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 1kyo_1_V DATA FIRST_RESID 1 DATA SEQUENCE DIELTQTPVS LAASLGDRVT IScRASQDIN NFLNWYQQKP DGTIKLLIYY DATA SEQUENCE TSRLHAGVPS RFSGSGSGTD YSLTISNLEP EDIATYFcQH HIKFPWTFGA 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 0.000 176.322 176.300 0.037 0.000 2.045 1 D CA 0.000 54.038 54.000 0.064 0.000 0.868 1 D CB 0.000 40.842 40.800 0.069 0.000 0.688 2 I N 1.846 122.415 120.570 -0.003 0.000 2.836 2 I HA 0.253 4.423 4.170 0.000 0.000 0.285 2 I C 0.904 177.005 176.117 -0.028 0.000 1.174 2 I CA 0.106 61.349 61.300 -0.094 0.000 1.405 2 I CB 0.432 38.215 38.000 -0.361 0.000 1.385 2 I HN 0.284 nan 8.210 nan 0.000 0.594 3 E N 4.865 125.055 120.200 -0.016 0.000 2.314 3 E HA 0.687 5.037 4.350 0.000 0.000 0.272 3 E C -1.788 174.836 176.600 0.041 0.000 0.884 3 E CA -0.943 55.484 56.400 0.044 0.000 0.753 3 E CB 1.619 31.354 29.700 0.060 0.000 1.213 3 E HN 0.224 nan 8.360 nan 0.000 0.432 4 L N 2.049 123.319 121.223 0.080 0.000 2.296 4 L HA 0.361 4.701 4.340 0.000 0.000 0.286 4 L C -0.195 176.731 176.870 0.094 0.000 1.023 4 L CA -0.398 54.490 54.840 0.080 0.000 0.812 4 L CB 1.955 44.064 42.059 0.083 0.000 1.223 4 L HN 0.640 nan 8.230 nan 0.000 0.421 5 T N 2.747 117.350 114.554 0.082 0.000 2.811 5 T HA 0.229 4.579 4.350 0.000 0.000 0.309 5 T C 0.102 174.859 174.700 0.096 0.000 1.005 5 T CA -0.401 61.747 62.100 0.080 0.000 0.955 5 T CB 0.068 68.972 68.868 0.061 0.000 0.970 5 T HN 0.413 nan 8.240 nan 0.000 0.496 6 Q N 2.621 122.484 119.800 0.106 0.000 2.348 6 Q HA 0.174 4.514 4.340 0.000 0.000 0.251 6 Q C 0.239 176.302 176.000 0.105 0.000 1.113 6 Q CA 0.057 55.937 55.803 0.129 0.000 0.902 6 Q CB 0.515 29.331 28.738 0.129 0.000 1.333 6 Q HN 0.536 nan 8.270 nan 0.000 0.457 7 T N 4.126 118.746 114.554 0.110 0.000 2.797 7 T HA 0.517 4.867 4.350 0.000 0.000 0.279 7 T C -2.377 172.368 174.700 0.075 0.000 0.991 7 T CA -2.158 59.988 62.100 0.077 0.000 0.979 7 T CB 1.275 70.179 68.868 0.060 0.000 0.943 7 T HN 0.303 nan 8.240 nan 0.000 0.444 8 P HA 0.415 nan 4.420 nan 0.000 0.289 8 P C -0.936 176.388 177.300 0.041 0.000 1.299 8 P CA -0.487 62.635 63.100 0.036 0.000 0.766 8 P CB 0.742 32.453 31.700 0.019 0.000 1.226 9 V N -0.457 119.475 119.914 0.030 0.000 2.459 9 V HA 0.129 4.249 4.120 0.000 0.000 0.295 9 V C 0.557 176.664 176.094 0.021 0.000 1.029 9 V CA -0.414 61.901 62.300 0.026 0.000 0.874 9 V CB 0.659 32.497 31.823 0.024 0.000 0.985 9 V HN 0.680 nan 8.190 nan 0.000 0.438 10 S N 3.722 119.434 115.700 0.020 0.000 3.243 10 S HA -0.182 4.288 4.470 0.000 0.000 0.333 10 S C -0.082 174.532 174.600 0.024 0.000 0.913 10 S CA 0.362 58.577 58.200 0.025 0.000 1.310 10 S CB -1.025 62.188 63.200 0.021 0.000 0.894 10 S HN 0.527 nan 8.310 nan 0.000 0.498 11 L N 0.800 122.037 121.223 0.023 0.000 2.642 11 L HA 0.868 5.208 4.340 0.000 0.000 0.229 11 L C 0.367 177.246 176.870 0.015 0.000 1.179 11 L CA 0.536 55.383 54.840 0.013 0.000 0.834 11 L CB 0.634 42.694 42.059 0.002 0.000 1.515 11 L HN 0.532 nan 8.230 nan 0.000 0.512 12 A N -0.429 122.394 122.820 0.005 0.000 2.594 12 A HA 0.866 5.186 4.320 0.000 0.000 0.296 12 A C -1.518 176.062 177.584 -0.007 0.000 1.061 12 A CA 0.049 52.090 52.037 0.006 0.000 0.689 12 A CB 0.994 20.001 19.000 0.012 0.000 1.280 12 A HN 1.072 nan 8.150 nan 0.000 0.406 13 A N 0.347 123.162 122.820 -0.009 0.000 2.504 13 A HA 0.941 5.261 4.320 0.000 0.000 0.285 13 A C 0.254 177.830 177.584 -0.013 0.000 1.261 13 A CA -0.107 51.919 52.037 -0.019 0.000 0.741 13 A CB 0.601 19.579 19.000 -0.036 0.000 1.327 13 A HN 1.314 nan 8.150 nan 0.000 0.441 14 S N -0.937 114.753 115.700 -0.018 0.000 2.641 14 S HA 0.393 4.863 4.470 0.000 