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 3le3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEVTIEIKN KTGLHARPAA LFVQTASKFS SQIWVEKDNK KVNAKSIMGI DATA SEQUENCE MSLGVSQGNV VKLSAEGDDE EEAIKALVDL IESKFGEE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 K N 3.024 123.445 120.400 0.035 0.000 2.378 2 K HA 0.840 5.158 4.320 -0.003 0.000 0.252 2 K C -1.583 175.033 176.600 0.026 0.000 0.931 2 K CA -0.228 56.069 56.287 0.016 0.000 0.794 2 K CB 1.525 34.022 32.500 -0.005 0.000 1.181 2 K HN 0.723 nan 8.250 nan 0.000 0.425 3 E N 1.631 121.841 120.200 0.016 0.000 2.416 3 E HA 0.723 5.071 4.350 -0.003 0.000 0.273 3 E C -1.557 175.053 176.600 0.016 0.000 0.935 3 E CA -1.222 55.193 56.400 0.025 0.000 0.784 3 E CB 2.315 32.029 29.700 0.023 0.000 1.301 3 E HN 0.238 nan 8.360 nan 0.000 0.454 4 V N 0.687 120.616 119.914 0.026 0.000 2.969 4 V HA 0.445 4.563 4.120 -0.003 0.000 0.304 4 V C -1.518 174.595 176.094 0.032 0.000 1.192 4 V CA -0.268 62.044 62.300 0.021 0.000 0.962 4 V CB 2.557 34.388 31.823 0.014 0.000 1.045 4 V HN 0.908 nan 8.190 nan 0.000 0.428 5 T N 7.251 121.820 114.554 0.025 0.000 2.795 5 T HA 0.715 5.063 4.350 -0.003 0.000 0.282 5 T C -0.589 174.128 174.700 0.029 0.000 0.980 5 T CA -0.072 62.045 62.100 0.028 0.000 1.012 5 T CB 0.965 69.845 68.868 0.020 0.000 0.936 5 T HN 0.698 nan 8.240 nan 0.000 0.457 6 I N 1.937 122.530 120.570 0.038 0.000 2.775 6 I HA 0.373 4.541 4.170 -0.003 0.000 0.295 6 I C -0.813 175.330 176.117 0.044 0.000 1.287 6 I CA -0.795 60.528 61.300 0.039 0.000 1.029 6 I CB 2.224 40.252 38.000 0.047 0.000 1.282 6 I HN 0.576 nan 8.210 nan 0.000 0.426 7 E N 7.183 127.406 120.200 0.038 0.000 2.313 7 E HA 0.293 4.641 4.350 -0.003 0.000 0.276 7 E C -1.088 175.548 176.600 0.061 0.000 1.031 7 E CA -0.660 55.765 56.400 0.042 0.000 0.857 7 E CB 0.973 30.693 29.700 0.033 0.000 1.040 7 E HN 0.396 nan 8.360 nan 0.000 0.408 8 I N 5.595 126.208 120.570 0.071 0.000 2.291 8 I HA 0.090 4.258 4.170 -0.003 0.000 0.292 8 I C 0.694 176.871 176.117 0.100 0.000 1.064 8 I CA 0.157 61.524 61.300 0.113 0.000 1.269 8 I CB 0.819 38.880 38.000 0.101 0.000 1.418 8 I HN 0.660 nan 8.210 nan 0.000 0.485 9 K N 4.101 124.568 120.400 0.112 0.000 2.353 9 K HA 0.084 4.402 4.320 -0.003 0.000 0.195 9 K C 0.614 177.270 176.600 0.094 0.000 1.031 9 K CA -0.102 56.235 56.287 0.084 0.000 1.079 9 K CB 0.313 32.850 32.500 0.062 0.000 0.857 9 K HN 0.641 nan 8.250 nan 0.000 0.535 10 N N 0.980 119.764 118.700 0.140 0.000 2.467 10 N HA -0.071 4.668 4.740 -0.003 0.000 0.262 10 N C 0.824 176.380 175.510 0.077 0.000 1.234 10 N CA -0.087 53.040 53.050 0.129 0.000 0.952 10 N CB 1.498 40.111 38.487 0.210 0.000 1.158 10 N HN -0.312 nan 8.380 nan 0.000 0.463 11 K N 0.672 121.107 120.400 0.058 0.000 2.059 11 K HA -0.177 4.141 4.320 -0.003 0.000 0.212 11 K C 1.780 178.395 176.600 0.025 0.000 1.050 11 K CA 2.403 58.711 56.287 0.034 0.000 0.927 11 K CB -1.510 31.006 32.500 0.026 0.000 0.714 11 K HN 0.899 nan 8.250 nan 0.000 0.447 12 T N -3.577 110.991 114.554 0.023 0.000 3.086 12 T HA 0.402 4.750 