CA 1.676 56.455 54.840 -0.102 0.000 0.905 78 L CB 0.003 42.016 42.059 -0.076 0.000 1.149 78 L HN 0.616 nan 8.230 nan 0.000 0.499 79 Q N 1.588 121.375 119.800 -0.021 0.000 2.413 79 Q HA 0.421 4.761 4.340 -0.000 0.000 0.276 79 Q C 0.751 176.774 176.000 0.039 0.000 1.099 79 Q CA -0.365 55.445 55.803 0.012 0.000 0.814 79 Q CB 1.851 30.605 28.738 0.026 0.000 1.379 79 Q HN 0.730 nan 8.270 nan 0.000 0.436 80 A N 1.560 124.401 122.820 0.035 0.000 1.903 80 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 80 A C 1.965 179.587 177.584 0.063 0.000 1.191 80 A CA 2.586 54.648 52.037 0.042 0.000 0.638 80 A CB -1.209 17.811 19.000 0.032 0.000 0.823 80 A HN 0.924 nan 8.150 nan 0.000 0.451 81 E N -0.148 120.096 120.200 0.072 0.000 2.463 81 E HA -0.158 4.192 4.350 -0.000 0.000 0.201 81 E C 1.186 177.871 176.600 0.142 0.000 1.045 81 E CA 1.405 57.860 56.400 0.092 0.000 0.872 81 E CB -0.794 28.959 29.700 0.089 0.000 0.797 81 E HN 0.708 nan 8.360 nan 0.000 0.538 82 D N -0.664 119.836 120.400 0.167 0.000 2.350 82 D HA 0.076 4.716 4.640 -0.000 0.000 0.213 82 D C 0.345 176.806 176.300 0.268 0.000 1.031 82 D CA -0.008 54.155 54.000 0.273 0.000 0.861 82 D CB 0.312 41.245 40.800 0.222 0.000 0.926 82 D HN 0.326 nan 8.370 nan 0.000 0.520 83 V N 1.214 121.224 119.914 0.160 0.000 2.540 83 V HA 0.436 4.556 4.120 -0.000 0.000 0.297 83 V C 0.605 176.759 176.094 0.100 0.000 1.024 83 V CA 0.189 62.569 62.300 0.133 0.000 1.105 83 V CB 0.180 32.049 31.823 0.078 0.000 0.938 83 V HN 0.278 nan 8.190 nan 0.000 0.482 84 A N 4.582 127.453 122.820 0.085 0.000 2.456 84 A HA 0.700 5.020 4.320 -0.000 0.000 0.294 84 A C -1.339 176.156 177.584 -0.148 0.000 1.057 84 A CA -0.540 51.438 52.037 -0.099 0.000 0.623 84 A CB 0.981 19.799 19.000 -0.303 0.000 1.338 84 A HN 0.555 nan 8.150 nan 0.000 0.464 85 V N 0.728 120.487 119.914 -0.259 0.000 2.435 85 V HA 0.532 4.652 4.120 -0.000 0.000 0.290 85 V C -1.188 174.616 176.094 -0.482 0.000 1.030 85 V CA -0.246 61.899 62.300 -0.259 0.000 0.881 85 V CB 0.986 32.662 31.823 -0.245 0.000 0.983 85 V HN 0.678 nan 8.190 nan 0.000 0.445 86 Y N 3.846 124.058 120.300 -0.147 0.000 2.341 86 Y HA 0.646 5.195 4.550 -0.000 0.000 0.337 86 Y C -0.462 175.430 175.900 -0.012 0.000 1.014 86 Y CA -0.446 57.688 58.100 0.057 0.000 1.111 86 Y CB 1.458 40.026 38.460 0.180 0.000 1.194 86 Y HN 0.530 nan 8.280 nan 0.000 0.462 87 Y N 1.676 122.300 120.300 0.540 0.000 2.446 87 Y HA 0.556 5.106 4.550 -0.000 0.000 0.345 87 Y C 0.023 176.130 175.900 0.344 0.000 0.984 87 Y CA -1.447 56.919 58.100 0.443 0.000 1.058 87 Y CB 1.473 40.204 38.460 0.453 0.000 1.220 87 Y HN 0.740 nan 8.280 nan 0.000 0.455 88 c N 1.783 120.458 118.600 0.125 0.000 2.397 88 c HA 0.852 