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 3kno_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.683 177.584 0.165 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 H N 0.502 119.573 119.070 0.000 0.000 2.473 3 H HA 0.510 5.066 4.556 0.000 0.000 0.327 3 H C -0.464 174.864 175.328 0.000 0.000 1.105 3 H CA -0.334 55.714 56.048 0.000 0.000 1.280 3 H CB 1.436 31.198 29.762 0.000 0.000 1.450 3 H HN 0.230 nan 8.280 nan 0.000 0.492 4 K N 4.330 124.792 120.400 0.103 0.000 2.527 4 K HA 0.177 4.497 4.320 0.000 0.000 0.240 4 K C -0.836 175.779 176.600 0.025 0.000 0.989 4 K CA -0.762 55.556 56.287 0.051 0.000 0.985 4 K CB 0.439 32.959 32.500 0.032 0.000 1.221 4 K HN 0.522 nan 8.250 nan 0.000 0.458 5 K N 2.270 122.688 120.400 0.030 0.000 2.447 5 K HA 0.044 4.364 4.320 0.000 0.000 0.281 5 K C 0.668 177.272 176.600 0.005 0.000 1.031 5 K CA -0.103 56.192 56.287 0.014 0.000 1.019 5 K CB 0.597 33.109 32.500 0.021 0.000 0.918 5 K HN 0.752 nan 8.250 nan 0.000 0.476 6 G N 3.057 111.855 108.800 -0.003 0.000 2.568 6 G HA2 0.081 4.041 3.960 0.000 0.000 0.231 6 G HA3 0.081 4.041 3.960 0.000 0.000 0.231 6 G C -0.223 174.677 174.900 -0.000 0.000 1.261 6 G CA -0.289 44.809 45.100 -0.004 0.000 0.855 6 G HN 0.453 nan 8.290 nan 0.000 0.576 7 L N 0.397 121.620 121.223 -0.000 0.000 2.309 7 L HA 0.689 5.029 4.340 0.000 0.000 0.261 7 L C 1.069 177.939 176.870 0.000 0.000 1.021 7 L CA -0.939 53.901 54.840 0.001 0.000 0.823 7 L CB 2.174 44.234 42.059 0.002 0.000 1.366 7 L HN 0.739 nan 8.230 nan 0.000 0.423 8 G N -0.425 108.375 108.800 0.001 0.000 2.583 8 G HA2 0.490 4.450 3.960 0.000 0.000 0.280 8 G HA3 0.490 4.450 3.960 0.000 0.000 0.280 8 G C -0.687 174.214 174.900 0.001 0.000 1.376 8 G CA -0.184 44.917 45.100 0.000 0.000 1.043 8 G HN 0.488 nan 8.290 nan 0.000 0.538 9 S N -2.547 113.153 115.700 0.001 0.000 2.776 9 S HA 0.833 5.303 4.470 0.000 0.000 0.306 9 S C -0.075 174.526 174.600 0.001 0.000 1.114 9 S CA -0.365 57.836 58.200 0.001 0.000 0.973 9 S CB 1.514 64.714 63.200 0.000 0.000 1.250 9 S HN 0.742 nan 8.310 nan 0.000 0.549 10 T N 0.569 115.124 114.554 0.001 0.000 2.838 10 T HA 0.576 4.926 4.350 0.000 0.000 0.292 10 T C -0.198 174.503 174.700 0.002 0.000 1.113 10 T CA -0.789 61.312 62.100 0.002 0.000 1.008 10 T CB 1.452 70.322 68.868 0.002 0.000 1.259 10 T HN 0.586 nan 8.240 nan 0.000 0.520 11 R N -0.580 119.921 120.500 0.002 0.000 2.519 11 R HA 0.307 4.647 4.340 0.000 0.000 0.375 11 R C 0.533 176.834 176.300 0.002 0.000 0.926 11 R CA -0.120 55.982 56.100 0.002 0.000 1.166 11 R CB 0.365 30.667 30.300 0.002 0.000 1.626 11 R HN 0.517 nan 8.270 nan 0.000 0.529 12 N N 0.263 118.964 118.700 0.003 0.000 2.725 12 N HA 0.231 4.971 4.740 0.000 0.000 0.285 12 N C 0.002 175.514 175.510 0.003 0.000 1.353 12 N CA -0.056 52.996 53.050 0.003 0.000 0.805 12 N CB 0.127 38.616 38.487 0.003 0.000 1.114 