4.350 -0.003 0.000 0.250 12 T C 1.364 176.116 174.700 0.087 0.000 1.074 12 T CA 0.677 62.793 62.100 0.027 0.000 0.988 12 T CB -0.464 68.413 68.868 0.016 0.000 0.988 12 T HN 0.920 nan 8.240 nan 0.000 0.530 13 G N 2.366 111.198 108.800 0.052 0.000 2.566 13 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.280 13 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.280 13 G C -0.089 174.751 174.900 -0.101 0.000 1.225 13 G CA -0.051 45.071 45.100 0.036 0.000 0.966 13 G HN 0.627 nan 8.290 nan 0.000 0.560 14 L N 1.970 123.065 121.223 -0.215 0.000 2.480 14 L HA 0.438 4.777 4.340 -0.003 0.000 0.243 14 L C 0.427 176.917 176.870 -0.633 0.000 1.315 14 L CA -0.120 54.453 54.840 -0.446 0.000 1.231 14 L CB -0.733 41.024 42.059 -0.503 0.000 1.444 14 L HN 0.500 nan 8.230 nan 0.000 0.409 15 H N -0.406 118.548 119.070 -0.192 0.000 2.977 15 H HA 0.757 5.312 4.556 -0.002 0.000 0.350 15 H C 0.507 175.757 175.328 -0.130 0.000 1.238 15 H CA 0.124 56.093 56.048 -0.132 0.000 1.124 15 H CB 1.502 31.209 29.762 -0.092 0.000 1.866 15 H HN 0.335 nan 8.280 nan 0.000 0.550 16 A N 0.536 123.387 122.820 0.051 0.000 5.585 16 A HA -0.354 3.964 4.320 -0.003 0.000 0.295 16 A C 1.870 179.432 177.584 -0.037 0.000 1.985 16 A CA 1.667 53.706 52.037 0.003 0.000 0.716 16 A CB -1.330 17.672 19.000 0.003 0.000 1.237 16 A HN 0.906 nan 8.150 nan 0.000 0.371 17 R N 0.497 120.977 120.500 -0.034 0.000 2.081 17 R HA -0.072 4.266 4.340 -0.003 0.000 0.235 17 R C -0.683 175.569 176.300 -0.080 0.000 1.131 17 R CA 1.869 57.951 56.100 -0.029 0.000 0.960 17 R CB -1.146 29.155 30.300 0.002 0.000 0.856 17 R HN 0.579 nan 8.270 nan 0.000 0.436 18 P HA -0.124 nan 4.420 nan 0.000 0.216 18 P C 0.771 177.777 177.300 -0.490 0.000 1.150 18 P CA 1.962 64.719 63.100 -0.572 0.000 0.837 18 P CB -0.072 31.106 31.700 -0.870 0.000 0.786 19 A N -0.086 122.557 122.820 -0.295 0.000 1.902 19 A HA -0.108 4.210 4.320 -0.003 0.000 0.217 19 A C 2.322 179.898 177.584 -0.012 0.000 1.181 19 A CA 2.092 54.022 52.037 -0.179 0.000 0.623 19 A CB -1.561 17.328 19.000 -0.184 0.000 0.818 19 A HN 0.198 nan 8.150 nan 0.000 0.443 20 A N -0.059 122.755 122.820 -0.010 0.000 1.877 20 A HA -0.039 4.279 4.320 -0.003 0.000 0.216 20 A C 2.153 179.788 177.584 0.085 0.000 1.186 20 A CA 1.493 53.552 52.037 0.037 0.000 0.620 20 A CB -0.677 18.335 19.000 0.020 0.000 0.822 20 A HN 0.480 nan 8.150 nan 0.000 0.443 21 L N -2.083 119.203 121.223 0.105 0.000 2.079 21 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 21 L C 2.491 179.511 176.870 0.251 0.000 1.081 21 L CA 1.696 56.645 54.840 0.182 0.000 0.752 21 L CB -0.662 41.561 42.059 0.274 0.000 0.896 21 L HN 0.495 nan 8.230 nan 0.000 0.433 22 F N 0.458 120.507 119.950 0.166 0.000 2.075 22 F HA -0.224 4.301 4.527 -0.004 0.000 0.297 22 F C 2.319 178.182 175.800 0.104 0.000 1.113 22 F CA 1.750 59.871 58.000 0.201 0.000 1.218 22 F CB -0.168 38.921 39.000 0.150 0.000 0.984 22 F HN -0.275 nan 8.300 nan 0.000 0.472 23 V N 0.414 120.497 119.914 0.283 0.000 2.427 23 V HA -0.264 3.854 4.120 -0.003 0.000 0.248 23 V C 2.387 