5.422 4.570 -0.000 0.000 0.343 88 c C -0.744 173.203 174.090 -0.239 0.000 1.188 88 c CA -0.581 55.439 56.329 -0.515 0.000 1.992 88 c CB 1.350 43.211 42.510 -1.081 0.000 2.358 88 c HN 0.921 nan 8.230 nan 0.000 0.518 89 Q N 1.699 121.287 119.800 -0.354 0.000 2.268 89 Q HA 0.425 4.765 4.340 -0.000 0.000 0.266 89 Q C -1.467 174.397 176.000 -0.228 0.000 1.006 89 Q CA -0.092 55.501 55.803 -0.351 0.000 0.824 89 Q CB 2.043 30.379 28.738 -0.670 0.000 1.306 89 Q HN 0.948 nan 8.270 nan 0.000 0.424 90 Q N 2.482 122.188 119.800 -0.158 0.000 2.256 90 Q HA 0.282 4.622 4.340 -0.000 0.000 0.254 90 Q C -1.032 174.947 176.000 -0.034 0.000 0.916 90 Q CA -0.073 55.657 55.803 -0.121 0.000 0.932 90 Q CB 0.410 29.116 28.738 -0.054 0.000 1.207 90 Q HN 0.670 nan 8.270 nan 0.000 0.426 91 Y N 0.668 120.828 120.300 -0.233 0.000 2.713 91 Y HA 0.340 4.890 4.550 -0.000 0.000 0.269 91 Y C 0.041 175.744 175.900 -0.327 0.000 1.106 91 Y CA -1.083 56.598 58.100 -0.699 0.000 1.174 91 Y CB -0.195 37.734 38.460 -0.886 0.000 1.186 91 Y HN 0.728 nan 8.280 nan 0.000 0.555 92 Y N 2.318 122.485 120.300 -0.222 0.000 2.206 92 Y HA 0.150 4.700 4.550 -0.000 0.000 0.292 92 Y C 0.667 176.506 175.900 -0.100 0.000 1.123 92 Y CA 0.593 58.549 58.100 -0.241 0.000 1.142 92 Y CB 0.154 38.502 38.460 -0.187 0.000 1.006 92 Y HN 0.248 nan 8.280 nan 0.000 0.518 93 S N -1.393 114.361 115.700 0.090 0.000 2.569 93 S HA 0.473 4.943 4.470 -0.000 0.000 0.280 93 S C -0.595 174.196 174.600 0.319 0.000 1.111 93 S CA -0.866 57.391 58.200 0.095 0.000 0.887 93 S CB 1.750 64.950 63.200 -0.000 0.000 1.095 93 S HN 0.029 nan 8.310 nan 0.000 0.476 94 T N 4.195 118.858 114.554 0.181 0.000 2.832 94 T HA 0.503 4.853 4.350 -0.000 0.000 0.296 94 T C -2.094 172.616 174.700 0.017 0.000 0.968 94 T CA -0.574 61.528 62.100 0.003 0.000 1.107 94 T CB 0.272 69.067 68.868 -0.121 0.000 0.916 94 T HN 0.634 nan 8.240 nan 0.000 0.517 95 P HA 0.241 nan 4.420 nan 0.000 0.282 95 P C -0.924 176.464 177.300 0.147 0.000 1.249 95 P CA -0.651 62.425 63.100 -0.040 0.000 0.806 95 P CB 0.690 32.377 31.700 -0.021 0.000 0.984 96 Y N 0.725 121.059 120.300 0.057 0.000 2.465 96 Y HA 0.133 4.682 4.550 -0.000 0.000 0.331 96 Y C 1.372 177.303 175.900 0.052 0.000 1.102 96 Y CA -0.703 57.431 58.100 0.058 0.000 1.358 96 Y CB 0.581 39.075 38.460 0.056 0.000 1.213 96 Y HN 0.348 nan 8.280 nan 0.000 0.525 97 S N 3.192 119.006 115.700 0.190 0.000 2.509 97 S HA 0.609 5.079 4.470 -0.000 0.000 0.297 97 S C -0.940 173.703 174.600 0.072 0.000 1.118 97 S CA -0.882 57.409 58.200 0.153 0.000 1.074 97 S CB 1.229 64.504 63.200 0.126 0.000 1.038 97 S HN 0.405 nan 8.310 nan 0.000 0.498 98 F N 0.809 120.774 119.950 0.024 0.000 2.408 98 F HA 0.711 5.238 