12 N HN 0.054 nan 8.380 nan 0.000 0.441 13 G N 1.242 110.044 108.800 0.004 0.000 2.172 13 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 13 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 13 G C -0.396 174.506 174.900 0.004 0.000 0.743 13 G CA 0.717 45.819 45.100 0.004 0.000 1.146 13 G HN 0.500 nan 8.290 nan 0.000 0.327 14 R N 0.794 121.297 120.500 0.004 0.000 2.634 14 R HA 0.565 4.905 4.340 0.000 0.000 0.263 14 R C -1.675 174.628 176.300 0.005 0.000 1.060 14 R CA -0.770 55.333 56.100 0.004 0.000 0.898 14 R CB 1.705 32.007 30.300 0.004 0.000 1.253 14 R HN 0.420 nan 8.270 nan 0.000 0.461 15 D N -0.224 120.180 120.400 0.005 0.000 2.809 15 D HA 0.367 5.007 4.640 0.000 0.000 0.336 15 D C -1.491 174.813 176.300 0.006 0.000 1.367 15 D CA -0.198 53.806 54.000 0.007 0.000 0.815 15 D CB 2.288 43.092 40.800 0.007 0.000 1.381 15 D HN 0.426 nan 8.370 nan 0.000 0.471 16 S N -0.298 115.406 115.700 0.007 0.000 2.568 16 S HA 0.337 4.807 4.470 0.000 0.000 0.293 16 S C -0.768 173.837 174.600 0.008 0.000 1.089 16 S CA -0.927 57.277 58.200 0.007 0.000 0.945 16 S CB 1.700 64.904 63.200 0.008 0.000 1.077 16 S HN 0.374 nan 8.310 nan 0.000 0.485 17 Q N 1.185 120.989 119.800 0.007 0.000 2.256 17 Q HA 0.360 4.700 4.340 0.000 0.000 0.281 17 Q C 0.079 176.085 176.000 0.010 0.000 1.162 17 Q CA -0.328 55.479 55.803 0.007 0.000 0.943 17 Q CB -0.234 28.507 28.738 0.005 0.000 1.195 17 Q HN 0.655 nan 8.270 nan 0.000 0.403 18 A N 4.288 127.115 122.820 0.011 0.000 2.580 18 A HA -0.035 4.285 4.320 0.000 0.000 0.244 18 A C 0.468 178.060 177.584 0.014 0.000 1.045 18 A CA -0.201 51.845 52.037 0.015 0.000 0.761 18 A CB 0.255 19.265 19.000 0.016 0.000 0.962 18 A HN 0.700 nan 8.150 nan 0.000 0.512 19 K N 1.938 122.348 120.400 0.017 0.000 2.504 19 K HA 0.059 4.379 4.320 0.000 0.000 0.199 19 K C 0.021 176.631 176.600 0.017 0.000 1.028 19 K CA -0.080 56.216 56.287 0.016 0.000 1.164 19 K CB -0.222 32.288 32.500 0.017 0.000 0.877 19 K HN 0.732 nan 8.250 nan 0.000 0.508 20 R N 0.836 121.348 120.500 0.019 0.000 2.788 20 R HA -0.182 4.158 4.340 0.000 0.000 0.258 20 R C -0.386 175.926 176.300 0.021 0.000 0.895 20 R CA 0.393 56.505 56.100 0.020 0.000 0.702 20 R CB -2.198 28.111 30.300 0.015 0.000 1.661 20 R HN 0.236 nan 8.270 nan 0.000 0.520 21 L N -0.469 120.771 121.223 0.029 0.000 2.313 21 L HA 0.985 5.325 4.340 0.000 0.000 0.268 21 L C 0.944 177.834 176.870 0.033 0.000 1.010 21 L CA -0.743 54.116 54.840 0.032 0.000 0.814 21 L CB 2.096 44.183 42.059 0.047 0.000 1.304 21 L HN 0.465 nan 8.230 nan 0.000 0.441 22 G N -0.517 108.297 108.800 0.022 0.000 2.347 22 G HA2 0.113 4.073 3.960 0.000 0.000 0.477 22 G HA3 0.113 4.073 3.960 0.000 0.000 0.477 22 G C -1.221 173.628 174.900 -0.085 0.000 1.349 22 G CA -0.936 44.172 45.100 0.013 0.000 1.000 22 G HN 0.459 nan 8.290 nan 0.000 0.605 23 V N 2.167 121.995 119.914 -0.144 