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 1wtl_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDIT NYVNWFQQRP GQAPKVLIYG DATA SEQUENCE ASILETGVPS RFSGSGSGTD FTFTISSLQP EDIATYYcQQ YDTLPLTFGG DATA SEQUENCE GTKVDIKR 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 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.805 40.800 0.008 0.000 0.688 2 I N 2.656 123.232 120.570 0.009 0.000 2.416 2 I HA 0.251 4.420 4.170 -0.003 0.000 0.288 2 I C 0.718 176.842 176.117 0.013 0.000 1.051 2 I CA 0.059 61.366 61.300 0.012 0.000 1.375 2 I CB 1.203 39.207 38.000 0.007 0.000 1.407 2 I HN 0.400 nan 8.210 nan 0.000 0.516 3 Q N 6.109 125.921 119.800 0.021 0.000 2.235 3 Q HA 0.538 4.877 4.340 -0.003 0.000 0.250 3 Q C -1.276 174.741 176.000 0.029 0.000 0.909 3 Q CA -0.762 55.057 55.803 0.027 0.000 0.910 3 Q CB 1.082 29.838 28.738 0.031 0.000 1.223 3 Q HN 0.447 nan 8.270 nan 0.000 0.432 4 M N 2.894 122.512 119.600 0.030 0.000 2.190 4 M HA 0.320 4.799 4.480 -0.003 0.000 0.312 4 M C -1.030 175.302 176.300 0.054 0.000 0.990 4 M CA -0.467 54.848 55.300 0.025 0.000 0.927 4 M CB 1.502 34.087 32.600 -0.025 0.000 1.571 4 M HN 0.478 nan 8.290 nan 0.000 0.427 5 T N 3.110 117.706 114.554 0.070 0.000 2.771 5 T HA 0.540 4.888 4.350 -0.003 0.000 0.281 5 T C -0.223 174.543 174.700 0.109 0.000 0.982 5 T CA -0.598 61.553 62.100 0.085 0.000 0.978 5 T CB 1.746 70.662 68.868 0.079 0.000 0.930 5 T HN 0.644 nan 8.240 nan 0.000 0.447 6 Q N 2.188 122.061 119.800 0.120 0.000 2.375 6 Q HA 0.680 5.019 4.340 -0.003 0.000 0.271 6 Q C -1.313 174.777 176.000 0.149 0.000 1.074 6 Q CA -0.743 55.156 55.803 0.161 0.000 0.808 6 Q CB 1.434 30.275 28.738 0.171 0.000 1.327 6 Q HN 0.728 nan 8.270 nan 0.000 0.441 7 S N 3.020 118.820 115.700 0.166 0.000 2.564 7 S HA 0.721 5.189 4.470 -0.003 0.000 0.274 7 S C -2.805 171.872 174.600 0.128 0.000 1.124 7 S CA -1.293 56.983 58.200 0.127 0.000 0.869 7 S CB 1.744 65.002 63.200 0.098 0.000 1.105 7 S HN 0.626 nan 8.310 nan 0.000 0.472 8 P HA 0.319 nan 4.420 nan 0.000 0.279 8 P C 0.587 177.935 177.300 0.080 0.000 1.282 8 P CA -0.609 62.537 63.100 0.077 0.000 0.788 8 P CB 0.584 32.320 31.700 0.059 0.000 1.139 9 S N -1.519 114.220 115.700 0.066 0.000 2.446 9 S HA 0.075 4.544 4.470 -0.003 0.000 0.225 9 S C 0.793 175.424 174.600 0.052 0.000 1.016 9 S CA 0.234 58.470 58.200 0.060 0.000 0.943 9 S CB -0.644 62.589 63.200 0.056 0.000 0.786 9 S HN 0.661 nan 8.310 nan 0.000 0.508 10 S N -0.111 115.620 115.700 0.051 0.000 2.579 10 S HA 0.827 5.295 4.470 -0.003 0.000 0.272 10 S C -1.224 173.405 174.600 0.048 0.000 1.141 10 S CA -0.901 57.328 58.200 0.049 0.000 0.843 10 S CB 1.937 65.161 63.200 0.041 0.000 1.122 10 S HN 0.272 nan 8.310 nan 0.000 0.468 11 L N 0.483 121.736 121.223 0.049 0.000 2.479 11 L HA 0.851 5.189 4.340 -0.003 0.000 0.255 11 L C -1.251 175.644 176.870 0.042 0.000 1.026 11 L CA -0.093 54.772 54.840 0.043 0.000 0.842 11 L CB 2.404 44.491 42.059 0.046 0.000 1.444 11 L HN 0.918 nan 8.230 nan 0.000 0.409 12 S N 1.611 117.331 115.700 0.034 0.000 2.737 12 S HA 0.887 5.356 4.470 -0.003 0.000 0.269 12 S C -1.278 173.338 174.600 0.025 0.000 1.150 12 S CA 0.083 58.303 58.200 0.032 0.000 1.077 12 S CB 0.977 64.194 63.200 0.028 0.000 1.075 12 S HN 0.897 nan 8.310 nan 0.000 0.476 13 A N 3.209 126.045 122.820 0.027 0.000 2.384 13 A HA 0.887 5.205 4.320 -0.003 0.000 0.312 13 A C -0.145 177.448 177.584 0.015 0.000 1.113 13 A CA -0.676 51.370 52.037 0.016 0.000 0.779 13 A CB 1.736 20.742 19.000 0.010 0.000 1.307 13 A HN 0.662 nan 8.150 nan 0.000 0.436 14 S N -0.061 115.643 115.700 0.007 0.000 2.562 14 S HA 0.386 4.854 4.470 -0.003 0.000 0.275 14 S C 0.311 174.911 174.600 0.000 0.000 1.281 14 S CA -0.351 57.852 58.200 0.005 0.000 1.045 14 S CB 1.329 64.530 63.200 0.001 0.000 0.962 14 S HN 1.416 nan 8.310 nan 0.000 0.503 15 V N 3.974 123.890 119.914 0.003 0.000 2.694 15 V HA 0.454 4.572 4.120 -0.003 0.000 0.306 15 V C 1.162 177.247 176.094 -0.015 0.000 1.054 15 V CA 1.798 64.097 62.300 -0.002 0.000 1.161 15 V CB 0.072 31.897 31.823 0.004 0.000 0.916 15 V HN 1.235 nan 8.190 nan 0.000 0.490 16 G N 4.335 113.118 108.800 -0.028 0.000 2.339 16 G HA2 -0.183 3.776 3.960 -0.003 0.000 0.209 16 G HA3 -0.183 3.776 3.960 -0.003 0.000 0.209 16 G C -0.059 174.814 174.900 -0.045 0.000 1.015 16 G CA 0.104 45.182 45.100 -0.037 0.000 0.635 16 G HN 0.841 nan 8.290 nan 0.000 0.499 17 D N 1.137 121.515 120.400 -0.037 0.000 2.382 17 D HA 0.436 5.075 4.640 -0.003 0.000 0.240 17 D C 0.982 177.246 176.300 -0.060 0.000 1.146 17 D CA 0.044 54.020 54.000 -0.041 0.000 0.897 17 D CB 0.780 41.563 40.800 -0.027 0.000 1.197 17 D HN 0.706 nan 8.370 nan 0.000 0.432 18 R N 0.409 120.868 120.500 -0.067 0.000 2.410 18 R HA 0.473 4.812 4.340 -0.003 0.000 0.288 18 R C -1.437 174.811 176.300 -0.087 0.000 1.051 18 R CA -0.489 55.556 56.100 -0.092 0.000 1.021 18 R CB 0.658 30.905 30.300 -0.088 0.000 1.032 18 R HN 0.162 nan 8.270 nan 0.000 0.481 19 V N 2.990 122.832 119.914 -0.119 0.000 2.686 19 V HA 0.368 4.487 4.120 -0.003 0.000 0.306 19 V C -0.601 175.403 176.094 -0.150 0.000 1.065 19 V CA -0.740 61.497 62.300 -0.104 0.000 0.894 19 V CB 2.170 33.945 31.823 -0.079 0.000 1.004 19 V HN 0.898 nan 8.190 nan 0.000 0.424 20 T N 5.835 120.333 114.554 -0.093 0.000 2.841 20 T HA 0.753 5.101 4.350 -0.003 0.000 0.285 20 T C -0.757 173.941 174.700 -0.004 0.000 0.991 20 T CA -0.147 61.905 62.100 -0.080 0.000 0.966 20 T CB 0.759 69.588 68.868 -0.066 0.000 0.962 20 T HN 0.448 nan 8.240 nan 0.000 0.438 21 I N 3.276 123.866 120.570 0.032 0.000 2.647 21 I HA 0.529 4.697 4.170 -0.003 0.000 0.295 21 I C 0.199 176.443 176.117 0.212 0.000 1.078 21 I CA -0.832 60.546 61.300 0.130 0.000 1.048 21 I CB 2.638 40.736 38.000 0.165 0.000 1.239 21 I HN 0.620 nan 8.210 nan 0.000 0.421 22 T N 0.789 115.521 114.554 0.296 0.000 2.916 22 T HA 0.620 4.969 4.350 -0.003 0.000 0.292 22 T C -0.925 174.049 174.700 0.456 0.000 1.064 22 T CA -0.716 61.616 62.100 0.386 0.000 1.011 22 T CB 1.797 70.802 68.868 0.229 0.000 1.152 22 T HN 0.553 nan 8.240 nan 0.000 0.510 23 c N 2.642 121.533 118.600 0.485 0.000 2.381 23 c HA 0.712 5.280 4.570 -0.003 0.000 0.328 23 c C 0.127 174.405 174.090 0.312 0.000 1.190 23 c CA -0.967 55.543 56.329 0.302 0.000 1.369 23 c CB 0.488 43.031 42.510 0.055 0.000 2.029 23 c HN 1.040 nan 8.230 nan 0.000 0.448 24 R N 2.670 123.292 120.500 0.203 0.000 2.393 24 R HA 0.796 5.135 4.340 -0.003 0.000 0.310 24 R C -0.526 175.862 176.300 0.147 0.000 0.968 24 R CA -0.074 56.133 56.100 0.178 0.000 0.867 24 R CB 1.261 31.634 30.300 0.122 0.000 1.124 24 R HN 0.677 nan 8.270 nan 0.000 0.450 25 A N 2.186 125.109 122.820 0.171 0.000 2.316 25 A HA 0.253 4.572 4.320 -0.003 0.000 0.284 25 A C 0.928 178.562 177.584 0.083 0.000 1.115 25 A CA -0.383 51.729 52.037 0.125 0.000 0.812 25 A CB 0.861 19.973 19.000 0.188 0.000 1.064 25 A HN 0.931 nan 8.150 nan 0.000 0.489 26 S N 0.574 116.308 115.700 0.057 0.000 2.720 26 S HA 0.228 4.696 4.470 -0.003 0.000 0.222 26 S C 0.348 174.973 174.600 0.040 0.000 0.958 26 S CA 0.548 58.774 58.200 0.044 0.000 0.943 26 S CB -0.672 62.549 63.200 0.034 0.000 0.779 26 S HN 1.090 nan 8.310 nan 0.000 0.526 27 Q N -0.390 119.440 119.800 0.050 0.000 2.973 27 Q HA 0.194 4.532 4.340 -0.003 0.000 0.313 27 Q C -2.341 173.692 176.000 0.056 0.000 0.860 27 Q CA -0.800 55.029 55.803 0.043 0.000 0.780 27 Q CB -0.197 28.561 28.738 0.033 0.000 1.485 27 Q