0.000 0.261 14 S C 0.016 174.608 174.600 -0.013 0.000 1.257 14 S CA -0.318 57.874 58.200 -0.013 0.000 0.983 14 S CB 0.091 63.282 63.200 -0.015 0.000 0.990 14 S HN 0.468 nan 8.310 nan 0.000 0.572 15 L N 1.934 123.152 121.223 -0.008 0.000 2.672 15 L HA 0.404 4.745 4.340 0.000 0.000 0.238 15 L C 1.134 177.997 176.870 -0.012 0.000 1.392 15 L CA 0.292 55.129 54.840 -0.006 0.000 1.238 15 L CB -0.960 41.099 42.059 0.000 0.000 1.548 15 L HN 0.893 nan 8.230 nan 0.000 0.423 16 G N -0.382 108.404 108.800 -0.023 0.000 2.519 16 G HA2 0.037 3.998 3.960 0.000 0.000 0.229 16 G HA3 0.037 3.998 3.960 0.000 0.000 0.229 16 G C -0.996 173.878 174.900 -0.043 0.000 1.333 16 G CA -0.414 44.667 45.100 -0.031 0.000 0.939 16 G HN 0.360 nan 8.290 nan 0.000 0.501 17 D N -0.517 119.850 120.400 -0.055 0.000 2.753 17 D HA 0.559 5.199 4.640 0.000 0.000 0.224 17 D C 0.460 176.707 176.300 -0.088 0.000 1.213 17 D CA -1.023 52.939 54.000 -0.063 0.000 0.833 17 D CB 1.032 41.802 40.800 -0.049 0.000 1.607 17 D HN 0.315 nan 8.370 nan 0.000 0.463 18 R N -0.129 120.312 120.500 -0.098 0.000 2.817 18 R HA 0.489 4.829 4.340 0.000 0.000 0.264 18 R C -0.181 176.043 176.300 -0.127 0.000 1.009 18 R CA -0.615 55.408 56.100 -0.127 0.000 1.133 18 R CB 0.049 30.280 30.300 -0.115 0.000 1.013 18 R HN 0.339 nan 8.270 nan 0.000 0.453 19 V N -0.627 119.189 119.914 -0.163 0.000 3.206 19 V HA 0.688 4.808 4.120 0.000 0.000 0.305 19 V C -1.372 174.615 176.094 -0.179 0.000 1.257 19 V CA -0.458 61.747 62.300 -0.158 0.000 1.057 19 V CB 3.006 34.721 31.823 -0.180 0.000 1.075 19 V HN 0.978 nan 8.190 nan 0.000 0.443 20 T N 4.815 119.276 114.554 -0.155 0.000 3.335 20 T HA 0.545 4.895 4.350 0.000 0.000 0.321 20 T C -0.743 173.882 174.700 -0.126 0.000 0.960 20 T CA -0.092 61.917 62.100 -0.153 0.000 1.034 20 T CB 0.669 69.476 68.868 -0.103 0.000 1.040 20 T HN 0.560 nan 8.240 nan 0.000 0.454 21 I N 1.646 122.110 120.570 -0.176 0.000 2.783 21 I HA 0.761 4.931 4.170 0.000 0.000 0.312 21 I C 0.459 176.600 176.117 0.041 0.000 0.988 21 I CA -0.804 60.451 61.300 -0.076 0.000 1.182 21 I CB 1.787 39.720 38.000 -0.112 0.000 1.368 21 I HN 0.514 nan 8.210 nan 0.000 0.511 22 S N 1.961 117.785 115.700 0.207 0.000 2.549 22 S HA 0.588 5.058 4.470 0.000 0.000 0.280 22 S C -1.560 173.274 174.600 0.391 0.000 1.109 22 S CA -0.423 57.958 58.200 0.301 0.000 0.905 22 S CB 1.617 64.908 63.200 0.151 0.000 1.081 22 S HN 0.676 nan 8.310 nan 0.000 0.477 23 c N 3.908 122.745 118.600 0.395 0.000 2.547 23 c HA 0.561 5.132 4.570 0.000 0.000 0.327 23 c C -0.120 174.101 174.090 0.219 0.000 1.076 23 c CA -0.645 55.828 56.329 0.240 0.000 1.390 23 c CB 0.139 42.666 42.510 0.029 0.000 1.918 23 c HN 0.931 nan 8.230 nan 0.000 0.438 24 R N 2.483 123.063 120.500 0.134 0.000 2.368 24 R HA 0.752 5.092 4.340 0.000 0.000 0.302 24 R C -0.103 176.242 176.300 0.076 0.000 1.002 24 R CA -0.057 56.093 56.100 0.083 0.000 0.929 24 R CB 1.102 31.428 30.300 0.042 0.000 1.073 24 R HN 0.795 nan 8.270 nan 0.000 0.464 25 A N 1.783 124.642 122.820 0.066 0.000 2.294 25 A HA 0.276 4.596 4.320 0.000 0.000 0.330 25 A C 0.955 178.540 177.584 0.000 0.000 1.133 25 A CA -0.270 51.786 52.037 0.031 0.000 0.836 25 A CB 1.330 20.354 19.000 0.041 0.000 1.190 25 A HN 0.947 nan 8.150 nan 0.000 0.492 26 S N 0.520 116.207 115.700 -0.021 0.000 2.387 26 S HA -0.081 4.389 4.470 0.000 0.000 0.226 26 S C 0.922 175.508 174.600 -0.023 0.000 1.026 26 S CA 1.421 59.609 58.200 -0.019 0.000 0.972 26 S CB -0.283 62.906 63.200 -0.020 0.000 0.814 26 S HN 0.770 nan 8.310 nan 0.000 0.477 27 Q N 0.269 120.047 119.800 -0.037 0.000 3.138 27 Q HA 0.512 4.852 4.340 0.000 0.000 0.205 27 Q C -1.380 174.612 176.000 -0.014 0.000 1.131 27 Q CA -0.761 55.026 55.803 -0.026 0.000 0.558 27 Q CB 0.291 29.009 28.738 -0.033 0.000 4.484 27 Q HN 0.313 nan 8.270 nan 0.000 0.324 28 D N 0.357 120.756 120.400 -0.002 0.000 2.391 28 D HA 0.304 4.944 4.640 0.000 0.000 0.245 28 D C -0.377 175.952 176.300 0.048 0.000 1.069 28 D CA -0.327 53.687 54.000 0.023 0.000 0.831 28 D CB 0.985 41.796 40.800 0.018 0.000 1.204 28 D HN 0.483 nan 8.370 nan 0.000 0.503 29 I N 1.257 121.883 120.570 0.094 0.000 3.856 29 I HA 0.317 4.487 4.170 0.000 0.000 0.333 29 I C 1.069 177.272 176.117 0.142 0.000 1.525 29 I CA -0.570 60.801 61.300 0.118 0.000 1.173 29 I CB -0.306 37.741 38.000 0.078 0.000 1.175 29 I HN 0.424 nan 8.210 nan 0.000 0.424 30 N N 2.945 121.705 118.700 0.099 0.000 3.348 30 N HA -0.342 4.398 4.740 0.000 0.000 0.192 30 N C 0.525 175.964 175.510 -0.119 0.000 0.298 30 N CA 2.674 55.722 53.050 -0.004 0.000 2.113 30 N CB -0.848 37.640 38.487 0.000 0.000 1.347 30 N HN 0.662 nan 8.380 nan 0.000 0.389 31 N N -1.066 117.397 118.700 -0.394 0.000 2.002 31 N HA 0.096 4.836 4.740 0.000 0.000 0.222 31 N C -1.080 173.954 175.510 -0.793 0.000 1.396 31 N CA -0.045 52.639 53.050 -0.609 0.000 0.725 31 N CB 0.172 38.097 38.487 -0.936 0.000 1.183 31 N HN 0.128 nan 8.380 nan 0.000 0.540 32 F N 2.175 121.878 119.950 -0.411 0.000 2.677 32 F HA 0.268 4.795 4.527 0.000 0.000 0.358 32 F C 0.363 175.729 175.800 -0.724 0.000 1.266 32 F CA 0.087 57.690 58.000 -0.662 0.000 1.262 32 F CB -0.211 38.313 39.000 -0.792 0.000 1.684 32 F HN 0.012 nan 8.300 nan 0.000 0.671 33 L N 2.345 123.334 121.223 -0.390 0.000 2.439 33 L HA 0.499 4.839 4.340 0.000 0.000 0.270 33 L C -1.073 175.647 176.870 -0.250 0.000 0.972 33 L CA -0.347 54.246 54.840 -0.412 0.000 0.836 33 L CB 1.358 42.879 42.059 -0.897 0.000 1.255 33 L HN 0.258 nan 8.230 nan 0.000 0.404 34 N N 3.156 121.731 118.700 -0.209 0.000 2.432 34 N HA 0.595 5.335 4.740 0.000 0.000 0.292 34 N C -1.895 173.384 175.510 -0.386 0.000 1.193 34 N CA -0.526 52.393 53.050 -0.219 0.000 0.878 34 N CB 1.186 39.501 38.487 -0.286 0.000 1.252 34 N HN 0.445 nan 8.380 nan 0.000 0.520 35 W N 1.320 122.494 121.300 -0.210 0.000 2.463 35 W HA 0.377 5.037 4.660 0.000 0.000 0.316 35 W C -1.171 175.280 176.519 -0.113 0.000 1.004 35 W CA -0.562 56.764 57.345 -0.032 0.000 1.309 35 W CB 0.519 30.019 29.460 0.067 0.000 1.288 35 W HN 0.418 nan 8.180 nan 0.000 0.423 36 Y N 1.667 122.204 120.300 0.395 0.000 2.352 36 Y HA 0.366 4.917 4.550 0.000 0.000 0.326 36 Y C 0.484 176.549 175.900 0.274 0.000 1.166 36 Y CA -0.826 57.431 58.100 0.261 0.000 1.182 36 Y CB 1.328 39.904 38.460 0.193 0.000 1.216 36 Y HN 0.265 nan 8.280 nan 0.000 0.474 37 Q N 2.890 122.831 119.800 0.235 0.000 2.333 37 Q HA 0.274 4.614 4.340 0.000 0.000 0.267 37 Q C -1.381 174.617 176.000 -0.003 0.000 1.012 37 Q CA -0.878 54.904 55.803 -0.034 0.000 0.824 37 Q CB 1.599 30.229 28.738 -0.179 0.000 1.290 37 Q HN 0.739 nan 8.270 nan 0.000 0.449 38 Q N 4.451 124.242 119.800 -0.015 0.000 2.413 38 Q HA 0.274 4.614 4.340 0.000 0.000 0.258 38 Q C -1.049 174.940 176.000 -0.018 0.000 1.037 38 Q CA -0.459 55.360 55.803 0.026 0.000 0.764 38 Q CB 1.094 29.918 28.738 0.143 0.000 1.217 38 Q HN 0.543 nan 8.270 nan 0.000 0.490 39 K N 3.566 123.951 120.400 -0.025 0.000 2.276 39 K HA 0.069 4.389 4.320 0.000 0.000 0.259 39 K C -1.819 174.784 176.600 0.006 0.000 1.001 39 K CA -1.382 54.898 56.287 -0.012 0.000 0.927 39 K CB 0.549 33.047 32.500 -0.003 0.000 0.969 39 K HN 0.402 nan 8.250 nan 0.000 0.490 40 P HA -0.208 nan 4.420 nan 0.000 0.217 40 P C 0.406 177.714 177.300 0.014 0.000 1.148 40 P CA 1.381 64.492 63.100 0.020 0.000 0.828 40 P CB 0.077 31.791 31.700 0.023 