0.000 2.475 23 V HA 0.073 4.193 4.120 0.000 0.000 0.292 23 V C 1.509 177.292 176.094 -0.518 0.000 1.003 23 V CA 0.630 62.719 62.300 -0.352 0.000 1.120 23 V CB 0.945 32.540 31.823 -0.379 0.000 0.937 23 V HN 0.732 nan 8.190 nan 0.000 0.476 24 K N 4.181 124.365 120.400 -0.360 0.000 2.044 24 K HA 0.118 4.438 4.320 0.000 0.000 0.204 24 K C 0.784 177.178 176.600 -0.343 0.000 1.045 24 K CA 0.948 57.065 56.287 -0.284 0.000 0.951 24 K CB 0.087 32.504 32.500 -0.139 0.000 0.738 24 K HN 0.387 nan 8.250 nan 0.000 0.443 25 R N 1.324 121.662 120.500 -0.270 0.000 2.396 25 R HA 0.225 4.565 4.340 0.000 0.000 0.292 25 R C -0.737 175.531 176.300 -0.054 0.000 1.240 25 R CA -0.665 55.352 56.100 -0.138 0.000 1.270 25 R CB -0.566 29.717 30.300 -0.028 0.000 1.108 25 R HN 0.111 nan 8.270 nan 0.000 0.573 26 Y N 0.859 121.196 120.300 0.061 0.000 2.861 26 Y HA -0.159 4.391 4.550 0.000 0.000 0.344 26 Y C 1.570 177.494 175.900 0.040 0.000 1.272 26 Y CA 0.519 58.606 58.100 -0.021 0.000 1.502 26 Y CB 0.379 38.771 38.460 -0.113 0.000 1.333 26 Y HN 0.431 nan 8.280 nan 0.000 0.634 27 E N 0.966 121.192 120.200 0.042 0.000 2.565 27 E HA 0.002 4.352 4.350 0.000 0.000 0.268 27 E C 1.254 177.928 176.600 0.125 0.000 1.000 27 E CA 1.172 57.672 56.400 0.167 0.000 0.964 27 E CB -0.073 29.632 29.700 0.008 0.000 0.955 27 E HN 0.884 nan 8.360 nan 0.000 0.459 28 G N 2.741 111.624 108.800 0.138 0.000 2.284 28 G HA2 -0.338 3.622 3.960 0.000 0.000 0.247 28 G HA3 -0.338 3.622 3.960 0.000 0.000 0.247 28 G C 0.073 175.026 174.900 0.088 0.000 1.012 28 G CA 0.415 45.571 45.100 0.093 0.000 0.618 28 G HN 0.598 nan 8.290 nan 0.000 0.521 29 Q N 0.720 120.585 119.800 0.107 0.000 2.337 29 Q HA 0.402 4.742 4.340 0.000 0.000 0.270 29 Q C 0.806 176.849 176.000 0.072 0.000 1.002 29 Q CA 0.353 56.209 55.803 0.088 0.000 0.888 29 Q CB 1.640 30.437 28.738 0.097 0.000 1.222 29 Q HN 0.803 nan 8.270 nan 0.000 0.400 30 V N 1.572 121.520 119.914 0.055 0.000 2.352 30 V HA 0.163 4.283 4.120 0.000 0.000 0.253 30 V C 0.511 176.630 176.094 0.041 0.000 1.083 30 V CA -0.464 61.863 62.300 0.046 0.000 0.993 30 V CB -0.771 31.075 31.823 0.037 0.000 1.111 30 V HN 0.461 nan 8.190 nan 0.000 0.490 31 V N 3.919 123.859 119.914 0.042 0.000 3.665 31 V HA 0.681 4.801 4.120 0.000 0.000 0.279 31 V C 0.584 176.698 176.094 0.033 0.000 1.000 31 V CA -0.874 61.448 62.300 0.037 0.000 0.935 31 V CB 0.375 32.221 31.823 0.039 0.000 1.240 31 V HN 0.907 nan 8.190 nan 0.000 0.418 32 R N -1.271 119.249 120.500 0.034 0.000 2.844 32 R HA 0.681 5.021 4.340 0.000 0.000 0.264 32 R C -1.029 175.296 176.300 0.043 0.000 1.077 32 R CA -0.521 55.598 56.100 0.032 0.000 0.953 32 R CB 1.594 31.907 30.300 0.022 0.000 1.272 32 R HN 0.895 nan 8.270 nan 0.000 0.447 33 A N 0.440 123.283 122.820 0.038 0.000 2.492 33 A HA 0.449 4.769 4.320 0.000 0.000 0.254 33 A C 1.076 178.683 177.584 0.038 0.000 