HN 0.106 nan 8.270 nan 0.000 0.453 28 D N 1.174 121.599 120.400 0.042 0.000 2.346 28 D HA 0.257 4.895 4.640 -0.003 0.000 0.260 28 D C 0.647 176.980 176.300 0.054 0.000 1.252 28 D CA 0.136 54.161 54.000 0.042 0.000 0.895 28 D CB 0.418 41.229 40.800 0.018 0.000 1.097 28 D HN 0.460 nan 8.370 nan 0.000 0.489 29 I N 0.171 120.794 120.570 0.088 0.000 3.936 29 I HA 0.263 4.431 4.170 -0.003 0.000 0.330 29 I C 0.598 176.693 176.117 -0.038 0.000 1.509 29 I CA -0.623 60.715 61.300 0.063 0.000 1.126 29 I CB -0.192 37.837 38.000 0.047 0.000 1.115 29 I HN 0.321 nan 8.210 nan 0.000 0.424 30 T N 2.729 117.265 114.554 -0.030 0.000 14.015 30 T HA -0.310 4.039 4.350 -0.003 0.000 0.419 30 T C 0.816 175.491 174.700 -0.043 0.000 1.441 30 T CA 2.005 64.020 62.100 -0.141 0.000 2.337 30 T CB -1.174 67.471 68.868 -0.373 0.000 2.767 30 T HN 0.791 nan 8.240 nan 0.000 0.341 31 N N 1.415 119.929 118.700 -0.311 0.000 2.291 31 N HA 0.133 4.871 4.740 -0.003 0.000 0.244 31 N C -0.706 174.636 175.510 -0.280 0.000 1.216 31 N CA -0.251 52.759 53.050 -0.067 0.000 0.879 31 N CB -0.182 38.283 38.487 -0.038 0.000 1.167 31 N HN 0.775 nan 8.380 nan 0.000 0.515 32 Y N 0.726 120.830 120.300 -0.328 0.000 2.632 32 Y HA 0.417 4.966 4.550 -0.003 0.000 0.336 32 Y C -0.003 175.401 175.900 -0.827 0.000 1.237 32 Y CA -0.767 56.753 58.100 -0.967 0.000 1.595 32 Y CB 0.510 38.187 38.460 -1.305 0.000 1.508 32 Y HN -0.185 nan 8.280 nan 0.000 0.480 33 V N 2.817 122.566 119.914 -0.275 0.000 2.577 33 V HA 0.285 4.404 4.120 -0.003 0.000 0.303 33 V C -0.571 175.566 176.094 0.071 0.000 1.042 33 V CA -1.117 61.006 62.300 -0.294 0.000 0.872 33 V CB 1.884 33.177 31.823 -0.884 0.000 0.998 33 V HN 0.573 nan 8.190 nan 0.000 0.423 34 N N 2.704 121.401 118.700 -0.005 0.000 2.456 34 N HA 0.496 5.235 4.740 -0.003 0.000 0.296 34 N C -1.272 174.097 175.510 -0.234 0.000 1.102 34 N CA -0.301 52.702 53.050 -0.079 0.000 0.924 34 N CB 1.932 40.352 38.487 -0.111 0.000 1.186 34 N HN 0.631 nan 8.380 nan 0.000 0.492 35 W N 1.484 122.657 121.300 -0.212 0.000 2.600 35 W HA 0.479 5.138 4.660 -0.001 0.000 0.325 35 W C -0.708 175.648 176.519 -0.271 0.000 1.034 35 W CA -0.525 56.708 57.345 -0.187 0.000 1.226 35 W CB 0.894 30.216 29.460 -0.230 0.000 1.379 35 W HN 0.322 nan 8.180 nan 0.000 0.466 36 F N 1.531 121.569 119.950 0.146 0.000 2.556 36 F HA 0.423 4.949 4.527 -0.003 0.000 0.327 36 F C 0.076 175.863 175.800 -0.021 0.000 1.059 36 F CA -1.234 56.825 58.000 0.098 0.000 0.953 36 F CB 1.971 41.084 39.000 0.189 0.000 1.227 36 F HN 0.134 nan 8.300 nan 0.000 0.478 37 Q N 2.228 122.069 119.800 0.069 0.000 2.333 37 Q HA 0.342 4.680 4.340 -0.003 0.000 0.268 37 Q C -1.443 174.510 176.000 -0.078 0.000 1.007 37 Q CA -0.719 54.895 55.803 -0.315 0.000 0.810 37 Q CB 1.738 30.272 28.738 -0.340 0.000 1.264 37 Q HN 0.756 nan 8.270 nan 0.000 0.452 38 Q N 4.258 123.983 119.800 -0.125 0.000 2.381 38 Q HA 0.334 4.673 4.340 -0.003 0.000 0.263 38 Q C -0.942 175.017 176.000 -0.068 0.000 1.030 38 Q CA -0.735 55.067 55.803 -0.001 0.000 0.772 38 Q CB 0.915 29.738 28.738 0.141 0.000 1.232 38 Q HN 0.536 nan 8.270 nan 0.000 0.476 39 R N 3.201 123.678 120.500 -0.037 0.000 2.560 39 R HA 0.375 4.714 4.340 -0.003 0.000 0.270 39 R C -2.426 173.871 176.300 -0.005 0.000 1.074 39 R CA -2.136 53.951 56.100 -0.023 0.000 1.140 39 R CB -0.111 30.189 30.300 -0.000 0.000 1.073 39 R HN 0.525 nan 8.270 nan 0.000 0.527 40 P HA 0.064 nan 4.420 nan 0.000 0.265 40 P C 0.431 177.733 177.300 0.004 0.000 1.222 40 P CA 0.676 63.780 63.100 0.007 0.000 0.767 40 P CB 0.283 31.991 31.700 0.013 0.000 0.801 41 G N 2.140 110.940 108.800 -0.001 0.000 2.143 41 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.249 41 