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 2mha_1_D DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNCYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAC RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.238 176.117 0.201 0.000 1.063 1 I CA 0.000 61.350 61.300 0.084 0.000 1.566 1 I CB 0.000 38.041 38.000 0.069 0.000 1.214 2 Q N 1.568 121.471 119.800 0.173 0.000 2.267 2 Q HA 0.631 4.970 4.340 -0.001 0.000 0.255 2 Q C -1.205 174.930 176.000 0.225 0.000 0.923 2 Q CA -0.308 55.627 55.803 0.220 0.000 0.925 2 Q CB 1.332 30.161 28.738 0.152 0.000 1.195 2 Q HN 0.501 nan 8.270 nan 0.000 0.417 3 K N -0.267 120.311 120.400 0.296 0.000 2.556 3 K HA 0.532 4.851 4.320 -0.001 0.000 0.274 3 K C -1.181 175.497 176.600 0.130 0.000 0.966 3 K CA -0.910 55.499 56.287 0.204 0.000 0.865 3 K CB 1.406 34.011 32.500 0.175 0.000 1.444 3 K HN 0.249 nan 8.250 nan 0.000 0.433 4 T N 3.250 117.847 114.554 0.071 0.000 2.889 4 T HA 0.341 4.691 4.350 -0.001 0.000 0.291 4 T C -2.462 172.227 174.700 -0.019 0.000 0.995 4 T CA -1.320 60.777 62.100 -0.005 0.000 1.092 4 T CB 0.899 69.791 68.868 0.040 0.000 0.954 4 T HN 0.431 nan 8.240 nan 0.000 0.506 5 P HA 0.251 nan 4.420 nan 0.000 0.276 5 P C -0.529 176.790 177.300 0.031 0.000 1.243 5 P CA -0.374 62.721 63.100 -0.008 0.000 0.768 5 P CB 0.689 32.310 31.700 -0.132 0.000 0.856 6 Q N 2.225 122.065 119.800 0.067 0.000 2.180 6 Q HA 0.709 5.049 4.340 -0.001 0.000 0.241 6 Q C 0.004 176.043 176.000 0.065 0.000 0.970 6 Q CA -0.370 55.473 55.803 0.066 0.000 0.919 6 Q CB 1.051 29.833 28.738 0.075 0.000 1.222 6 Q HN 0.400 nan 8.270 nan 0.000 0.482 7 I N -0.424 120.201 120.570 0.093 0.000 3.066 7 I HA 0.383 4.553 4.170 -0.001 0.000 0.307 7 I C -1.424 174.817 176.117 0.207 0.000 1.366 7 I CA -0.977 60.395 61.300 0.120 0.000 0.972 7 I CB 2.411 40.469 38.000 0.097 0.000 1.307 7 I HN 0.412 nan 8.210 nan 0.000 0.470 8 Q N 2.390 122.380 119.800 0.317 0.000 2.331 8 Q HA 0.472 4.812 4.340 -0.001 0.000 0.249 8 Q C -1.723 174.578 176.000 0.502 0.000 0.913 8 Q CA -0.595 55.449 55.803 0.402 0.000 0.874 8 Q CB 3.190 32.200 28.738 0.454 0.000 1.384 8 Q HN 0.394 nan 8.270 nan 0.000 0.427 9 V N 3.240 123.363 119.914 0.347 0.000 2.370 9 V HA 0.665 4.784 4.120 -0.001 0.000 0.283 9 V C -0.839 175.436 176.094 0.302 0.000 1.023 9 V CA -0.576 61.825 62.300 0.169 0.000 0.857 9 V CB -0.335 31.567 31.823 0.131 0.000 0.985 9 V HN 0.710 nan 8.190 nan 0.000 0.443 10 Y N 1.639 122.037 120.300 0.164 0.000 2.670 10 Y HA 0.791 5.341 4.550 -0.001 0.000 0.334 10 Y C 0.115 176.092 175.900 0.130 0.000 1.185 10 Y CA -1.261 56.967 58.100 0.213 0.000 1.053 10 Y CB 0.784 39.325 38.460 0.136 0.000 1.298 10 Y HN 0.543 nan 8.280 nan 0.000 0.459 11 S N 0.559 116.475 115.700 0.360 0.000 