1.091 33 A CA 1.084 53.151 52.037 0.050 0.000 0.768 33 A CB -0.551 18.470 19.000 0.035 0.000 1.028 33 A HN 0.945 nan 8.150 nan 0.000 0.498 34 G N 2.571 111.419 108.800 0.081 0.000 2.225 34 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 34 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 34 G C 0.242 175.145 174.900 0.004 0.000 0.988 34 G CA 0.280 45.371 45.100 -0.014 0.000 0.625 34 G HN 0.897 nan 8.290 nan 0.000 0.527 35 N N 1.137 119.870 118.700 0.055 0.000 2.357 35 N HA 0.367 5.107 4.740 0.000 0.000 0.257 35 N C 0.840 176.411 175.510 0.102 0.000 1.250 35 N CA 0.792 53.869 53.050 0.044 0.000 0.862 35 N CB 0.410 38.918 38.487 0.036 0.000 1.066 35 N HN 0.760 nan 8.380 nan 0.000 0.468 36 I N 0.473 121.083 120.570 0.068 0.000 2.347 36 I HA 0.112 4.282 4.170 0.000 0.000 0.294 36 I C 0.684 176.820 176.117 0.031 0.000 1.090 36 I CA -0.444 60.926 61.300 0.117 0.000 1.314 36 I CB 0.265 38.311 38.000 0.077 0.000 1.423 36 I HN 0.473 nan 8.210 nan 0.000 0.503 37 L N 5.918 127.148 121.223 0.011 0.000 2.012 37 L HA -0.007 4.333 4.340 0.000 0.000 0.210 37 L C 0.569 177.349 176.870 -0.150 0.000 1.073 37 L CA 1.058 55.844 54.840 -0.090 0.000 0.748 37 L CB -0.431 41.539 42.059 -0.149 0.000 0.891 37 L HN 0.554 nan 8.230 nan 0.000 0.431 38 V N -0.513 119.326 119.914 -0.125 0.000 2.891 38 V HA 0.387 4.507 4.120 0.000 0.000 0.304 38 V C -0.669 175.404 176.094 -0.034 0.000 1.171 38 V CA -0.907 61.311 62.300 -0.137 0.000 0.943 38 V CB 2.533 34.194 31.823 -0.270 0.000 1.037 38 V HN 0.064 nan 8.190 nan 0.000 0.427 39 R N 3.917 124.409 120.500 -0.013 0.000 2.407 39 R HA 0.737 5.077 4.340 0.000 0.000 0.303 39 R C -0.543 175.796 176.300 0.066 0.000 0.981 39 R CA -0.420 55.702 56.100 0.035 0.000 0.905 39 R CB 1.963 32.277 30.300 0.022 0.000 1.099 39 R HN 0.973 nan 8.270 nan 0.000 0.459 40 Q N 0.559 120.427 119.800 0.113 0.000 2.633 40 Q HA 0.361 4.701 4.340 0.000 0.000 0.289 40 Q C -0.379 175.730 176.000 0.182 0.000 0.940 40 Q CA -0.935 54.953 55.803 0.141 0.000 0.785 40 Q CB 1.134 29.972 28.738 0.165 0.000 1.467 40 Q HN 0.223 nan 8.270 nan 0.000 0.401 41 R N 0.701 121.293 120.500 0.153 0.000 2.070 41 R HA 0.150 4.490 4.340 0.000 0.000 0.227 41 R C 1.318 177.789 176.300 0.285 0.000 1.147 41 R CA 2.148 58.347 56.100 0.165 0.000 0.924 41 R CB -0.866 29.493 30.300 0.098 0.000 0.827 41 R HN 0.683 nan 8.270 nan 0.000 0.431 42 G N -1.630 107.241 108.800 0.117 0.000 3.310 42 G HA2 0.138 4.098 3.960 0.000 0.000 0.176 42 G HA3 0.138 4.098 3.960 0.000 0.000 0.176 42 G C -0.552 173.964 174.900 -0.641 0.000 1.307 42 G CA 0.071 45.087 45.100 -0.139 0.000 0.935 42 G HN 0.235 nan 8.290 nan 0.000 0.628 43 T N 0.036 114.168 114.554 -0.704 0.000 3.213 43 T HA 0.249 4.599 4.350 0.000 0.000 0.240 43 T C 1.485 175.976 174.700 -0.349 0.000 1.033 43 T CA -0.254 61.483 62.100 -0.604 0.000 1.087 43 T CB -0.478 68.028 