178.505 176.094 0.040 0.000 1.051 23 V CA 1.775 64.165 62.300 0.150 0.000 1.048 23 V CB -0.708 31.200 31.823 0.143 0.000 0.666 23 V HN 0.377 nan 8.190 nan 0.000 0.456 24 Q N -0.230 119.598 119.800 0.046 0.000 2.124 24 Q HA -0.167 4.171 4.340 -0.003 0.000 0.202 24 Q C 2.373 178.367 176.000 -0.010 0.000 0.977 24 Q CA 2.129 57.941 55.803 0.014 0.000 0.850 24 Q CB -0.739 28.014 28.738 0.024 0.000 0.901 24 Q HN 0.621 nan 8.270 nan 0.000 0.429 25 T N 1.241 115.792 114.554 -0.005 0.000 2.777 25 T HA -0.064 4.284 4.350 -0.003 0.000 0.266 25 T C 1.859 176.587 174.700 0.046 0.000 1.040 25 T CA 1.302 63.404 62.100 0.003 0.000 1.141 25 T CB -0.211 68.657 68.868 0.000 0.000 0.868 25 T HN 0.402 nan 8.240 nan 0.000 0.444 26 A N 1.888 124.666 122.820 -0.070 0.000 1.972 26 A HA -0.100 4.218 4.320 -0.003 0.000 0.219 26 A C 2.483 180.110 177.584 0.072 0.000 1.169 26 A CA 2.013 54.032 52.037 -0.029 0.000 0.635 26 A CB -0.783 18.107 19.000 -0.183 0.000 0.810 26 A HN 0.599 nan 8.150 nan 0.000 0.446 27 S N -0.407 115.294 115.700 0.003 0.000 2.555 27 S HA -0.028 4.441 4.470 -0.003 0.000 0.230 27 S C 1.402 175.956 174.600 -0.077 0.000 0.978 27 S CA 0.994 59.180 58.200 -0.024 0.000 0.934 27 S CB -0.299 62.882 63.200 -0.032 0.000 0.766 27 S HN 0.609 nan 8.310 nan 0.000 0.533 28 K N 0.127 120.428 120.400 -0.165 0.000 2.486 28 K HA 0.188 4.506 4.320 -0.003 0.000 0.194 28 K C -0.736 175.490 176.600 -0.623 0.000 1.033 28 K CA 0.346 56.369 56.287 -0.440 0.000 1.004 28 K CB -0.046 32.067 32.500 -0.645 0.000 0.798 28 K HN 0.423 nan 8.250 nan 0.000 0.495 29 F N -0.531 119.378 119.950 -0.067 0.000 2.522 29 F HA 0.090 4.617 4.527 -0.000 0.000 0.324 29 F C 1.502 177.263 175.800 -0.064 0.000 1.077 29 F CA -0.975 56.987 58.000 -0.063 0.000 0.944 29 F CB 1.720 40.678 39.000 -0.070 0.000 1.175 29 F HN -0.174 nan 8.300 nan 0.000 0.468 30 S N -0.602 115.176 115.700 0.129 0.000 2.436 30 S HA -0.025 4.443 4.470 -0.003 0.000 0.228 30 S C 0.783 175.400 174.600 0.028 0.000 1.014 30 S CA 0.157 58.387 58.200 0.049 0.000 0.950 30 S CB -0.431 62.790 63.200 0.035 0.000 0.784 30 S HN 0.451 nan 8.310 nan 0.000 0.504 31 S N 2.193 117.920 115.700 0.044 0.000 2.559 31 S HA 0.134 4.603 4.470 -0.003 0.000 0.282 31 S C 0.037 174.578 174.600 -0.097 0.000 1.336 31 S CA -0.326 57.866 58.200 -0.013 0.000 1.037 31 S CB 0.526 63.713 63.200 -0.022 0.000 0.853 31 S HN 0.538 nan 8.310 nan 0.000 0.523 32 Q N 1.412 121.108 119.800 -0.173 0.000 2.304 32 Q HA 0.463 4.801 4.340 -0.003 0.000 0.260 32 Q C -0.103 175.499 176.000 -0.664 0.000 0.965 32 Q CA -0.052 55.474 55.803 -0.462 0.000 0.898 32 Q CB 0.620 29.028 28.738 -0.550 0.000 1.196 32 Q HN 0.571 nan 8.270 nan 0.000 0.402 33 I N 1.405 121.542 120.570 -0.721 0.000 2.533 33 I HA 0.567 4.735 4.170 -0.003 0.000 0.290 33 I C -0.363 175.488 176.117 -0.444 0.000 1.056 33 I CA -0.815 60.232 61.300 -0.421 0.000 1.057 33 I CB 1.667 39.556 38.000 -0.185 0.000 1.240 33 I HN 0.502 nan 8.210 nan 0.000 0.423 34 W N 4.636 125.963 121.300 0.045 0.000 2.799 34 W HA 0.704 5.363 4.660 -0.002 0.000 0.349 34 