2.661 11 S HA 0.391 4.860 4.470 -0.001 0.000 0.265 11 S C 0.786 175.549 174.600 0.272 0.000 1.225 11 S CA -0.349 57.978 58.200 0.212 0.000 0.986 11 S CB 1.621 64.988 63.200 0.279 0.000 1.008 11 S HN 0.961 nan 8.310 nan 0.000 0.565 12 R N -0.546 120.078 120.500 0.207 0.000 2.206 12 R HA 0.199 4.538 4.340 -0.001 0.000 0.198 12 R C -0.235 176.121 176.300 0.094 0.000 0.986 12 R CA 0.396 56.608 56.100 0.187 0.000 1.029 12 R CB 0.019 30.425 30.300 0.175 0.000 0.966 12 R HN 0.784 nan 8.270 nan 0.000 0.487 13 H N -0.331 118.771 119.070 0.054 0.000 2.754 13 H HA 0.372 4.927 4.556 -0.001 0.000 0.352 13 H C -2.489 172.882 175.328 0.073 0.000 1.213 13 H CA -2.275 53.795 56.048 0.037 0.000 1.244 13 H CB 1.387 31.145 29.762 -0.006 0.000 1.843 13 H HN -0.024 nan 8.280 nan 0.000 0.587 14 P HA 0.060 nan 4.420 nan 0.000 0.265 14 P C -2.525 174.882 177.300 0.179 0.000 1.222 14 P CA -1.268 61.924 63.100 0.153 0.000 0.767 14 P CB -0.204 31.556 31.700 0.101 0.000 0.801 15 P HA 0.088 nan 4.420 nan 0.000 0.259 15 P C -0.077 177.365 177.300 0.236 0.000 1.635 15 P CA 0.303 63.594 63.100 0.319 0.000 1.199 15 P CB -0.120 31.995 31.700 0.692 0.000 1.850 16 E N 4.009 124.287 120.200 0.128 0.000 1.993 16 E HA 0.073 4.422 4.350 -0.001 0.000 0.271 16 E C 0.406 177.053 176.600 0.078 0.000 1.008 16 E CA -0.799 55.658 56.400 0.095 0.000 0.814 16 E CB 0.044 29.776 29.700 0.054 0.000 1.098 16 E HN 0.364 nan 8.360 nan 0.000 0.407 17 N N 3.590 122.371 118.700 0.135 0.000 2.414 17 N HA 0.035 4.774 4.740 -0.001 0.000 0.268 17 N C 0.291 175.841 175.510 0.066 0.000 1.286 17 N CA 0.493 53.617 53.050 0.123 0.000 0.896 17 N CB 1.011 39.612 38.487 0.191 0.000 1.093 17 N HN 0.587 nan 8.380 nan 0.000 0.480 18 G N 2.134 110.954 108.800 0.033 0.000 2.483 18 G HA2 0.024 3.983 3.960 -0.001 0.000 0.090 18 G HA3 0.024 3.983 3.960 -0.001 0.000 0.090 18 G C -0.990 173.896 174.900 -0.024 0.000 0.984 18 G CA -0.360 44.746 45.100 0.009 0.000 1.325 18 G HN 0.468 nan 8.290 nan 0.000 0.561 19 K N 0.759 121.124 120.400 -0.058 0.000 2.354 19 K HA 0.624 4.944 4.320 -0.001 0.000 0.238 19 K C -2.604 173.891 176.600 -0.176 0.000 1.068 19 K CA -1.845 54.385 56.287 -0.094 0.000 0.925 19 K CB 0.484 32.945 32.500 -0.065 0.000 1.286 19 K HN 0.185 nan 8.250 nan 0.000 0.500 20 P HA -0.061 nan 4.420 nan 0.000 0.265 20 P C -0.290 176.784 177.300 -0.376 0.000 1.167 20 P CA 0.595 63.537 63.100 -0.264 0.000 0.760 20 P CB 0.396 31.983 31.700 -0.189 0.000 0.783 21 N N 1.182 119.576 118.700 -0.510 0.000 3.418 21 N HA 0.519 5.258 4.740 -0.001 0.000 0.316 21 N C -1.639 173.642 175.510 -0.383 0.000 1.601 21 N CA -0.330 52.395 53.050 -0.542 0.000 0.805 21 N CB 1.317 39.382 38.487 -0.704 0.000 1.873 21 N HN 0.072 nan 8.380 nan 0.000 0.615 22 I N 2.132 122.588 