68.868 -0.603 0.000 1.119 43 T HN 0.362 nan 8.240 nan 0.000 0.571 44 R N 0.625 120.990 120.500 -0.225 0.000 2.193 44 R HA 0.090 4.430 4.340 0.000 0.000 0.229 44 R C -0.595 175.377 176.300 -0.547 0.000 1.110 44 R CA 0.947 56.887 56.100 -0.267 0.000 0.988 44 R CB 0.153 30.418 30.300 -0.059 0.000 0.871 44 R HN 0.429 nan 8.270 nan 0.000 0.458 45 F N 0.020 119.831 119.950 -0.232 0.000 2.573 45 F HA 0.334 4.861 4.527 0.000 0.000 0.316 45 F C -0.536 175.036 175.800 -0.380 0.000 1.148 45 F CA -1.073 56.749 58.000 -0.297 0.000 0.940 45 F CB 1.621 40.485 39.000 -0.227 0.000 1.214 45 F HN -0.378 nan 8.300 nan 0.000 0.448 46 K N 3.910 124.036 120.400 -0.457 0.000 2.130 46 K HA 0.435 4.755 4.320 0.000 0.000 0.268 46 K C -2.771 173.692 176.600 -0.228 0.000 0.983 46 K CA -1.862 54.153 56.287 -0.453 0.000 0.893 46 K CB 1.265 33.266 32.500 -0.833 0.000 1.066 46 K HN 0.220 nan 8.250 nan 0.000 0.450 47 P HA -0.075 nan 4.420 nan 0.000 0.264 47 P C -0.210 177.159 177.300 0.115 0.000 1.183 47 P CA 0.292 63.370 63.100 -0.038 0.000 0.763 47 P CB 0.805 32.472 31.700 -0.056 0.000 0.807 48 G N 3.284 112.146 108.800 0.104 0.000 3.099 48 G HA2 0.307 4.267 3.960 0.000 0.000 0.151 48 G HA3 0.307 4.267 3.960 0.000 0.000 0.151 48 G C -0.685 174.381 174.900 0.277 0.000 1.265 48 G CA -0.794 44.529 45.100 0.372 0.000 0.981 48 G HN 0.378 nan 8.290 nan 0.000 0.601 49 K N 1.544 122.142 120.400 0.329 0.000 2.436 49 K HA 0.098 4.418 4.320 0.000 0.000 0.282 49 K C -0.197 176.432 176.600 0.048 0.000 1.044 49 K CA 0.162 56.488 56.287 0.066 0.000 1.028 49 K CB 0.246 32.724 32.500 -0.037 0.000 0.919 49 K HN 0.434 nan 8.250 nan 0.000 0.474 50 N N -0.329 118.379 118.700 0.013 0.000 2.714 50 N HA -0.173 4.567 4.740 0.000 0.000 0.250 50 N C -0.735 174.755 175.510 -0.034 0.000 1.117 50 N CA 0.848 53.898 53.050 -0.001 0.000 0.719 50 N CB -1.315 37.180 38.487 0.013 0.000 1.081 50 N HN 0.229 nan 8.380 nan 0.000 0.557 51 V N -0.839 119.038 119.914 -0.063 0.000 2.850 51 V HA 0.926 5.046 4.120 0.000 0.000 0.315 51 V C 0.935 176.864 176.094 -0.276 0.000 1.064 51 V CA -0.304 61.894 62.300 -0.169 0.000 0.979 51 V CB 2.241 33.987 31.823 -0.129 0.000 1.039 51 V HN 0.272 nan 8.190 nan 0.000 0.452 52 G N 3.076 111.526 108.800 -0.584 0.000 2.684 52 G HA2 0.601 4.561 3.960 0.000 0.000 0.289 52 G HA3 0.601 4.561 3.960 0.000 0.000 0.289 52 G C -1.045 173.368 174.900 -0.813 0.000 1.416 52 G CA -0.782 43.944 45.100 -0.624 0.000 1.235 52 G HN 0.778 nan 8.290 nan 0.000 0.576 53 M N 2.025 121.447 119.600 -0.296 0.000 2.367 53 M HA 0.858 5.338 4.480 0.000 0.000 0.339 53 M C 0.370 176.712 176.300 0.069 0.000 1.177 53 M CA -0.569 54.684 55.300 -0.078 0.000 1.068 53 M CB 2.001 34.621 32.600 0.033 0.000 1.602 53 M HN 0.503 nan 8.290 nan 0.000 0.457 54 G N 0.949 109.843 108.800 0.157 0.000 2.597 54 G HA2 0.460 4.420 3.960 0.000 0.000 0.317 54 G HA3 