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.249 41 G C -0.056 174.840 174.900 -0.007 0.000 0.981 41 G CA -0.232 44.864 45.100 -0.005 0.000 0.665 41 G HN 0.563 nan 8.290 nan 0.000 0.528 42 Q N -0.738 119.059 119.800 -0.006 0.000 2.552 42 Q HA 0.803 5.141 4.340 -0.003 0.000 0.289 42 Q C 0.187 176.180 176.000 -0.012 0.000 1.097 42 Q CA -0.541 55.260 55.803 -0.004 0.000 0.812 42 Q CB 1.685 30.427 28.738 0.007 0.000 1.460 42 Q HN 0.764 nan 8.270 nan 0.000 0.452 43 A N 1.009 123.824 122.820 -0.009 0.000 2.287 43 A HA 0.584 4.902 4.320 -0.003 0.000 0.273 43 A C -2.315 175.278 177.584 0.016 0.000 1.091 43 A CA -1.334 50.692 52.037 -0.019 0.000 0.817 43 A CB -0.383 18.609 19.000 -0.014 0.000 1.069 43 A HN 0.371 nan 8.150 nan 0.000 0.492 44 P HA 0.181 nan 4.420 nan 0.000 0.268 44 P C -0.715 176.758 177.300 0.289 0.000 1.204 44 P CA 0.036 63.203 63.100 0.111 0.000 0.768 44 P CB 0.448 32.072 31.700 -0.127 0.000 0.842 45 K N 2.907 123.511 120.400 0.340 0.000 2.244 45 K HA 0.320 4.639 4.320 -0.003 0.000 0.260 45 K C -0.910 175.790 176.600 0.167 0.000 0.951 45 K CA -0.856 55.572 56.287 0.235 0.000 0.826 45 K CB 1.186 33.746 32.500 0.099 0.000 1.108 45 K HN 0.137 nan 8.250 nan 0.000 0.433 46 V N 6.622 126.504 119.914 -0.054 0.000 2.485 46 V HA -0.016 4.102 4.120 -0.003 0.000 0.287 46 V C 1.309 177.310 176.094 -0.156 0.000 1.022 46 V CA 0.287 62.330 62.300 -0.428 0.000 1.067 46 V CB 0.541 32.190 31.823 -0.289 0.000 0.967 46 V HN 0.830 nan 8.190 nan 0.000 0.479 47 L N 4.656 125.791 121.223 -0.147 0.000 2.453 47 L HA 0.432 4.771 4.340 -0.003 0.000 0.190 47 L C 0.263 177.158 176.870 0.041 0.000 1.093 47 L CA 0.655 55.474 54.840 -0.035 0.000 0.834 47 L CB 0.361 42.364 42.059 -0.094 0.000 1.090 47 L HN 0.442 nan 8.230 nan 0.000 0.489 48 I N -0.712 119.903 120.570 0.074 0.000 2.608 48 I HA 0.274 4.443 4.170 -0.003 0.000 0.295 48 I C -0.945 175.246 176.117 0.123 0.000 1.049 48 I CA -0.731 60.628 61.300 0.098 0.000 1.063 48 I CB 2.090 40.239 38.000 0.248 0.000 1.248 48 I HN -0.000 nan 8.210 nan 0.000 0.424 49 Y N 1.901 122.242 120.300 0.069 0.000 2.662 49 Y HA 0.763 5.312 4.550 -0.002 0.000 0.335 49 Y C 0.938 176.962 175.900 0.205 0.000 1.066 49 Y CA -1.519 56.626 58.100 0.074 0.000 1.116 49 Y CB 0.725 39.145 38.460 -0.066 0.000 1.308 49 Y HN 0.714 nan 8.280 nan 0.000 0.502 50 G N 0.289 109.442 108.800 0.588 0.000 2.361 50 G HA2 0.012 3.970 3.960 -0.003 0.000 0.294 50 G HA3 0.012 3.970 3.960 -0.003 0.000 0.294 50 G C 1.023 176.056 174.900 0.222 0.000 1.004 50 G CA 1.676 47.017 45.100 0.402 0.000 0.870 50 G HN 2.289 nan 8.290 nan 0.000 0.510 51 A N -2.779 120.183 122.820 0.238 0.000 3.925 51 A HA -0.174 4.145 4.320 -0.003 0.000 0.247 51 A C 2.226 179.995 177.584 0.309 0.000 0.630 51 A CA 3.163 55.377 52.037 0.296 0.000 1.174 51 A CB -1.812 17.426 19.000 0.396 0.000 1.222 51 A HN 2.380 nan 8.150 nan 0.000 0.676 52 S N -2.351 113.451 115.700 0.170 0.000 2.728 52 S HA 0.551 5.020 4.470 -0.003 0.000 0.257 52 S C 0.019 174.613 174.600 -0.010 0.000 1.060 52 S CA 0.386 58.642 58.200 0.094 0.000 1.126 52 S CB 0.069 63.316 63.200 0.078 0.000 1.099 52 S HN 0.660 nan 8.310 nan 0.000 0.617 53 I N 3.196 123.696 120.570 -0.117 0.000 2.396 53 I HA 0.366 4.535 4.170 -0.003 0.000 0.289 53 I C -0.171 175.728 176.117 -0.362 0.000 1.056 53 I CA -0.704 60.422 61.300 -0.290 0.000 1.365 53 I CB 0.424 38.137 38.000 -0.477 0.000 1.407 53 I HN 0.197 nan 8.210 nan 0.000 0.509 54 L N 6.362 127.477 121.223 -0.180 0.000 2.426 54 L HA 0.197 4.535 4.340 -0.003 0.000 0.271 54 L C 0.703 177.518 176.870 -0.091 0.000 1.169 54 L CA 0.330 55.123 54.840 -0.079 0.000 0.836 54 L CB 0.105 42.171 42.059 0.012 0.000 1.112 54 L HN 0.476 nan 8.230 nan 0.000 0.465 