0.000 0.783 41 D N -2.218 118.188 120.400 0.009 0.000 2.363 41 D HA 0.008 4.648 4.640 0.000 0.000 0.226 41 D C 1.389 177.687 176.300 -0.003 0.000 1.020 41 D CA 0.939 54.941 54.000 0.004 0.000 0.892 41 D CB -0.513 40.290 40.800 0.005 0.000 0.900 41 D HN 0.259 nan 8.370 nan 0.000 0.531 42 G N 0.249 109.046 108.800 -0.005 0.000 2.213 42 G HA2 -0.257 3.703 3.960 0.000 0.000 0.236 42 G HA3 -0.257 3.703 3.960 0.000 0.000 0.236 42 G C 0.469 175.352 174.900 -0.028 0.000 0.991 42 G CA 0.190 45.279 45.100 -0.018 0.000 0.629 42 G HN 0.405 nan 8.290 nan 0.000 0.517 43 T N 1.293 115.836 114.554 -0.019 0.000 2.817 43 T HA 0.462 4.812 4.350 0.000 0.000 0.295 43 T C 0.241 174.925 174.700 -0.025 0.000 0.958 43 T CA 0.526 62.614 62.100 -0.021 0.000 1.157 43 T CB 1.232 70.094 68.868 -0.009 0.000 0.898 43 T HN 0.564 nan 8.240 nan 0.000 0.536 44 I N 4.197 124.745 120.570 -0.036 0.000 2.382 44 I HA 0.432 4.602 4.170 0.000 0.000 0.285 44 I C -0.186 175.930 176.117 -0.001 0.000 1.007 44 I CA -0.728 60.551 61.300 -0.034 0.000 1.142 44 I CB 0.635 38.573 38.000 -0.103 0.000 1.289 44 I HN 0.477 nan 8.210 nan 0.000 0.453 45 K N 5.791 126.206 120.400 0.025 0.000 2.210 45 K HA 0.560 4.880 4.320 0.000 0.000 0.236 45 K C -1.320 175.328 176.600 0.080 0.000 1.016 45 K CA -0.916 55.384 56.287 0.022 0.000 0.913 45 K CB 1.798 34.290 32.500 -0.014 0.000 1.141 45 K HN 0.409 nan 8.250 nan 0.000 0.462 46 L N 1.897 123.087 121.223 -0.054 0.000 2.322 46 L HA 0.307 4.647 4.340 0.000 0.000 0.281 46 L C -0.425 176.347 176.870 -0.164 0.000 1.014 46 L CA 0.170 54.906 54.840 -0.172 0.000 0.815 46 L CB 1.059 42.883 42.059 -0.393 0.000 1.247 46 L HN 0.691 nan 8.230 nan 0.000 0.421 47 L N 4.638 125.795 121.223 -0.111 0.000 2.515 47 L HA 0.395 4.736 4.340 0.000 0.000 0.202 47 L C -0.225 176.674 176.870 0.049 0.000 1.056 47 L CA 0.080 54.874 54.840 -0.076 0.000 0.847 47 L CB 0.283 42.238 42.059 -0.174 0.000 1.131 47 L HN 0.403 nan 8.230 nan 0.000 0.484 48 I N -0.192 120.439 120.570 0.103 0.000 2.569 48 I HA 0.294 4.464 4.170 0.000 0.000 0.290 48 I C -1.135 175.094 176.117 0.185 0.000 1.088 48 I CA -0.664 60.736 61.300 0.166 0.000 1.047 48 I CB 1.802 39.941 38.000 0.231 0.000 1.237 48 I HN 0.009 nan 8.210 nan 0.000 0.421 49 Y N 3.090 123.427 120.300 0.062 0.000 2.630 49 Y HA 0.553 5.103 4.550 0.000 0.000 0.337 49 Y C 0.244 176.241 175.900 0.161 0.000 1.051 49 Y CA -2.154 55.982 58.100 0.060 0.000 1.121 49 Y CB 0.368 38.848 38.460 0.033 0.000 1.299 49 Y HN 0.562 nan 8.280 nan 0.000 0.498 50 Y N 2.070 122.454 120.300 0.139 0.000 3.001 50 Y HA -0.364 4.186 4.550 0.000 0.000 0.207 50 Y C 0.942 176.783 175.900 -0.098 0.000 1.231 50 Y CA 1.587 59.683 58.100 -0.007 0.000 1.024 50 Y CB -1.404 37.048 38.460 -0.013 0.000 1.267 50 Y HN 1.048 nan 8.280 nan 0.000 0.501 51 T N -2.666 111.763 114.554 -0.209 0.000 12.057 51 T HA -0.410 3.940 4.350 0.000 0.000 0.412 51 T C 0.880 175.585 174.700 0.008 0.000 1.495 51 T CA 1.883 63.891 62.100 -0.154 0.000 2.454 51 T CB -1.514 67.196 68.868 -0.264 0.000 2.808 51 T HN 0.690 nan 8.240 nan 0.000 0.847 52 S N -0.600 115.073 115.700 -0.045 0.000 2.744 52 S HA 0.384 4.854 4.470 0.000 0.000 0.265 52 S C 0.133 174.683 174.600 -0.084 0.000 1.065 52 S CA -0.285 57.900 58.200 -0.025 0.000 1.191 52 S CB 0.293 63.481 63.200 -0.020 0.000 1.150 52 S HN 0.351 nan 8.310 nan 0.000 0.646 53 R N 1.938 122.305 120.500 -0.221 0.000 2.370 53 R HA 0.418 4.758 4.340 0.000 0.000 0.309 53 R C -0.902 175.202 176.300 -0.328 0.000 1.059 53 R CA -0.043 55.794 56.100 -0.437 0.000 0.981 53 R CB -0.094 29.563 30.300 -1.072 0.000 0.972 53 R HN 0.270 nan 8.270 nan 0.000 0.437 54 L N 3.263 124.420 121.223 -0.110 0.000 2.397 54 L HA 0.222 4.562 4.340 0.000 0.000 0.271 54 L C 1.073 178.053 176.870 0.184 0.000 1.148 54 L CA 0.255 55.123 54.840 0.046 0.000 0.825 54 L CB 0.400 42.492 42.059 0.054 0.000 1.117 54 L HN 0.501 nan 8.230 nan 0.000 0.456 55 H N 1.940 121.108 119.070 0.163 0.000 2.499 55 H HA 0.509 5.065 4.556 0.000 0.000 0.352 55 H C -0.417 174.972 175.328 0.102 0.000 1.237 55 H CA -0.699 55.474 56.048 0.210 0.000 1.343 55 H CB 1.544 31.387 29.762 0.134 0.000 1.578 55 H HN 0.731 nan 8.280 nan 0.000 0.577 56 A N 0.676 123.209 122.820 -0.478 0.000 2.546 56 A HA 0.329 4.649 4.320 0.000 0.000 0.243 56 A C 1.403 178.984 177.584 -0.006 0.000 1.063 56 A CA 0.823 52.725 52.037 -0.224 0.000 0.757 56 A CB -0.811 17.999 19.000 -0.316 0.000 0.991 56 A HN 1.083 nan 8.150 nan 0.000 0.503 57 G N 0.802 109.614 108.800 0.020 0.000 2.336 57 G HA2 -0.170 3.790 3.960 0.000 0.000 0.233 57 G HA3 -0.170 3.790 3.960 0.000 0.000 0.233 57 G C 0.681 175.620 174.900 0.064 0.000 1.053 57 G CA 0.516 45.647 45.100 0.051 0.000 0.625 57 G HN 2.341 nan 8.290 nan 0.000 0.511 58 V N 0.632 120.586 119.914 0.067 0.000 2.425 58 V HA 0.570 4.690 4.120 0.000 0.000 0.276 58 V C -1.207 174.954 176.094 0.111 0.000 1.017 58 V CA -1.697 60.625 62.300 0.036 0.000 1.062 58 V CB 0.161 31.937 31.823 -0.079 0.000 0.997 58 V HN 0.216 nan 8.190 nan 0.000 0.476 59 P HA 0.013 nan 4.420 nan 0.000 0.264 59 P C 1.270 178.689 177.300 0.198 0.000 1.173 59 P CA 0.940 64.145 63.100 0.175 0.000 0.761 59 P CB 0.530 32.346 31.700 0.192 0.000 0.794 60 S N 3.866 119.634 115.700 0.115 0.000 2.423 60 S HA -0.308 4.163 4.470 0.000 0.000 0.238 60 S C 1.572 176.216 174.600 0.072 0.000 1.028 60 S CA 1.327 59.577 58.200 0.084 0.000 1.000 60 S CB -0.787 62.440 63.200 0.044 0.000 0.797 60 S HN 0.571 nan 8.310 nan 0.000 0.487 61 R N 0.475 121.009 120.500 0.057 0.000 2.105 61 R HA -0.024 4.316 4.340 0.000 0.000 0.239 61 R C 0.117 176.347 176.300 -0.117 0.000 1.135 61 R CA 0.835 56.900 56.100 -0.058 0.000 0.967 61 R CB -1.107 29.112 30.300 -0.135 0.000 0.861 61 R HN 0.448 nan 8.270 nan 0.000 0.442 62 F N 2.622 122.553 119.950 -0.031 0.000 2.533 62 F HA 0.034 4.561 4.527 0.000 0.000 0.378 62 F C 1.003 176.761 175.800 -0.070 0.000 1.070 62 F CA 0.235 58.200 58.000 -0.059 0.000 1.172 62 F CB 0.811 39.799 39.000 -0.021 0.000 1.085 62 F HN 0.027 nan 8.300 nan 0.000 0.552 63 S N 1.457 117.159 115.700 0.003 0.000 2.496 63 S HA 0.875 5.345 4.470 0.000 0.000 0.260 63 S C 0.143 174.719 174.600 -0.040 0.000 1.122 63 S CA -0.257 57.930 58.200 -0.021 0.000 1.019 63 S CB 1.194 64.355 63.200 -0.065 0.000 1.226 63 S HN 0.933 nan 8.310 nan 0.000 0.502 64 G N 0.771 109.537 108.800 -0.057 0.000 2.414 64 G HA2 0.368 4.328 3.960 0.000 0.000 0.213 64 G HA3 0.368 4.328 3.960 0.000 0.000 0.213 64 G C -0.499 174.421 174.900 0.032 0.000 1.444 64 G CA -0.079 44.992 45.100 -0.049 0.000 1.076 64 G HN 0.855 nan 8.290 nan 0.000 0.638 65 S N 1.157 116.895 115.700 0.065 0.000 3.379 65 S HA 1.056 5.526 4.470 0.000 0.000 0.273 65 S C 0.823 175.529 174.600 0.176 0.000 1.027 65 S CA 0.114 58.363 58.200 0.082 0.000 1.098 65 S CB 1.470 64.686 63.200 0.025 0.000 1.317 65 S HN 2.850 nan 8.310 nan 0.000 0.715 66 G N -0.248 108.605 108.800 0.089 0.000 2.603 66 G HA2 0.416 4.376 3.960 0.000 0.000 0.686 66 G HA3 0.416 4.376 3.960 0.000 0.000 0.686 66 G C -0.397 174.494 174.900 -0.014 0.000 1.286 66 G CA 0.068 45.180 45.100 0.019 0.000 0.871 66 G HN 2.221 nan 8.290 nan 0.000 0.568 67 S N -1.667 113.878 115.700 -0.258 0.000 2.661 67 S HA 0.905 5.375 4.470 0.000 0.000 0.268 67 S C 1.551 175.958 174.600 -0.321 0.000 1.162 67 S CA 0.611 58.717 58.200 -0.155 0.000 0.817 