0.460 4.420 3.960 0.000 0.000 0.317 54 G C 0.110 175.015 174.900 0.009 0.000 1.230 54 G CA -1.103 44.071 45.100 0.123 0.000 0.996 54 G HN 0.961 nan 8.290 nan 0.000 0.490 55 R N -0.404 120.074 120.500 -0.037 0.000 2.489 55 R HA -0.269 4.071 4.340 0.000 0.000 0.239 55 R C 0.905 177.023 176.300 -0.303 0.000 0.966 55 R CA 2.366 58.386 56.100 -0.133 0.000 0.898 55 R CB -0.246 30.000 30.300 -0.090 0.000 0.879 55 R HN 0.682 nan 8.270 nan 0.000 0.461 56 D N -1.290 118.963 120.400 -0.245 0.000 2.755 56 D HA 0.038 4.678 4.640 0.000 0.000 0.257 56 D C -0.350 175.825 176.300 -0.208 0.000 1.291 56 D CA -0.565 53.231 54.000 -0.339 0.000 0.836 56 D CB -0.316 40.403 40.800 -0.136 0.000 1.059 56 D HN 0.180 nan 8.370 nan 0.000 0.486 57 F N -0.822 119.140 119.950 0.020 0.000 3.069 57 F HA -0.228 4.299 4.527 0.000 0.000 0.285 57 F C 0.371 176.180 175.800 0.016 0.000 0.827 57 F CA 0.507 58.513 58.000 0.010 0.000 1.108 57 F CB -2.923 36.080 39.000 0.005 0.000 1.252 57 F HN 0.033 nan 8.300 nan 0.000 0.483 58 T N 3.096 117.741 114.554 0.153 0.000 3.185 58 T HA 0.488 4.838 4.350 0.000 0.000 0.287 58 T C 0.728 175.526 174.700 0.163 0.000 1.051 58 T CA -0.351 61.830 62.100 0.136 0.000 1.051 58 T CB -0.253 68.680 68.868 0.109 0.000 1.034 58 T HN 0.088 nan 8.240 nan 0.000 0.685 59 L N 4.510 125.773 121.223 0.067 0.000 2.461 59 L HA 0.475 4.815 4.340 0.000 0.000 0.272 59 L C 0.271 177.154 176.870 0.022 0.000 1.197 59 L CA -0.161 54.638 54.840 -0.067 0.000 0.836 59 L CB 0.027 42.011 42.059 -0.124 0.000 1.105 59 L HN 0.560 nan 8.230 nan 0.000 0.477 60 F N -0.142 119.787 119.950 -0.037 0.000 2.980 60 F HA 0.921 5.448 4.527 0.000 0.000 0.335 60 F C -0.550 175.229 175.800 -0.035 0.000 1.210 60 F CA -1.506 56.470 58.000 -0.040 0.000 0.986 60 F CB 0.894 39.879 39.000 -0.026 0.000 1.469 60 F HN 0.383 nan 8.300 nan 0.000 0.519 61 A N 0.595 123.609 122.820 0.323 0.000 2.305 61 A HA 0.727 5.047 4.320 0.000 0.000 0.322 61 A C -0.423 177.320 177.584 0.266 0.000 1.187 61 A CA -0.547 51.591 52.037 0.168 0.000 0.825 61 A CB 0.934 20.000 19.000 0.110 0.000 1.164 61 A HN 0.895 nan 8.150 nan 0.000 0.498 62 L N 2.038 123.337 121.223 0.127 0.000 2.638 62 L HA 0.231 4.571 4.340 0.000 0.000 0.232 62 L C 0.124 177.045 176.870 0.087 0.000 1.099 62 L CA 0.375 55.296 54.840 0.134 0.000 0.883 62 L CB 0.637 42.735 42.059 0.064 0.000 1.136 62 L HN 0.708 nan 8.230 nan 0.000 0.492 63 V N -6.062 113.892 119.914 0.066 0.000 3.206 63 V HA 0.457 4.577 4.120 0.000 0.000 0.305 63 V C -1.331 174.790 176.094 0.044 0.000 1.257 63 V CA -1.040 61.288 62.300 0.047 0.000 1.057 63 V CB 1.858 33.702 31.823 0.034 0.000 1.075 63 V HN -0.097 nan 8.190 nan 0.000 0.443 64 D N 2.226 122.647 120.400 0.035 0.000 2.688 64 D HA 0.545 5.185 4.640 0.000 0.000 0.228 64 D C 0.617 176.935 176.300 0.031 0.000 1.116 64 D CA 0.911 54.931 54.000 0.032 0.000 1.023 64 D CB 