55 E N 0.986 121.192 120.200 0.010 0.000 2.349 55 E HA 0.174 4.522 4.350 -0.003 0.000 0.265 55 E C -0.623 176.037 176.600 0.100 0.000 1.064 55 E CA -0.359 56.111 56.400 0.117 0.000 0.886 55 E CB 0.906 30.691 29.700 0.141 0.000 1.036 55 E HN 0.601 nan 8.360 nan 0.000 0.413 56 T N 0.659 115.282 114.554 0.115 0.000 2.871 56 T HA 0.333 4.681 4.350 -0.003 0.000 0.296 56 T C 1.074 175.821 174.700 0.079 0.000 0.998 56 T CA 0.275 62.426 62.100 0.085 0.000 1.162 56 T CB 0.274 69.188 68.868 0.076 0.000 0.947 56 T HN 0.640 nan 8.240 nan 0.000 0.536 57 G N 1.930 110.774 108.800 0.073 0.000 2.148 57 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.254 57 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.254 57 G C 0.109 175.068 174.900 0.099 0.000 0.981 57 G CA -0.099 45.045 45.100 0.074 0.000 0.670 57 G HN 0.865 nan 8.290 nan 0.000 0.528 58 V N 1.739 121.724 119.914 0.119 0.000 2.498 58 V HA 0.427 4.546 4.120 -0.003 0.000 0.279 58 V C -1.151 175.060 176.094 0.194 0.000 1.048 58 V CA -1.405 61.009 62.300 0.189 0.000 0.967 58 V CB 1.266 33.203 31.823 0.190 0.000 0.988 58 V HN 0.174 nan 8.190 nan 0.000 0.473 59 P HA 0.100 nan 4.420 nan 0.000 0.266 59 P C 0.567 177.894 177.300 0.045 0.000 1.195 59 P CA 0.185 63.337 63.100 0.085 0.000 0.768 59 P CB 0.525 32.222 31.700 -0.005 0.000 0.838 60 S N 1.228 116.903 115.700 -0.042 0.000 2.603 60 S HA -0.050 4.419 4.470 -0.003 0.000 0.220 60 S C 1.537 176.047 174.600 -0.151 0.000 0.967 60 S CA 0.056 58.223 58.200 -0.055 0.000 0.920 60 S CB -0.465 62.711 63.200 -0.041 0.000 0.773 60 S HN 0.500 nan 8.310 nan 0.000 0.529 61 R N 0.041 120.357 120.500 -0.306 0.000 2.316 61 R HA 0.037 4.376 4.340 -0.003 0.000 0.202 61 R C -0.695 175.320 176.300 -0.476 0.000 1.029 61 R CA 0.581 56.438 56.100 -0.404 0.000 1.018 61 R CB -0.281 29.739 30.300 -0.466 0.000 0.888 61 R HN 0.182 nan 8.270 nan 0.000 0.471 62 F N 1.975 121.825 119.950 -0.166 0.000 2.405 62 F HA 0.333 4.860 4.527 -0.000 0.000 0.355 62 F C 0.099 175.747 175.800 -0.252 0.000 1.121 62 F CA -0.767 57.074 58.000 -0.265 0.000 1.112 62 F CB 1.671 40.652 39.000 -0.032 0.000 1.126 62 F HN 0.018 nan 8.300 nan 0.000 0.481 63 S N 0.915 116.484 115.700 -0.218 0.000 2.569 63 S HA 0.924 5.392 4.470 -0.003 0.000 0.280 63 S C -0.507 173.968 174.600 -0.207 0.000 1.111 63 S CA -1.037 57.068 58.200 -0.158 0.000 0.887 63 S CB 1.894 64.999 63.200 -0.159 0.000 1.095 63 S HN 0.854 nan 8.310 nan 0.000 0.476 64 G N 0.585 109.358 108.800 -0.045 0.000 2.566 64 G HA2 0.696 4.654 3.960 -0.003 0.000 0.311 64 G HA3 0.696 4.654 3.960 -0.003 0.000 0.311 64 G C -0.770 174.186 174.900 0.094 0.000 1.322 64 G CA -0.751 44.372 45.100 0.040 0.000 0.969 64 G HN 1.209 nan 8.290 nan 0.000 0.490 65 S N -0.305 115.484 115.700 0.148 0.000 2.651 65 S HA 0.974 5.443 4.470 -0.003 0.000 0.279 65 S C -0.117 174.619 174.600 0.227 0.000 1.148 65 S CA -0.360 57.923 58.200 0.138 0.000 0.837 65 S CB 1.911 65.136 63.200 0.043 0.000 1.138 65 S HN 2.490 nan 8.310 nan 0.000 0.478 66 G N -0.351 108.502 108.800 0.088 0.000 2.362 66 G HA2 0.408 4.366 3.960 -0.003 0.000 0.656 66 G HA3 0.408 4.366 3.960 -0.003 0.000 0.656 66 G C -0.916 173.825 174.900 -0.266 0.000 1.376 66 G CA -0.224 44.754 45.100 -0.204 0.000 0.971 66 G HN 1.403 nan 8.290 nan 0.000 0.636 67 S N -0.763 114.588 115.700 -0.581 0.000 2.543 67 S HA 0.868 5.336 4.470 -0.003 0.000 0.274 67 S C 0.830 175.173 174.600 -0.429 0.000 1.149 67 S CA 1.431 59.447 58.200 -0.306 0.000 0.866 67 S CB 1.113 64.242 63.200 -0.119 0.000 1.111 67 S HN 2.920 nan 8.310 nan 0.000 0.457 68 G N 2.539 111.225 108.800 -0.189 0.000 3.226 68 G HA2 -0.307 3.652 3.960 -0.003 0.000 0.270 68 G HA3 -0.307 3.652 3.960 -0.003 0.000 0.270 