W C -1.076 175.493 176.519 0.082 0.000 1.100 34 W CA -0.834 56.546 57.345 0.058 0.000 1.174 34 W CB 2.154 31.636 29.460 0.036 0.000 1.427 34 W HN 0.041 nan 8.180 nan 0.000 0.547 35 V N 1.446 121.546 119.914 0.311 0.000 2.531 35 V HA 0.315 4.433 4.120 -0.003 0.000 0.301 35 V C -0.481 175.699 176.094 0.143 0.000 1.034 35 V CA -0.909 61.515 62.300 0.207 0.000 0.865 35 V CB 1.958 33.875 31.823 0.157 0.000 0.995 35 V HN 0.453 nan 8.190 nan 0.000 0.424 36 E N 3.194 123.454 120.200 0.101 0.000 2.212 36 E HA 0.676 5.024 4.350 -0.003 0.000 0.268 36 E C -0.959 175.661 176.600 0.033 0.000 0.902 36 E CA -0.886 55.550 56.400 0.059 0.000 0.779 36 E CB 2.870 32.595 29.700 0.042 0.000 1.172 36 E HN 0.502 nan 8.360 nan 0.000 0.409 37 K N 2.478 122.891 120.400 0.021 0.000 2.565 37 K HA 0.093 4.411 4.320 -0.003 0.000 0.251 37 K C -1.488 175.117 176.600 0.008 0.000 0.956 37 K CA -0.507 55.786 56.287 0.011 0.000 0.809 37 K CB 1.118 33.619 32.500 0.001 0.000 1.267 37 K HN 0.486 nan 8.250 nan 0.000 0.438 38 D N 2.418 122.822 120.400 0.007 0.000 2.735 38 D HA -0.262 4.376 4.640 -0.003 0.000 0.235 38 D C 0.384 176.687 176.300 0.004 0.000 1.175 38 D CA 1.918 55.921 54.000 0.005 0.000 0.683 38 D CB -1.603 39.200 40.800 0.005 0.000 1.008 38 D HN 1.066 nan 8.370 nan 0.000 0.416 39 N N -1.214 117.488 118.700 0.002 0.000 2.828 39 N HA -0.325 4.413 4.740 -0.003 0.000 0.248 39 N C 0.202 175.715 175.510 0.004 0.000 1.044 39 N CA 2.005 55.055 53.050 -0.000 0.000 0.851 39 N CB -1.484 37.002 38.487 -0.002 0.000 1.136 39 N HN 0.554 nan 8.380 nan 0.000 0.572 40 K N -0.241 120.165 120.400 0.010 0.000 2.221 40 K HA 0.571 4.889 4.320 -0.003 0.000 0.258 40 K C -0.469 176.149 176.600 0.031 0.000 0.944 40 K CA -0.639 55.659 56.287 0.018 0.000 0.823 40 K CB 1.902 34.412 32.500 0.016 0.000 1.113 40 K HN 0.386 nan 8.250 nan 0.000 0.431 41 K N 2.656 123.084 120.400 0.047 0.000 2.471 41 K HA 0.374 4.692 4.320 -0.003 0.000 0.252 41 K C -1.057 175.620 176.600 0.129 0.000 0.938 41 K CA -0.638 55.701 56.287 0.086 0.000 0.796 41 K CB 1.636 34.173 32.500 0.061 0.000 1.161 41 K HN 0.508 nan 8.250 nan 0.000 0.425 42 V N 0.221 120.231 119.914 0.159 0.000 3.141 42 V HA 0.543 4.661 4.120 -0.003 0.000 0.312 42 V C -0.692 175.505 176.094 0.171 0.000 1.157 42 V CA -1.195 61.192 62.300 0.145 0.000 1.041 42 V CB 1.711 33.580 31.823 0.076 0.000 1.071 42 V HN 0.822 nan 8.190 nan 0.000 0.441 43 N N 1.394 120.146 118.700 0.087 0.000 2.452 43 N HA 0.345 5.083 4.740 -0.003 0.000 0.266 43 N C 0.997 176.521 175.510 0.023 0.000 1.175 43 N CA 0.532 53.568 53.050 -0.023 0.000 0.945 43 N CB 1.549 40.005 38.487 -0.050 0.000 1.063 43 N HN 1.050 nan 8.380 nan 0.000 0.472 44 A N 4.598 127.433 122.820 0.025 0.000 2.070 44 A HA -0.109 4.209 4.320 -0.003 0.000 0.220 44 A C 1.600 179.266 177.584 0.137 0.000 1.159 44 A CA 1.245 53.389 52.037 0.178 0.000 0.656 44 A CB -0.148 18.946 19.000 0.155 0.000 0.800 44 A HN 0.792 nan 8.150 nan 0.000 0.453 45 K N -0.130 120.282 120.400 0.020 0.000 2.444 45 K HA 0.095 4.413 4.320 -0.003 0.000 0.193 45 K C 0.357 