120.570 -0.189 0.000 2.534 22 I HA 0.369 4.538 4.170 -0.001 0.000 0.288 22 I C -0.619 175.570 176.117 0.121 0.000 1.077 22 I CA -0.470 60.839 61.300 0.015 0.000 1.051 22 I CB 1.500 39.537 38.000 0.061 0.000 1.234 22 I HN 0.446 nan 8.210 nan 0.000 0.425 23 L N 7.642 128.958 121.223 0.156 0.000 2.334 23 L HA 0.567 4.906 4.340 -0.001 0.000 0.275 23 L C -0.456 176.322 176.870 -0.153 0.000 1.036 23 L CA 0.118 54.878 54.840 -0.132 0.000 0.807 23 L CB 1.015 42.705 42.059 -0.616 0.000 1.231 23 L HN 0.544 nan 8.230 nan 0.000 0.438 24 N N 2.775 121.283 118.700 -0.320 0.000 2.229 24 N HA 0.416 5.155 4.740 -0.001 0.000 0.298 24 N C -1.866 173.419 175.510 -0.377 0.000 1.114 24 N CA -0.583 52.252 53.050 -0.358 0.000 0.776 24 N CB 2.124 40.154 38.487 -0.761 0.000 1.501 24 N HN 0.577 nan 8.380 nan 0.000 0.474 25 C N 2.754 121.968 119.300 -0.143 0.000 2.345 25 C HA 0.490 4.949 4.460 -0.001 0.000 0.323 25 C C -0.985 174.081 174.990 0.127 0.000 1.276 25 C CA -0.588 58.415 59.018 -0.025 0.000 1.543 25 C CB -0.743 27.013 27.740 0.027 0.000 2.211 25 C HN 0.775 nan 8.230 nan 0.000 0.493 26 Y N 5.771 126.117 120.300 0.076 0.000 2.388 26 Y HA 0.594 5.143 4.550 -0.001 0.000 0.328 26 Y C -0.588 175.437 175.900 0.208 0.000 0.963 26 Y CA -0.597 57.621 58.100 0.197 0.000 1.240 26 Y CB 1.070 39.750 38.460 0.367 0.000 1.118 26 Y HN 0.605 nan 8.280 nan 0.000 0.484 27 V N 7.452 127.293 119.914 -0.122 0.000 2.398 27 V HA 0.697 4.816 4.120 -0.001 0.000 0.286 27 V C -0.540 175.502 176.094 -0.086 0.000 1.026 27 V CA 0.289 62.541 62.300 -0.080 0.000 0.868 27 V CB 1.416 33.249 31.823 0.017 0.000 0.982 27 V HN 0.942 nan 8.190 nan 0.000 0.443 28 T N 3.776 118.283 114.554 -0.079 0.000 2.916 28 T HA 0.532 4.882 4.350 -0.001 0.000 0.292 28 T C -0.527 174.267 174.700 0.157 0.000 1.055 28 T CA -0.308 61.766 62.100 -0.043 0.000 1.009 28 T CB 1.639 70.374 68.868 -0.221 0.000 1.118 28 T HN 0.915 nan 8.240 nan 0.000 0.497 29 Q N 1.303 121.159 119.800 0.093 0.000 2.391 29 Q HA -0.122 4.217 4.340 -0.001 0.000 0.351 29 Q C -1.226 174.872 176.000 0.162 0.000 1.308 29 Q CA 0.816 56.668 55.803 0.081 0.000 1.007 29 Q CB -1.675 27.116 28.738 0.090 0.000 1.115 29 Q HN 0.675 nan 8.270 nan 0.000 0.302 30 F N -1.334 118.708 119.950 0.152 0.000 2.628 30 F HA 0.708 5.235 4.527 -0.001 0.000 0.309 30 F C -0.967 175.039 175.800 0.345 0.000 1.108 30 F CA -1.043 56.984 58.000 0.046 0.000 0.971 30 F CB 1.692 40.489 39.000 -0.338 0.000 1.279 30 F HN 0.210 nan 8.300 nan 0.000 0.441 31 H N 3.153 122.477 119.070 0.424 0.000 2.934 31 H HA 0.481 5.036 4.556 -0.001 0.000 0.340 31 H C -3.235 172.356 175.328 0.438 0.000 1.008 31 H CA -1.783 54.524 56.048 0.433 0.000 1.317 31 H CB 3.369 33.314 29.762 0.304 0.000 1.670 31 H HN 0.527 nan 8.280 nan 0.000 