68 G C 0.928 175.806 174.900 -0.036 0.000 1.592 68 G CA 1.283 46.311 45.100 -0.120 0.000 1.055 68 G HN 1.815 nan 8.290 nan 0.000 0.582 69 T N -2.810 111.656 114.554 -0.146 0.000 2.980 69 T HA 0.342 4.691 4.350 -0.003 0.000 0.252 69 T C 0.292 175.004 174.700 0.020 0.000 0.962 69 T CA 1.215 63.347 62.100 0.054 0.000 0.932 69 T CB 0.762 69.651 68.868 0.037 0.000 1.188 69 T HN 0.527 nan 8.240 nan 0.000 0.500 70 D N 0.546 120.766 120.400 -0.300 0.000 2.193 70 D HA 0.538 5.177 4.640 -0.003 0.000 0.244 70 D C -1.468 174.597 176.300 -0.393 0.000 1.064 70 D CA -0.237 53.660 54.000 -0.170 0.000 0.845 70 D CB 1.066 41.792 40.800 -0.123 0.000 1.148 70 D HN 0.196 nan 8.370 nan 0.000 0.464 71 F N 0.366 120.417 119.950 0.169 0.000 2.599 71 F HA 0.344 4.870 4.527 -0.003 0.000 0.311 71 F C 0.450 176.455 175.800 0.341 0.000 1.076 71 F CA -0.649 57.510 58.000 0.266 0.000 0.937 71 F CB 2.369 41.574 39.000 0.341 0.000 1.282 71 F HN -0.043 nan 8.300 nan 0.000 0.460 72 T N 2.063 116.892 114.554 0.458 0.000 2.893 72 T HA 0.532 4.880 4.350 -0.003 0.000 0.291 72 T C -1.877 172.851 174.700 0.047 0.000 1.028 72 T CA -0.545 61.695 62.100 0.232 0.000 0.995 72 T CB 1.482 70.398 68.868 0.081 0.000 1.051 72 T HN 0.433 nan 8.240 nan 0.000 0.470 73 F N 2.308 121.997 119.950 -0.436 0.000 2.507 73 F HA 0.617 5.143 4.527 -0.002 0.000 0.328 73 F C -0.557 174.982 175.800 -0.435 0.000 1.136 73 F CA -0.285 57.224 58.000 -0.819 0.000 0.930 73 F CB 1.478 39.326 39.000 -1.920 0.000 1.166 73 F HN 0.454 nan 8.300 nan 0.000 0.436 74 T N 7.257 121.194 114.554 -1.029 0.000 2.861 74 T HA 0.568 4.916 4.350 -0.003 0.000 0.287 74 T C -0.537 173.700 174.700 -0.771 0.000 1.003 74 T CA -0.494 61.167 62.100 -0.731 0.000 0.977 74 T CB 1.636 70.281 68.868 -0.372 0.000 0.996 74 T HN 0.432 nan 8.240 nan 0.000 0.448 75 I N 2.133 122.393 120.570 -0.516 0.000 2.355 75 I HA 0.245 4.414 4.170 -0.003 0.000 0.288 75 I C 1.194 177.141 176.117 -0.282 0.000 0.999 75 I CA -0.406 60.686 61.300 -0.347 0.000 1.163 75 I CB 1.715 39.616 38.000 -0.164 0.000 1.316 75 I HN 0.622 nan 8.210 nan 0.000 0.454 76 S N 2.682 118.207 115.700 -0.292 0.000 2.383 76 S HA -0.083 4.386 4.470 -0.003 0.000 0.227 76 S C 0.850 175.349 174.600 -0.168 0.000 1.026 76 S CA 0.956 59.031 58.200 -0.209 0.000 0.981 76 S CB 0.041 63.124 63.200 -0.196 0.000 0.818 76 S HN 0.698 nan 8.310 nan 0.000 0.472 77 S N 0.647 116.235 115.700 -0.186 0.000 2.737 77 S HA 0.401 4.869 4.470 -0.003 0.000 0.269 77 S C -0.870 173.657 174.600 -0.122 0.000 1.150 77 S CA -0.777 57.346 58.200 -0.129 0.000 1.077 77 S CB 0.510 63.644 63.200 -0.110 0.000 1.075 77 S HN 0.234 nan 8.310 nan 0.000 0.476 78 L N 4.942 126.117 121.223 -0.081 0.000 2.628 78 L HA 0.213 4.551 4.340 -0.003 0.000 0.274 78 L C 0.321 177.180 176.870 -0.020 0.000 1.209 78 L CA 1.099 55.918 54.840 -0.035 0.000 0.930 78 L CB 0.345 42.401 42.059 -0.005 0.000 1.183 78 L HN 0.653 nan 8.230 nan 0.000 0.492 79 Q N 6.594 126.393 119.800 -0.002 0.000 2.221 79 Q HA 0.299 4.638 4.340 -0.003 0.000 0.242 79 Q C -1.605 174.426 176.000 0.052 0.000 0.940 79 Q CA -1.923 53.888 55.803 0.013 0.000 0.896 79 Q CB 0.923 29.664 28.738 0.005 0.000 1.226 79 Q HN 0.419 nan 8.270 nan 0.000 0.463 80 P HA -0.184 nan 4.420 nan 0.000 0.218 80 P C 0.730 178.074 177.300 0.072 0.000 1.148 80 P CA 1.420 64.550 63.100 0.049 0.000 0.822 80 P CB 0.261 31.982 31.700 0.035 0.000 0.784 81 E N -0.988 119.263 120.200 0.086 0.000 2.489 81 E HA -0.053 4.295 4.350 -0.003 0.000 0.193 81 E C 0.386 177.090 176.600 0.174 0.000 1.057 81 E CA 0.494 56.960 56.400 0.110 0.000 0.866 81 E CB -0.552 29.207 29.700 0.099 0.000 0.916 81 E HN 0.231 nan 8.360 nan 0.000 0.500 82 D N 1.293 121.823 120.400 0.216 