0.455 41.270 40.800 0.026 0.000 1.100 64 D HN 0.995 nan 8.370 nan 0.000 0.487 65 G N -0.719 108.103 108.800 0.035 0.000 2.857 65 G HA2 0.594 4.554 3.960 0.000 0.000 0.217 65 G HA3 0.594 4.554 3.960 0.000 0.000 0.217 65 G C -0.663 174.263 174.900 0.042 0.000 1.357 65 G CA -0.457 44.665 45.100 0.036 0.000 1.033 65 G HN 0.180 nan 8.290 nan 0.000 0.571 66 V N -0.349 119.595 119.914 0.050 0.000 2.680 66 V HA 0.410 4.530 4.120 0.000 0.000 0.309 66 V C 0.153 176.296 176.094 0.080 0.000 1.052 66 V CA -0.723 61.614 62.300 0.062 0.000 0.908 66 V CB 1.794 33.654 31.823 0.060 0.000 1.001 66 V HN 0.478 nan 8.190 nan 0.000 0.431 67 V N 3.797 123.769 119.914 0.096 0.000 2.843 67 V HA 0.313 4.433 4.120 0.000 0.000 0.305 67 V C 0.133 176.341 176.094 0.190 0.000 1.065 67 V CA 0.211 62.589 62.300 0.131 0.000 1.116 67 V CB 1.055 32.986 31.823 0.179 0.000 0.968 67 V HN 1.132 nan 8.190 nan 0.000 0.487 68 E N 3.370 123.704 120.200 0.223 0.000 2.343 68 E HA 0.453 4.803 4.350 0.000 0.000 0.288 68 E C -1.821 174.962 176.600 0.305 0.000 0.907 68 E CA -0.713 55.858 56.400 0.285 0.000 0.792 68 E CB 1.001 30.830 29.700 0.216 0.000 1.275 68 E HN 0.252 nan 8.360 nan 0.000 0.402 69 F N 1.762 121.753 119.950 0.069 0.000 2.399 69 F HA 0.436 4.963 4.527 0.000 0.000 0.334 69 F C 0.503 176.353 175.800 0.084 0.000 1.097 69 F CA -0.432 57.601 58.000 0.056 0.000 1.076 69 F CB 1.927 40.992 39.000 0.109 0.000 1.162 69 F HN 0.519 nan 8.300 nan 0.000 0.495 70 Q N 1.759 121.677 119.800 0.197 0.000 2.375 70 Q HA 0.280 4.620 4.340 0.000 0.000 0.271 70 Q C -1.940 174.193 176.000 0.221 0.000 1.074 70 Q CA -0.796 55.135 55.803 0.213 0.000 0.808 70 Q CB 2.298 31.202 28.738 0.277 0.000 1.327 70 Q HN 0.670 nan 8.270 nan 0.000 0.441 71 D N 2.338 122.846 120.400 0.180 0.000 2.464 71 D HA 0.177 4.817 4.640 0.000 0.000 0.243 71 D C -0.257 176.113 176.300 0.117 0.000 1.104 71 D CA -0.324 53.766 54.000 0.150 0.000 0.883 71 D CB 0.648 41.513 40.800 0.109 0.000 1.050 71 D HN 0.345 nan 8.370 nan 0.000 0.524 72 R N 3.255 123.841 120.500 0.143 0.000 3.385 72 R HA 0.267 4.607 4.340 0.000 0.000 0.236 72 R C 1.336 177.677 176.300 0.067 0.000 1.663 72 R CA 0.339 56.482 56.100 0.073 0.000 1.444 72 R CB -0.633 29.680 30.300 0.021 0.000 1.218 72 R HN 0.697 nan 8.270 nan 0.000 0.575 73 G N 2.158 110.992 108.800 0.057 0.000 2.634 73 G HA2 -0.407 3.553 3.960 0.000 0.000 0.309 73 G HA3 -0.407 3.553 3.960 0.000 0.000 0.309 73 G C 0.180 175.095 174.900 0.025 0.000 1.265 73 G CA 0.079 45.198 45.100 0.033 0.000 0.998 73 G HN 0.527 nan 8.290 nan 0.000 0.551 74 R N 0.701 121.210 120.500 0.015 0.000 4.902 74 R HA 0.397 4.737 4.340 0.000 0.000 0.201 74 R C 0.972 177.283 176.300 0.019 0.000 2.020 74 R CA 0.195 56.298 56.100 0.006 0.000 1.674 74 R CB -0.371 29.928 30.300 -0.001 0.000 1.349 74 R HN 0.396 nan 8.270 nan 0.000 0.813 75 L N -1.578 119.674 121.223 