67 S CB 1.099 64.241 63.200 -0.097 0.000 1.141 67 S HN 2.943 nan 8.310 nan 0.000 0.477 68 G N 1.285 110.009 108.800 -0.125 0.000 2.987 68 G HA2 -0.434 3.526 3.960 0.000 0.000 0.363 68 G HA3 -0.434 3.526 3.960 0.000 0.000 0.363 68 G C 1.051 175.876 174.900 -0.126 0.000 1.224 68 G CA 2.209 47.249 45.100 -0.099 0.000 1.042 68 G HN 1.867 nan 8.290 nan 0.000 0.644 69 T N 0.132 114.539 114.554 -0.244 0.000 2.959 69 T HA 0.281 4.631 4.350 0.000 0.000 0.254 69 T C 0.190 174.678 174.700 -0.353 0.000 1.003 69 T CA 0.976 62.961 62.100 -0.192 0.000 0.950 69 T CB -0.031 68.786 68.868 -0.086 0.000 1.090 69 T HN 0.485 nan 8.240 nan 0.000 0.503 70 D N 0.493 120.540 120.400 -0.589 0.000 2.248 70 D HA 0.435 5.075 4.640 0.000 0.000 0.246 70 D C -1.421 174.400 176.300 -0.798 0.000 1.027 70 D CA -0.185 53.536 54.000 -0.465 0.000 0.853 70 D CB 1.684 42.350 40.800 -0.223 0.000 1.243 70 D HN 0.307 nan 8.370 nan 0.000 0.462 71 Y N -0.246 120.115 120.300 0.101 0.000 2.504 71 Y HA 0.250 4.801 4.550 0.000 0.000 0.344 71 Y C 0.390 176.466 175.900 0.294 0.000 1.023 71 Y CA -0.778 57.434 58.100 0.188 0.000 1.020 71 Y CB 2.085 40.673 38.460 0.213 0.000 1.282 71 Y HN 0.206 nan 8.280 nan 0.000 0.454 72 S N 1.710 117.634 115.700 0.373 0.000 2.745 72 S HA 0.745 5.215 4.470 0.000 0.000 0.292 72 S C -1.422 173.104 174.600 -0.123 0.000 1.127 72 S CA -0.451 57.833 58.200 0.140 0.000 1.007 72 S CB 1.174 64.390 63.200 0.027 0.000 1.165 72 S HN 0.658 nan 8.310 nan 0.000 0.544 73 L N 3.210 124.202 121.223 -0.386 0.000 2.434 73 L HA 0.257 4.597 4.340 0.000 0.000 0.255 73 L C -0.515 176.095 176.870 -0.433 0.000 1.248 73 L CA -0.064 54.354 54.840 -0.704 0.000 0.870 73 L CB 0.266 41.416 42.059 -1.514 0.000 1.029 73 L HN 0.850 nan 8.230 nan 0.000 0.514 74 T N 2.437 116.819 114.554 -0.286 0.000 2.732 74 T HA 0.724 5.074 4.350 0.000 0.000 0.287 74 T C 0.482 174.987 174.700 -0.326 0.000 0.993 74 T CA -0.187 61.762 62.100 -0.251 0.000 0.966 74 T CB 1.894 70.658 68.868 -0.172 0.000 1.047 74 T HN 0.446 nan 8.240 nan 0.000 0.527 75 I N -1.138 119.235 120.570 -0.329 0.000 3.229 75 I HA 0.315 4.485 4.170 0.000 0.000 0.313 75 I C 0.739 176.687 176.117 -0.282 0.000 1.317 75 I CA -0.742 60.293 61.300 -0.441 0.000 0.940 75 I CB 2.130 39.798 38.000 -0.553 0.000 1.315 75 I HN 0.699 nan 8.210 nan 0.000 0.484 76 S N 1.368 116.909 115.700 -0.265 0.000 3.142 76 S HA 0.230 4.700 4.470 0.000 0.000 0.223 76 S C -0.136 174.381 174.600 -0.137 0.000 0.939 76 S CA 0.312 58.414 58.200 -0.164 0.000 0.826 76 S CB 0.151 63.274 63.200 -0.127 0.000 0.823 76 S HN 0.799 nan 8.310 nan 0.000 0.612 77 N N 0.949 119.569 118.700 -0.132 0.000 2.504 77 N HA 0.409 5.149 4.740 0.000 0.000 0.280 77 N C -0.446 175.009 175.510 -0.092 0.000 1.052 77 N CA -0.533 52.462 53.050 -0.091 0.000 0.887 77 N CB 1.236 39.689 38.487 -0.057 0.000 1.323 77 N HN 0.099 nan 8.380 nan 0.000 0.509 78 L N 0.511 121.683 121.223 -0.084 0.000 2.642 78 L HA -0.018 4.322 4.340 0.000 0.000 0.236 78 L C 0.903 177.771 176.870 -0.002 0.000 1.169 78 L CA 0.969 55.778 54.840 -0.052 0.000 0.851 78 L CB -1.183 40.853 42.059 -0.038 0.000 0.968 78 L HN 0.756 nan 8.230 nan 0.000 0.453 79 E N 1.814 122.010 120.200 -0.007 0.000 2.220 79 E HA 0.030 4.380 4.350 0.000 0.000 0.272 79 E C -1.696 174.922 176.600 0.030 0.000 1.099 79 E CA -0.763 55.644 56.400 0.011 0.000 0.907 79 E CB 0.747 30.449 29.700 0.003 0.000 1.022 79 E HN 0.064 nan 8.360 nan 0.000 0.428 80 P HA 0.037 nan 4.420 nan 0.000 0.373 80 P C 0.195 177.533 177.300 0.062 0.000 1.219 80 P CA 0.023 63.149 63.100 0.043 0.000 1.291 80 P CB 0.482 32.202 31.700 0.034 0.000 1.527 81 E N 0.330 120.578 120.200 0.080 0.000 2.489 