0.000 2.348 82 D HA 0.130 4.769 4.640 -0.003 0.000 0.211 82 D C 0.745 177.252 176.300 0.345 0.000 0.998 82 D CA 0.007 54.230 54.000 0.372 0.000 0.873 82 D CB 0.302 41.344 40.800 0.405 0.000 0.925 82 D HN 0.277 nan 8.370 nan 0.000 0.524 83 I N 1.605 122.302 120.570 0.211 0.000 2.752 83 I HA 0.119 4.288 4.170 -0.003 0.000 0.286 83 I C 0.708 176.902 176.117 0.128 0.000 1.180 83 I CA 0.254 61.656 61.300 0.171 0.000 1.404 83 I CB 0.071 38.136 38.000 0.109 0.000 1.389 83 I HN -0.069 nan 8.210 nan 0.000 0.549 84 A N 4.642 127.536 122.820 0.124 0.000 2.428 84 A HA 0.641 4.959 4.320 -0.003 0.000 0.304 84 A C -0.776 176.776 177.584 -0.053 0.000 1.085 84 A CA -0.656 51.357 52.037 -0.039 0.000 0.605 84 A CB 0.927 19.785 19.000 -0.237 0.000 1.393 84 A HN 0.418 nan 8.150 nan 0.000 0.541 85 T N 1.023 115.460 114.554 -0.195 0.000 2.779 85 T HA 0.633 4.981 4.350 -0.003 0.000 0.280 85 T C -1.284 173.145 174.700 -0.452 0.000 0.987 85 T CA 0.234 62.206 62.100 -0.213 0.000 0.966 85 T CB 0.308 69.058 68.868 -0.197 0.000 0.933 85 T HN 0.360 nan 8.240 nan 0.000 0.442 86 Y N 1.729 121.863 120.300 -0.276 0.000 2.387 86 Y HA 0.608 5.156 4.550 -0.003 0.000 0.330 86 Y C -0.467 175.256 175.900 -0.294 0.000 1.133 86 Y CA -0.836 57.150 58.100 -0.189 0.000 1.152 86 Y CB 1.242 39.592 38.460 -0.184 0.000 1.215 86 Y HN 0.563 nan 8.280 nan 0.000 0.466 87 Y N 0.640 121.144 120.300 0.339 0.000 2.534 87 Y HA 0.503 5.051 4.550 -0.002 0.000 0.345 87 Y C -0.381 175.540 175.900 0.034 0.000 1.031 87 Y CA -1.617 56.651 58.100 0.281 0.000 1.022 87 Y CB 1.560 40.311 38.460 0.485 0.000 1.292 87 Y HN 0.781 nan 8.280 nan 0.000 0.459 88 c N 1.426 119.925 118.600 -0.168 0.000 2.391 88 c HA 0.863 5.431 4.570 -0.003 0.000 0.339 88 c C -0.675 173.113 174.090 -0.503 0.000 1.205 88 c CA -0.581 55.273 56.329 -0.792 0.000 1.937 88 c CB 1.245 42.859 42.510 -1.494 0.000 2.341 88 c HN 0.916 nan 8.230 nan 0.000 0.516 89 Q N 1.605 121.068 119.800 -0.562 0.000 2.305 89 Q HA 0.482 4.820 4.340 -0.003 0.000 0.271 89 Q C -1.194 174.630 176.000 -0.294 0.000 1.046 89 Q CA -0.158 55.300 55.803 -0.574 0.000 0.798 89 Q CB 2.004 30.261 28.738 -0.801 0.000 1.286 89 Q HN 0.928 nan 8.270 nan 0.000 0.435 90 Q N 1.912 121.583 119.800 -0.215 0.000 2.259 90 Q HA 0.278 4.616 4.340 -0.003 0.000 0.249 90 Q C -0.945 175.062 176.000 0.012 0.000 0.914 90 Q CA -0.118 55.602 55.803 -0.138 0.000 0.904 90 Q CB 0.498 29.158 28.738 -0.129 0.000 1.213 90 Q HN 0.694 nan 8.270 nan 0.000 0.428 91 Y N -0.622 119.640 120.300 -0.064 0.000 2.715 91 Y HA 0.419 4.968 4.550 -0.003 0.000 0.255 91 Y C 0.077 175.902 175.900 -0.125 0.000 1.139 91 Y CA -1.148 56.894 58.100 -0.097 0.000 1.151 91 Y CB -0.170 38.217 38.460 -0.121 0.000 1.201 91 Y HN 0.767 nan 8.280 nan 0.000 0.556 92 D N 1.433 121.766 120.400 -0.111 0.000 2.106 92 D HA 0.000 4.639 4.640 -0.003 0.000 0.203 92 D C 0.076 176.351 176.300 -0.042 0.000 0.977 92 D CA 1.553 55.530 54.000 -0.038 0.000 0.844 92 D CB 0.331 41.206 40.800 0.125 0.000 1.002 92 D HN 0.209 nan 8.370 nan 0.000 0.461 93 T N 0.618 115.164 114.554 -0.015 0.000 2.841 93 T HA 0.415 4.764 4.350 -0.003 0.000 0.283 93 T C -0.683 174.012 174.700 -0.009 0.000 1.000 93 T CA -0.766 61.329 62.100 -0.008 0.000 0.977 93 T CB 1.690 70.561 68.868 0.005 0.000 0.979 93 T HN -0.060 nan 8.240 nan 0.000 0.446 94 L N 5.641 126.859 121.223 -0.010 0.000 2.416 94 L HA 0.365 4.703 4.340 -0.003 0.000 0.272 94 L C -1.543 175.324 176.870 -0.004 0.000 1.161 94 L CA -1.396 53.439 54.840 -0.008 0.000 0.845 94 L CB -0.212 41.840 42.059 -0.011 0.000 1.119 94 L HN 0.460 nan 8.230 nan 0.000 0.464 95 P HA 0.230 nan 4.420 nan 0.000 0.279 95 P C -0.914 176.387 177.300 0.000 0.000 1.252 95 P CA -0.829 62.270 