176.973 176.600 0.027 0.000 1.024 45 K CA 0.355 56.649 56.287 0.012 0.000 1.077 45 K CB 0.213 32.692 32.500 -0.035 0.000 0.833 45 K HN 0.282 nan 8.250 nan 0.000 0.517 46 S N 1.088 116.810 115.700 0.037 0.000 2.448 46 S HA 0.180 4.648 4.470 -0.003 0.000 0.320 46 S C 0.821 175.441 174.600 0.033 0.000 1.071 46 S CA -0.667 57.549 58.200 0.026 0.000 1.113 46 S CB 0.665 63.874 63.200 0.015 0.000 0.972 46 S HN 0.176 nan 8.310 nan 0.000 0.465 47 I N 6.269 126.855 120.570 0.025 0.000 2.286 47 I HA -0.130 4.038 4.170 -0.003 0.000 0.248 47 I C 2.032 178.147 176.117 -0.004 0.000 1.115 47 I CA 1.820 63.127 61.300 0.012 0.000 1.392 47 I CB -0.192 37.815 38.000 0.010 0.000 1.065 47 I HN 0.805 nan 8.210 nan 0.000 0.418 48 M N -0.450 119.151 119.600 0.002 0.000 2.159 48 M HA -0.103 4.375 4.480 -0.003 0.000 0.263 48 M C 2.257 178.555 176.300 -0.002 0.000 1.063 48 M CA 1.721 57.022 55.300 0.001 0.000 1.110 48 M CB -1.061 31.542 32.600 0.006 0.000 1.374 48 M HN 0.427 nan 8.290 nan 0.000 0.411 49 G N 0.894 109.696 108.800 0.005 0.000 2.421 49 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.216 49 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.216 49 G C 1.401 176.292 174.900 -0.016 0.000 1.171 49 G CA 0.479 45.584 45.100 0.008 0.000 0.775 49 G HN 0.257 nan 8.290 nan 0.000 0.543 50 I N 1.035 121.585 120.570 -0.034 0.000 2.208 50 I HA -0.123 4.045 4.170 -0.003 0.000 0.245 50 I C 2.868 178.897 176.117 -0.146 0.000 1.097 50 I CA 1.038 62.272 61.300 -0.109 0.000 1.363 50 I CB -0.834 37.083 38.000 -0.138 0.000 1.051 50 I HN 0.169 nan 8.210 nan 0.000 0.413 51 M N 0.566 120.105 119.600 -0.103 0.000 2.117 51 M HA -0.160 4.318 4.480 -0.003 0.000 0.262 51 M C 2.548 178.828 176.300 -0.033 0.000 1.065 51 M CA 1.952 57.204 55.300 -0.080 0.000 1.114 51 M CB -1.370 31.217 32.600 -0.022 0.000 1.361 51 M HN 0.406 nan 8.290 nan 0.000 0.408 52 S N 0.214 115.902 115.700 -0.021 0.000 2.442 52 S HA -0.111 4.357 4.470 -0.003 0.000 0.236 52 S C 1.844 176.440 174.600 -0.006 0.000 1.007 52 S CA 0.705 58.904 58.200 -0.002 0.000 0.965 52 S CB -0.570 62.632 63.200 0.004 0.000 0.773 52 S HN 0.333 nan 8.310 nan 0.000 0.504 53 L N 2.009 123.214 121.223 -0.031 0.000 2.217 53 L HA 0.311 4.650 4.340 -0.003 0.000 0.211 53 L C 1.630 178.487 176.870 -0.021 0.000 1.107 53 L CA 1.179 56.000 54.840 -0.032 0.000 0.783 53 L CB -1.316 40.706 42.059 -0.062 0.000 0.919 53 L HN 0.615 nan 8.230 nan 0.000 0.442 54 G N 0.209 109.001 108.800 -0.013 0.000 2.359 54 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.298 54 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.298 54 G C 0.011 174.947 174.900 0.060 0.000 1.030 54 G CA 0.297 45.435 45.100 0.064 0.000 1.149 54 G HN 0.162 nan 8.290 nan 0.000 0.512 55 V N 1.100 121.007 119.914 -0.010 0.000 2.389 55 V HA 0.502 4.620 4.120 -0.003 0.000 0.264 55 V C 0.854 176.994 176.094 0.077 0.000 1.049 55 V CA 0.093 62.382 62.300 -0.018 0.000 0.932 55 V CB 1.228 32.977 31.823 -0.124 0.000 1.011 55 V HN 0.536 nan 8.190 nan 0.000 0.475 56 S N 3.246 118.991 115.700 0.076 0.000 2.722 