81 E HA -0.018 4.332 4.350 0.000 0.000 0.193 81 E C -0.082 176.605 176.600 0.144 0.000 1.057 81 E CA 0.342 56.799 56.400 0.096 0.000 0.866 81 E CB -0.716 29.036 29.700 0.086 0.000 0.916 81 E HN 0.059 nan 8.360 nan 0.000 0.500 82 D N 1.756 122.262 120.400 0.178 0.000 2.371 82 D HA 0.038 4.678 4.640 0.000 0.000 0.234 82 D C 0.729 177.212 176.300 0.306 0.000 1.049 82 D CA 0.201 54.380 54.000 0.300 0.000 0.907 82 D CB -0.311 40.627 40.800 0.230 0.000 0.891 82 D HN 0.514 nan 8.370 nan 0.000 0.531 83 I N -1.574 119.106 120.570 0.184 0.000 2.329 83 I HA 0.571 4.741 4.170 0.000 0.000 0.295 83 I C 0.091 176.278 176.117 0.116 0.000 1.109 83 I CA -0.456 60.937 61.300 0.154 0.000 1.297 83 I CB 0.236 38.293 38.000 0.094 0.000 1.433 83 I HN -0.198 nan 8.210 nan 0.000 0.509 84 A N 4.130 127.030 122.820 0.132 0.000 2.483 84 A HA 0.662 4.982 4.320 0.000 0.000 0.294 84 A C -0.440 177.128 177.584 -0.028 0.000 1.077 84 A CA -0.743 51.290 52.037 -0.008 0.000 0.633 84 A CB 0.956 19.876 19.000 -0.133 0.000 1.318 84 A HN 0.535 nan 8.150 nan 0.000 0.455 85 T N 1.459 115.977 114.554 -0.059 0.000 2.743 85 T HA 0.543 4.893 4.350 0.000 0.000 0.293 85 T C -1.180 173.463 174.700 -0.096 0.000 0.945 85 T CA 0.547 62.631 62.100 -0.028 0.000 1.030 85 T CB -0.224 68.653 68.868 0.014 0.000 0.912 85 T HN 0.321 nan 8.240 nan 0.000 0.483 86 Y N 2.746 123.065 120.300 0.032 0.000 2.335 86 Y HA 0.545 5.095 4.550 0.000 0.000 0.339 86 Y C -0.017 175.967 175.900 0.141 0.000 0.987 86 Y CA -1.192 57.035 58.100 0.212 0.000 1.140 86 Y CB 0.491 39.100 38.460 0.248 0.000 1.173 86 Y HN 0.540 nan 8.280 nan 0.000 0.486 87 F N 1.463 121.687 119.950 0.457 0.000 2.535 87 F HA 0.729 5.256 4.527 0.000 0.000 0.367 87 F C -0.016 176.019 175.800 0.392 0.000 1.096 87 F CA -1.266 56.975 58.000 0.401 0.000 1.088 87 F CB 1.338 40.531 39.000 0.321 0.000 1.387 87 F HN 0.508 nan 8.300 nan 0.000 0.494 88 c N 0.819 119.689 118.600 0.451 0.000 2.871 88 c HA 0.705 5.275 4.570 0.000 0.000 0.378 88 c C -1.365 172.744 174.090 0.032 0.000 1.052 88 c CA -0.794 55.497 56.329 -0.063 0.000 1.250 88 c CB 0.457 42.482 42.510 -0.809 0.000 1.689 88 c HN 0.934 nan 8.230 nan 0.000 0.506 89 Q N 3.492 123.250 119.800 -0.069 0.000 2.345 89 Q HA 0.769 5.109 4.340 0.000 0.000 0.268 89 Q C -0.468 175.414 176.000 -0.197 0.000 1.054 89 Q CA -0.299 55.312 55.803 -0.320 0.000 0.835 89 Q CB 1.545 29.794 28.738 -0.815 0.000 1.339 89 Q HN 0.940 nan 8.270 nan 0.000 0.447 90 H N 0.949 119.895 119.070 -0.205 0.000 2.559 90 H HA 0.404 4.960 4.556 0.000 0.000 0.343 90 H C -0.648 174.616 175.328 -0.108 0.000 1.209 90 H CA -0.620 55.331 56.048 -0.161 0.000 1.287 90 H CB 1.393 31.088 29.762 -0.111 0.000 1.650 90 H HN 1.079 nan 8.280 nan 0.000 0.567 91 H N 2.792 121.653 119.070 -0.349 0.000 3.411 91 H HA 0.087 4.643 4.556 0.000 0.000 0.232 91 H C 0.566 175.670 175.328 -0.372 0.000 1.322 91 H CA -0.227 55.486 56.048 -0.559 0.000 1.077 91 H CB -0.395 28.742 29.762 -1.042 0.000 2.741 91 H HN 0.544 nan 8.280 nan 0.000 0.596 92 I N -1.354 119.119 120.570 -0.161 0.000 2.716 92 I HA 0.301 4.471 4.170 0.000 0.000 0.259 92 I C 0.153 176.123 176.117 -0.245 0.000 1.172 92 I CA 0.802 61.915 61.300 -0.311 0.000 1.478 92 I CB -0.001 38.009 38.000 0.017 0.000 1.104 92 I HN 0.120 nan 8.210 nan 0.000 0.439 93 K N 0.002 120.337 120.400 -0.108 0.000 2.533 93 K HA 0.452 4.772 4.320 0.000 0.000 0.272 93 K C -1.696 174.788 176.600 -0.194 0.000 0.985 93 K CA -0.721 55.455 56.287 -0.185 0.000 0.876 93 K CB 2.234 34.728 32.500 -0.011 0.000 1.452 93 K HN -0.117 nan 8.250 nan 0.000 0.439 94 F N 2.322 122.283 119.950 0.018 0.000 2.385 94 F HA 0.387 4.914 4.527 0.000 0.000 0.336 94 