63.100 -0.003 0.000 0.811 95 P CB 0.827 32.526 31.700 -0.003 0.000 1.035 96 L N 1.879 123.102 121.223 0.001 0.000 2.453 96 L HA 0.239 4.578 4.340 -0.003 0.000 0.272 96 L C 1.247 178.120 176.870 0.004 0.000 1.182 96 L CA 1.128 55.966 54.840 -0.005 0.000 0.858 96 L CB -0.425 41.630 42.059 -0.006 0.000 1.120 96 L HN 0.566 nan 8.230 nan 0.000 0.474 97 T N -0.226 114.317 114.554 -0.018 0.000 2.908 97 T HA 0.704 5.052 4.350 -0.003 0.000 0.290 97 T C -0.398 174.294 174.700 -0.013 0.000 1.034 97 T CA -0.688 61.430 62.100 0.029 0.000 1.010 97 T CB 1.222 70.102 68.868 0.021 0.000 1.068 97 T HN 0.066 nan 8.240 nan 0.000 0.481 98 F N 0.256 120.152 119.950 -0.091 0.000 2.483 98 F HA 0.712 5.238 4.527 -0.003 0.000 0.329 98 F C 1.177 176.957 175.800 -0.034 0.000 1.064 98 F CA -0.269 57.676 58.000 -0.093 0.000 0.986 98 F CB 1.732 40.626 39.000 -0.178 0.000 1.218 98 F HN 1.000 nan 8.300 nan 0.000 0.484 99 G N -0.051 108.882 108.800 0.222 0.000 2.557 99 G HA2 0.392 4.351 3.960 -0.003 0.000 0.292 99 G HA3 0.392 4.351 3.960 -0.003 0.000 0.292 99 G C 0.927 176.002 174.900 0.290 0.000 1.237 99 G CA -0.294 44.910 45.100 0.174 0.000 0.978 99 G HN 0.909 nan 8.290 nan 0.000 0.498 100 G N -1.378 107.552 108.800 0.217 0.000 2.625 100 G HA2 0.433 4.392 3.960 -0.003 0.000 0.214 100 G HA3 0.433 4.392 3.960 -0.003 0.000 0.214 100 G C 1.069 176.135 174.900 0.276 0.000 1.132 100 G CA 1.040 46.271 45.100 0.218 0.000 0.782 100 G HN 1.983 nan 8.290 nan 0.000 0.538 101 G N -1.731 107.204 108.800 0.226 0.000 2.733 101 G HA2 0.093 4.052 3.960 -0.003 0.000 0.686 101 G HA3 0.093 4.052 3.960 -0.003 0.000 0.686 101 G C -0.466 174.375 174.900 -0.098 0.000 1.373 101 G CA -0.319 44.629 45.100 -0.253 0.000 0.838 101 G HN 0.737 nan 8.290 nan 0.000 0.588 102 T N 1.173 115.653 114.554 -0.124 0.000 2.847 102 T HA 0.496 4.845 4.350 -0.003 0.000 0.291 102 T C 0.251 174.977 174.700 0.043 0.000 0.998 102 T CA -0.612 61.504 62.100 0.027 0.000 0.967 102 T CB 1.659 70.597 68.868 0.115 0.000 0.954 102 T HN 0.688 nan 8.240 nan 0.000 0.441 103 K N 3.784 124.209 120.400 0.040 0.000 2.183 103 K HA 0.372 4.690 4.320 -0.003 0.000 0.272 103 K C -0.409 176.247 176.600 0.093 0.000 1.113 103 K CA -0.397 55.924 56.287 0.057 0.000 0.949 103 K CB 0.028 32.549 32.500 0.035 0.000 1.365 103 K HN 0.375 nan 8.250 nan 0.000 0.420 104 V N 4.609 124.615 119.914 0.154 0.000 2.439 104 V HA 0.055 4.173 4.120 -0.003 0.000 0.271 104 V C 0.342 176.511 176.094 0.126 0.000 1.040 104 V CA 0.025 62.416 62.300 0.151 0.000 1.002 104 V CB 0.696 32.652 31.823 0.223 0.000 1.000 104 V HN 0.749 nan 8.190 nan 0.000 0.477 105 D N 3.409 123.861 120.400 0.085 0.000 2.419 105 D HA 0.517 5.155 4.640 -0.003 0.000 0.234 105 D C -0.917 175.418 176.300 0.058 0.000 1.014 105 D CA -0.610 53.432 54.000 0.070 0.000 0.919 105 D CB 2.851 43.684 40.800 0.054 0.000 1.366 105 D HN 0.359 nan 8.370 nan 0.000 0.490 106 I N 2.082 122.683 120.570 0.052 0.000 2.392 106 I HA 0.183 4.352 4.170 -0.003 0.000 0.295 106 I C -0.018 176.117 176.117 0.030 0.000 0.985 106 I CA -0.315 61.009 61.300 0.040 0.000 1.221 106 I CB 1.246 39.271 38.000 0.042 0.000 1.366 106 I HN 0.102 nan 8.210 nan 0.000 0.467 107 K N 5.688 126.102 120.400 0.024 0.000 2.132 107 K HA 0.594 4.912 4.320 -0.003 0.000 0.241 107 K C -0.444 176.165 176.600 0.016 0.000 1.000 107 K CA -0.442 55.856 56.287 0.019 0.000 0.911 107 K CB 0.895 33.404 32.500 0.016 0.000 1.093 107 K HN 0.416 nan 8.250 nan 0.000 0.460 108 R N 0.000 120.508 120.500 0.013 0.000 2.786 108 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 108 R CA 0.000 56.107 56.100 0.011 0.000 0.921 108 R CB 0.000 30.307 30.300 0.012 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535