56 S HA 0.394 4.862 4.470 -0.003 0.000 0.292 56 S C -0.117 174.511 174.600 0.047 0.000 1.135 56 S CA -0.624 57.622 58.200 0.077 0.000 1.003 56 S CB 1.280 64.506 63.200 0.042 0.000 1.067 56 S HN 0.818 nan 8.310 nan 0.000 0.546 57 Q N -0.041 119.784 119.800 0.043 0.000 2.283 57 Q HA 0.289 4.627 4.340 -0.003 0.000 0.301 57 Q C 1.091 177.110 176.000 0.032 0.000 1.063 57 Q CA 1.162 56.989 55.803 0.040 0.000 0.952 57 Q CB -0.172 28.587 28.738 0.034 0.000 1.166 57 Q HN 1.052 nan 8.270 nan 0.000 0.381 58 G N 3.196 112.018 108.800 0.036 0.000 2.217 58 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.246 58 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.246 58 G C -0.050 174.866 174.900 0.025 0.000 0.990 58 G CA 0.068 45.185 45.100 0.029 0.000 0.627 58 G HN 0.655 nan 8.290 nan 0.000 0.522 59 N N -0.019 118.696 118.700 0.025 0.000 2.415 59 N HA 0.490 5.228 4.740 -0.003 0.000 0.248 59 N C 0.151 175.674 175.510 0.022 0.000 1.271 59 N CA 0.176 53.237 53.050 0.019 0.000 0.913 59 N CB 1.379 39.874 38.487 0.015 0.000 1.129 59 N HN 0.241 nan 8.380 nan 0.000 0.444 60 V N 1.079 121.004 119.914 0.018 0.000 2.555 60 V HA 0.539 4.657 4.120 -0.003 0.000 0.302 60 V C 0.057 176.163 176.094 0.020 0.000 1.038 60 V CA -0.799 61.514 62.300 0.022 0.000 0.887 60 V CB 1.643 33.477 31.823 0.020 0.000 0.991 60 V HN 0.489 nan 8.190 nan 0.000 0.434 61 V N 1.651 121.582 119.914 0.028 0.000 3.001 61 V HA 0.727 4.845 4.120 -0.003 0.000 0.314 61 V C -0.676 175.447 176.094 0.049 0.000 1.099 61 V CA -1.064 61.256 62.300 0.033 0.000 0.989 61 V CB 2.032 33.871 31.823 0.027 0.000 1.040 61 V HN 0.830 nan 8.190 nan 0.000 0.434 62 K N 2.500 122.933 120.400 0.056 0.000 2.307 62 K HA 0.678 4.996 4.320 -0.003 0.000 0.263 62 K C -1.369 175.290 176.600 0.098 0.000 0.973 62 K CA -0.701 55.623 56.287 0.062 0.000 0.846 62 K CB 1.418 33.943 32.500 0.041 0.000 1.100 62 K HN 0.830 nan 8.250 nan 0.000 0.438 63 L N 3.040 124.327 121.223 0.107 0.000 2.322 63 L HA 0.457 4.795 4.340 -0.003 0.000 0.279 63 L C -0.183 176.763 176.870 0.127 0.000 1.036 63 L CA -0.709 54.216 54.840 0.141 0.000 0.807 63 L CB 1.743 43.882 42.059 0.134 0.000 1.226 63 L HN 0.722 nan 8.230 nan 0.000 0.433 64 S N 1.301 117.118 115.700 0.195 0.000 2.540 64 S HA 0.915 5.383 4.470 -0.003 0.000 0.275 64 S C -0.874 173.911 174.600 0.309 0.000 1.123 64 S CA -0.767 57.565 58.200 0.220 0.000 0.907 64 S CB 2.320 65.643 63.200 0.206 0.000 1.081 64 S HN 0.795 nan 8.310 nan 0.000 0.476 65 A N 1.310 124.261 122.820 0.218 0.000 2.422 65 A HA 0.831 5.150 4.320 -0.003 0.000 0.302 65 A C -0.937 176.759 177.584 0.186 0.000 1.041 65 A CA -0.594 51.537 52.037 0.157 0.000 0.708 65 A CB 1.672 20.666 19.000 -0.010 0.000 1.257 65 A HN 0.927 nan 8.150 nan 0.000 0.414 66 E N 1.552 121.876 120.200 0.206 0.000 2.265 66 E HA 0.586 4.934 4.350 -0.003 0.000 0.262 66 E C -0.144 176.511 176.600 0.093 0.000 0.889 66 E CA -0.009 56.500 56.400 0.181 0.000 0.789 66 E CB 1.595 31.483 29.700 0.313 0.000 1.221 66 E HN 1.621 nan 8.360 nan 0.000 0.414 67 G N 3.082 111.917 108.800 