F C -1.409 174.362 175.800 -0.048 0.000 1.100 94 F CA -1.783 56.142 58.000 -0.126 0.000 1.116 94 F CB 0.514 39.381 39.000 -0.221 0.000 1.166 94 F HN 0.312 nan 8.300 nan 0.000 0.511 95 P HA 0.165 nan 4.420 nan 0.000 0.286 95 P C -1.080 176.281 177.300 0.102 0.000 1.261 95 P CA -0.543 62.595 63.100 0.063 0.000 0.821 95 P CB 0.872 32.587 31.700 0.024 0.000 1.013 96 W N 1.152 122.445 121.300 -0.010 0.000 2.210 96 W HA 0.235 4.895 4.660 0.000 0.000 0.330 96 W C 0.147 176.543 176.519 -0.205 0.000 1.334 96 W CA 0.091 57.206 57.345 -0.382 0.000 1.227 96 W CB -0.388 28.850 29.460 -0.370 0.000 1.178 96 W HN 0.203 nan 8.180 nan 0.000 0.560 97 T N 3.883 118.465 114.554 0.046 0.000 2.861 97 T HA 0.523 4.874 4.350 0.000 0.000 0.287 97 T C -0.184 174.567 174.700 0.084 0.000 1.003 97 T CA -0.484 61.745 62.100 0.215 0.000 0.977 97 T CB 1.308 70.383 68.868 0.344 0.000 0.996 97 T HN 0.025 nan 8.240 nan 0.000 0.448 98 F N 0.531 120.596 119.950 0.190 0.000 2.282 98 F HA 0.758 5.285 4.527 0.000 0.000 0.289 98 F C 1.506 177.417 175.800 0.185 0.000 0.959 98 F CA -0.433 57.678 58.000 0.185 0.000 1.129 98 F CB 0.383 39.490 39.000 0.180 0.000 1.864 98 F HN 0.721 nan 8.300 nan 0.000 0.569 99 G N -1.030 108.043 108.800 0.456 0.000 3.217 99 G HA2 0.501 4.461 3.960 0.000 0.000 0.213 99 G HA3 0.501 4.461 3.960 0.000 0.000 0.213 99 G C 0.279 175.331 174.900 0.253 0.000 1.294 99 G CA -0.195 45.073 45.100 0.279 0.000 0.987 99 G HN 0.687 nan 8.290 nan 0.000 0.584 100 A N -1.757 121.152 122.820 0.149 0.000 1.872 100 A HA 0.531 4.851 4.320 0.000 0.000 0.214 100 A C 1.510 179.087 177.584 -0.012 0.000 1.187 100 A CA 2.119 54.210 52.037 0.091 0.000 0.614 100 A CB -0.919 18.120 19.000 0.066 0.000 0.826 100 A HN 2.551 nan 8.150 nan 0.000 0.442 101 G N -3.629 105.098 108.800 -0.121 0.000 2.479 101 G HA2 0.355 4.315 3.960 0.000 0.000 0.686 101 G HA3 0.355 4.315 3.960 0.000 0.000 0.686 101 G C -0.576 174.218 174.900 -0.177 0.000 1.295 101 G CA -0.324 44.495 45.100 -0.468 0.000 0.922 101 G HN 0.939 nan 8.290 nan 0.000 0.582 102 T N 0.478 114.939 114.554 -0.155 0.000 4.009 102 T HA 0.368 4.718 4.350 0.000 0.000 0.323 102 T C -0.220 174.532 174.700 0.086 0.000 0.760 102 T CA -0.559 61.551 62.100 0.016 0.000 0.987 102 T CB 1.171 70.096 68.868 0.094 0.000 1.070 102 T HN 0.780 nan 8.240 nan 0.000 0.471 103 K N 2.785 123.215 120.400 0.051 0.000 2.218 103 K HA 0.585 4.905 4.320 0.000 0.000 0.276 103 K C -0.951 175.714 176.600 0.109 0.000 1.022 103 K CA -0.659 55.679 56.287 0.085 0.000 0.946 103 K CB 0.483 33.012 32.500 0.048 0.000 1.000 103 K HN 0.238 nan 8.250 nan 0.000 0.468 104 L N 4.132 125.443 121.223 0.148 0.000 2.316 104 L HA 0.322 4.662 4.340 0.000 0.000 0.280 104 L C -0.872 176.051 176.870 0.089 0.000 1.006 104 L CA 0.056 54.968 54.840 0.121 0.000 0.836 104 L CB 1.542 43.706 42.059 0.174 0.000 1.221 104 L HN 0.682 nan 8.230 nan 0.000 0.418 105 E N 4.122 124.355 120.200 0.056 0.000 2.171 105 E HA 0.527 4.877 4.350 0.000 0.000 0.271 105 E C -0.628 175.991 176.600 0.032 0.000 0.916 105 E CA -0.717 55.709 56.400 0.043 0.000 0.774 105 E CB 2.386 32.107 29.700 0.034 0.000 1.128 105 E HN 0.509 nan 8.360 nan 0.000 0.403 106 I N -0.205 120.383 120.570 0.030 0.000 2.342 106 I HA 0.375 4.546 4.170 0.000 0.000 0.291 106 I C 0.353 176.479 176.117 0.015 0.000 1.010 106 I CA -0.871 60.441 61.300 0.020 0.000 1.308 106 I CB 0.693 38.705 38.000 0.021 0.000 1.400 106 I HN 0.139 nan 8.210 nan 0.000 0.488 107 K N 0.000 120.406 120.400 0.010 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.292 56.287 0.008 0.000 0.838 107 K CB 0.000 32.502 32.500 0.004 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543