0.047 0.000 3.467 75 L HA 0.268 4.608 4.340 0.000 0.000 0.315 75 L C 0.127 177.109 176.870 0.185 0.000 1.184 75 L CA 0.309 55.202 54.840 0.089 0.000 1.124 75 L CB 0.916 43.021 42.059 0.077 0.000 1.585 75 L HN 0.529 nan 8.230 nan 0.000 0.617 76 G N 1.256 110.135 108.800 0.130 0.000 2.355 76 G HA2 0.004 3.964 3.960 0.000 0.000 0.619 76 G HA3 0.004 3.964 3.960 0.000 0.000 0.619 76 G C -1.303 173.626 174.900 0.048 0.000 1.337 76 G CA -0.975 44.146 45.100 0.034 0.000 0.993 76 G HN 0.106 nan 8.290 nan 0.000 0.599 77 R N 0.207 120.542 120.500 -0.274 0.000 2.371 77 R HA 0.500 4.840 4.340 0.000 0.000 0.312 77 R C -1.372 174.784 176.300 -0.240 0.000 0.980 77 R CA -0.573 55.421 56.100 -0.176 0.000 0.867 77 R CB 1.284 31.302 30.300 -0.470 0.000 1.163 77 R HN 0.441 nan 8.270 nan 0.000 0.492 78 Y N 0.986 121.237 120.300 -0.080 0.000 2.360 78 Y HA 0.359 4.909 4.550 0.000 0.000 0.337 78 Y C 0.366 175.986 175.900 -0.467 0.000 1.039 78 Y CA -1.108 56.853 58.100 -0.232 0.000 1.109 78 Y CB 1.694 39.982 38.460 -0.288 0.000 1.201 78 Y HN 0.156 nan 8.280 nan 0.000 0.458 79 V N 4.969 124.623 119.914 -0.434 0.000 2.328 79 V HA 0.283 4.403 4.120 0.000 0.000 0.278 79 V C -0.147 175.687 176.094 -0.434 0.000 1.021 79 V CA -0.744 61.128 62.300 -0.713 0.000 0.838 79 V CB -0.015 31.214 31.823 -0.990 0.000 0.999 79 V HN 0.761 nan 8.190 nan 0.000 0.447 80 H N 3.235 122.243 119.070 -0.102 0.000 2.570 80 H HA 0.696 5.252 4.556 0.000 0.000 0.342 80 H C -0.697 174.609 175.328 -0.037 0.000 1.245 80 H CA -0.824 55.200 56.048 -0.040 0.000 1.318 80 H CB 2.256 32.021 29.762 0.005 0.000 1.694 80 H HN 0.356 nan 8.280 nan 0.000 0.592 81 V N 2.317 122.309 119.914 0.129 0.000 2.439 81 V HA 0.198 4.318 4.120 0.000 0.000 0.277 81 V C -0.029 176.100 176.094 0.058 0.000 1.008 81 V CA -0.894 61.449 62.300 0.070 0.000 0.846 81 V CB 0.781 32.626 31.823 0.037 0.000 1.031 81 V HN 0.653 nan 8.190 nan 0.000 0.441 82 R N 4.573 125.109 120.500 0.060 0.000 2.248 82 R HA 0.447 4.787 4.340 0.000 0.000 0.337 82 R C -2.502 173.816 176.300 0.031 0.000 1.106 82 R CA -1.477 54.644 56.100 0.034 0.000 0.959 82 R CB 0.450 30.771 30.300 0.035 0.000 1.075 82 R HN 0.375 nan 8.270 nan 0.000 0.480 83 P HA -0.143 nan 4.420 nan 0.000 0.271 83 P C -0.342 176.970 177.300 0.020 0.000 1.212 83 P CA -0.068 63.045 63.100 0.021 0.000 0.788 83 P CB 0.433 32.142 31.700 0.015 0.000 0.865 84 L N -0.491 120.744 121.223 0.020 0.000 2.456 84 L HA 0.762 5.102 4.340 0.000 0.000 0.257 84 L C 0.539 177.417 176.870 0.014 0.000 1.162 84 L CA -0.378 54.473 54.840 0.019 0.000 0.808 84 L CB -0.696 41.375 42.059 0.019 0.000 1.136 84 L HN 0.619 nan 8.230 nan 0.000 0.466 85 A N 0.000 122.828 122.820 0.014 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.043 52.037 0.011 0.000 0.836 85 A CB 0.000 19.006 19.000 0.009 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486