0.058 0.000 2.343 67 G HA2 -0.069 3.889 3.960 -0.003 0.000 0.289 67 G HA3 -0.069 3.889 3.960 -0.003 0.000 0.289 67 G C -0.227 174.691 174.900 0.030 0.000 1.295 67 G CA -0.431 44.693 45.100 0.040 0.000 0.869 67 G HN 0.451 nan 8.290 nan 0.000 0.522 68 D N 0.161 120.580 120.400 0.031 0.000 2.182 68 D HA -0.032 4.607 4.640 -0.003 0.000 0.201 68 D C 1.326 177.645 176.300 0.032 0.000 0.986 68 D CA 1.961 55.979 54.000 0.030 0.000 0.847 68 D CB 0.058 40.876 40.800 0.030 0.000 0.942 68 D HN 0.547 nan 8.370 nan 0.000 0.467 69 D N -0.373 120.052 120.400 0.043 0.000 2.772 69 D HA -0.020 4.618 4.640 -0.003 0.000 0.272 69 D C 1.168 177.450 176.300 -0.031 0.000 1.314 69 D CA -0.135 53.894 54.000 0.049 0.000 0.835 69 D CB -0.546 40.348 40.800 0.157 0.000 1.080 69 D HN 0.329 nan 8.370 nan 0.000 0.482 70 E N 0.099 120.277 120.200 -0.036 0.000 2.077 70 E HA -0.283 4.065 4.350 -0.003 0.000 0.193 70 E C 1.821 178.352 176.600 -0.115 0.000 0.989 70 E CA 1.601 57.958 56.400 -0.072 0.000 0.800 70 E CB -0.525 29.166 29.700 -0.014 0.000 0.746 70 E HN 0.339 nan 8.360 nan 0.000 0.452 71 E N 1.866 122.019 120.200 -0.078 0.000 2.072 71 E HA -0.209 4.140 4.350 -0.003 0.000 0.191 71 E C 1.806 178.330 176.600 -0.127 0.000 0.985 71 E CA 1.544 57.896 56.400 -0.080 0.000 0.801 71 E CB -0.690 28.985 29.700 -0.041 0.000 0.750 71 E HN 0.462 nan 8.360 nan 0.000 0.452 72 E N 0.248 120.369 120.200 -0.132 0.000 2.150 72 E HA 0.105 4.453 4.350 -0.003 0.000 0.193 72 E C 2.241 178.563 176.600 -0.463 0.000 0.985 72 E CA 1.180 57.494 56.400 -0.143 0.000 0.814 72 E CB -0.309 29.410 29.700 0.032 0.000 0.752 72 E HN 0.548 nan 8.360 nan 0.000 0.466 73 A N 0.973 123.295 122.820 -0.830 0.000 1.898 73 A HA -0.143 4.176 4.320 -0.003 0.000 0.216 73 A C 2.099 179.295 177.584 -0.647 0.000 1.181 73 A CA 1.037 52.219 52.037 -1.425 0.000 0.620 73 A CB -0.428 17.913 19.000 -1.097 0.000 0.819 73 A HN 0.133 nan 8.150 nan 0.000 0.442 74 I N -0.083 120.270 120.570 -0.361 0.000 2.226 74 I HA -0.205 3.963 4.170 -0.003 0.000 0.245 74 I C 2.403 178.426 176.117 -0.157 0.000 1.100 74 I CA 2.027 63.209 61.300 -0.196 0.000 1.374 74 I CB -1.033 36.900 38.000 -0.112 0.000 1.057 74 I HN 0.369 nan 8.210 nan 0.000 0.413 75 K N 1.734 122.043 120.400 -0.152 0.000 2.063 75 K HA -0.140 4.178 4.320 -0.003 0.000 0.208 75 K C 2.131 178.680 176.600 -0.084 0.000 1.048 75 K CA 1.838 58.068 56.287 -0.094 0.000 0.928 75 K CB -0.297 32.161 32.500 -0.069 0.000 0.713 75 K HN 0.241 nan 8.250 nan 0.000 0.442 76 A N 0.560 123.317 122.820 -0.105 0.000 1.898 76 A HA -0.076 4.242 4.320 -0.003 0.000 0.216 76 A C 2.206 179.750 177.584 -0.066 0.000 1.181 76 A CA 1.568 53.587 52.037 -0.029 0.000 0.620 76 A CB -0.668 18.407 19.000 0.125 0.000 0.819 76 A HN 0.325 nan 8.150 nan 0.000 0.442 77 L N -0.621 120.527 121.223 -0.125 0.000 2.056 77 L HA -0.144 4.194 4.340 -0.003 0.000 0.207 77 L C 2.518 179.337 176.870 -0.085 0.000 1.078 77 L CA 0.916 55.678 54.840 -0.131 0.000 0.749 77 L CB -0.551 41.399 42.059 -0.182 0.000 0.901 77 L HN 0.237 nan 8.230 nan 0.000 0.433 78 V N -0.215 