4.527 -0.000 0.000 0.325 98 F C 1.245 177.081 175.800 0.059 0.000 1.082 98 F CA -0.076 57.931 58.000 0.011 0.000 1.032 98 F CB 1.256 40.194 39.000 -0.103 0.000 1.259 98 F HN 0.894 nan 8.300 nan 0.000 0.503 99 G N -0.123 108.874 108.800 0.328 0.000 2.531 99 G HA2 0.288 4.248 3.960 -0.000 0.000 0.313 99 G HA3 0.288 4.248 3.960 -0.000 0.000 0.313 99 G C -0.049 175.056 174.900 0.342 0.000 1.238 99 G CA -0.448 44.806 45.100 0.257 0.000 0.994 99 G HN 0.464 nan 8.290 nan 0.000 0.493 100 Q N -0.421 119.532 119.800 0.255 0.000 2.488 100 Q HA 0.199 4.539 4.340 -0.000 0.000 0.211 100 Q C 1.265 177.443 176.000 0.297 0.000 0.967 100 Q CA 0.729 56.684 55.803 0.254 0.000 0.926 100 Q CB -0.284 28.548 28.738 0.156 0.000 0.992 100 Q HN 1.252 nan 8.270 nan 0.000 0.506 101 G N 0.063 109.005 108.800 0.237 0.000 2.699 101 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 101 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 101 G C -0.806 174.070 174.900 -0.039 0.000 1.301 101 G CA -0.483 44.512 45.100 -0.176 0.000 0.816 101 G HN 0.054 nan 8.290 nan 0.000 0.595 102 T N 1.404 115.926 114.554 -0.053 0.000 2.965 102 T HA 0.450 4.800 4.350 -0.000 0.000 0.306 102 T C 0.093 174.837 174.700 0.074 0.000 0.991 102 T CA -0.621 61.520 62.100 0.069 0.000 1.001 102 T CB 1.434 70.395 68.868 0.154 0.000 0.984 102 T HN 0.685 nan 8.240 nan 0.000 0.446 103 K N 3.992 124.421 120.400 0.049 0.000 2.316 103 K HA 0.424 4.744 4.320 -0.000 0.000 0.289 103 K C -0.713 175.944 176.600 0.095 0.000 1.070 103 K CA -0.461 55.859 56.287 0.056 0.000 0.928 103 K CB 0.514 33.034 32.500 0.034 0.000 1.039 103 K HN 0.513 nan 8.250 nan 0.000 0.480 104 L N 3.653 124.966 121.223 0.149 0.000 2.287 104 L HA 0.429 4.769 4.340 -0.000 0.000 0.287 104 L C -0.422 176.512 176.870 0.106 0.000 1.022 104 L CA -0.005 54.920 54.840 0.142 0.000 0.814 104 L CB 1.231 43.429 42.059 0.232 0.000 1.217 104 L HN 0.826 nan 8.230 nan 0.000 0.420 105 E N 5.142 125.382 120.200 0.066 0.000 2.299 105 E HA 0.579 4.929 4.350 -0.000 0.000 0.265 105 E C -1.101 175.521 176.600 0.038 0.000 0.911 105 E CA -0.809 55.621 56.400 0.050 0.000 0.789 105 E CB 2.344 32.066 29.700 0.037 0.000 1.246 105 E HN 0.490 nan 8.360 nan 0.000 0.427 106 I N 1.386 121.976 120.570 0.032 0.000 2.428 106 I HA 0.626 4.796 4.170 -0.000 0.000 0.289 106 I C 0.851 176.977 176.117 0.015 0.000 1.019 106 I CA -0.403 60.910 61.300 0.022 0.000 1.351 106 I CB 0.452 38.465 38.000 0.022 0.000 1.412 106 I HN 0.939 nan 8.210 nan 0.000 0.513 107 K N 0.000 120.405 120.400 0.008 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.291 56.287 0.006 0.000 0.838 107 K CB 0.000 nan 32.500 nan 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543