119.657 119.914 -0.070 0.000 2.295 78 V HA -0.296 3.822 4.120 -0.003 0.000 0.246 78 V C 2.130 178.176 176.094 -0.081 0.000 1.049 78 V CA 1.929 64.196 62.300 -0.056 0.000 1.024 78 V CB -0.477 31.321 31.823 -0.042 0.000 0.648 78 V HN 0.417 nan 8.190 nan 0.000 0.447 79 D N -0.231 120.123 120.400 -0.077 0.000 2.123 79 D HA -0.158 4.480 4.640 -0.003 0.000 0.196 79 D C 1.931 178.158 176.300 -0.123 0.000 0.992 79 D CA 1.210 55.164 54.000 -0.077 0.000 0.833 79 D CB -0.330 40.441 40.800 -0.049 0.000 0.954 79 D HN 0.341 nan 8.370 nan 0.000 0.455 80 L N 0.599 121.727 121.223 -0.159 0.000 2.046 80 L HA -0.086 4.252 4.340 -0.003 0.000 0.208 80 L C 2.102 178.645 176.870 -0.545 0.000 1.077 80 L CA 1.368 56.046 54.840 -0.269 0.000 0.747 80 L CB -0.403 41.526 42.059 -0.216 0.000 0.896 80 L HN 0.008 nan 8.230 nan 0.000 0.432 81 I N -0.580 119.687 120.570 -0.505 0.000 2.315 81 I HA -0.247 3.921 4.170 -0.003 0.000 0.248 81 I C 2.125 178.076 176.117 -0.278 0.000 1.117 81 I CA 1.267 62.243 61.300 -0.540 0.000 1.404 81 I CB -0.315 37.580 38.000 -0.174 0.000 1.071 81 I HN 0.342 nan 8.210 nan 0.000 0.419 82 E N 0.119 120.216 120.200 -0.171 0.000 2.427 82 E HA -0.105 4.244 4.350 -0.003 0.000 0.196 82 E C 1.787 178.339 176.600 -0.081 0.000 1.028 82 E CA 0.997 57.343 56.400 -0.090 0.000 0.864 82 E CB 0.021 29.686 29.700 -0.058 0.000 0.813 82 E HN 0.450 nan 8.360 nan 0.000 0.514 83 S N 0.483 116.112 115.700 -0.120 0.000 2.577 83 S HA 0.083 4.551 4.470 -0.003 0.000 0.219 83 S C 0.458 175.028 174.600 -0.049 0.000 0.962 83 S CA -0.340 57.816 58.200 -0.073 0.000 0.921 83 S CB -0.138 63.022 63.200 -0.068 0.000 0.789 83 S HN 0.100 nan 8.310 nan 0.000 0.497 84 K N 0.411 120.768 120.400 -0.071 0.000 3.035 84 K HA -0.218 4.100 4.320 -0.003 0.000 0.262 84 K C -0.602 176.125 176.600 0.212 0.000 1.024 84 K CA 0.677 57.004 56.287 0.065 0.000 0.748 84 K CB -2.533 30.025 32.500 0.097 0.000 1.247 84 K HN 0.504 nan 8.250 nan 0.000 0.482 85 F N -1.573 118.406 119.950 0.048 0.000 3.084 85 F HA -0.274 4.251 4.527 -0.003 0.000 0.286 85 F C 1.185 177.008 175.800 0.038 0.000 0.855 85 F CA 1.517 59.548 58.000 0.051 0.000 1.091 85 F CB -1.995 37.042 39.000 0.062 0.000 1.177 85 F HN 0.518 nan 8.300 nan 0.000 0.542 86 G N -0.188 108.686 108.800 0.123 0.000 2.149 86 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.235 86 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.235 86 G C -0.133 174.818 174.900 0.085 0.000 1.018 86 G CA 0.146 45.298 45.100 0.087 0.000 0.728 86 G HN 0.559 nan 8.290 nan 0.000 0.508 87 E N -0.540 119.716 120.200 0.093 0.000 2.378 87 E HA 0.524 4.872 4.350 -0.003 0.000 0.265 87 E C 0.036 176.671 176.600 0.058 0.000 0.932 87 E CA -1.019 55.427 56.400 0.076 0.000 0.795 87 E CB 1.658 31.414 29.700 0.093 0.000 1.296 87 E HN 0.337 nan 8.360 nan 0.000 0.438 88 E N 0.000 120.227 120.200 0.046 0.000 2.725 88 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 88 E CA 0.000 56.422 56.400 0.036 0.000 0.976 88 E CB 0.000 29.717 29.700 0.028 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440