0.516 32 P HA 0.310 nan 4.420 nan 0.000 0.286 32 P C -2.572 174.670 177.300 -0.097 0.000 1.292 32 P CA -2.029 60.920 63.100 -0.252 0.000 0.842 32 P CB 1.465 33.058 31.700 -0.179 0.000 1.207 33 P HA 0.093 nan 4.420 nan 0.000 0.253 33 P C -0.174 177.077 177.300 -0.082 0.000 1.260 33 P CA 0.823 63.506 63.100 -0.696 0.000 0.800 33 P CB -0.248 30.570 31.700 -1.470 0.000 1.162 34 H N 0.550 119.507 119.070 -0.188 0.000 2.519 34 H HA 0.591 5.146 4.556 -0.001 0.000 0.316 34 H C -0.406 174.781 175.328 -0.236 0.000 1.065 34 H CA -1.066 54.872 56.048 -0.183 0.000 1.264 34 H CB 0.474 30.126 29.762 -0.183 0.000 1.413 34 H HN -0.048 nan 8.280 nan 0.000 0.465 35 I N 2.259 122.715 120.570 -0.191 0.000 2.752 35 I HA 0.238 4.407 4.170 -0.001 0.000 0.295 35 I C -1.038 174.943 176.117 -0.227 0.000 1.219 35 I CA -0.531 60.602 61.300 -0.278 0.000 1.030 35 I CB 2.094 39.748 38.000 -0.577 0.000 1.259 35 I HN 0.630 nan 8.210 nan 0.000 0.423 36 E N 8.118 128.208 120.200 -0.183 0.000 2.113 36 E HA 0.569 4.918 4.350 -0.001 0.000 0.273 36 E C -1.417 175.121 176.600 -0.103 0.000 0.924 36 E CA -0.705 55.614 56.400 -0.136 0.000 0.764 36 E CB 1.105 30.735 29.700 -0.117 0.000 1.104 36 E HN 0.609 nan 8.360 nan 0.000 0.406 37 I N 1.649 122.172 120.570 -0.078 0.000 2.418 37 I HA 0.438 4.607 4.170 -0.001 0.000 0.287 37 I C -1.283 174.815 176.117 -0.032 0.000 1.008 37 I CA -0.799 60.472 61.300 -0.049 0.000 1.104 37 I CB 1.516 39.497 38.000 -0.032 0.000 1.264 37 I HN 0.515 nan 8.210 nan 0.000 0.438 38 Q N 6.413 126.201 119.800 -0.021 0.000 2.323 38 Q HA 0.631 4.970 4.340 -0.001 0.000 0.271 38 Q C -1.336 174.664 176.000 -0.001 0.000 1.048 38 Q CA -0.887 54.906 55.803 -0.016 0.000 0.792 38 Q CB 3.165 31.890 28.738 -0.022 0.000 1.280 38 Q HN 0.695 nan 8.270 nan 0.000 0.441 39 M N 3.011 122.612 119.600 0.001 0.000 2.363 39 M HA 0.500 4.979 4.480 -0.001 0.000 0.343 39 M C -1.004 175.307 176.300 0.018 0.000 1.165 39 M CA -0.643 54.668 55.300 0.018 0.000 1.046 39 M CB 1.363 33.971 32.600 0.013 0.000 1.648 39 M HN 0.493 nan 8.290 nan 0.000 0.452 40 L N 2.278 123.519 121.223 0.030 0.000 2.345 40 L HA 0.526 4.865 4.340 -0.001 0.000 0.274 40 L C -0.514 176.307 176.870 -0.081 0.000 0.999 40 L CA -0.963 53.869 54.840 -0.013 0.000 0.849 40 L CB 1.026 43.068 42.059 -0.028 0.000 1.220 40 L HN 0.556 nan 8.230 nan 0.000 0.422 41 K N 3.655 123.983 120.400 -0.121 0.000 2.349 41 K HA 0.079 4.398 4.320 -0.001 0.000 0.289 41 K C 0.880 177.307 176.600 -0.288 0.000 1.064 41 K CA 0.272 56.376 56.287 -0.305 0.000 0.947 41 K CB 0.151 32.592 32.500 -0.099 0.000 1.007 41 K HN 0.675 nan 8.250 nan 0.000 0.478 42 N N 3.369 121.810 118.700 -0.432 0.000 2.654 42 N HA -0.314 4.425 4.740 -0.001 0.000 0.248 42 N C 0.308 175.729 175.510 -0.147 0.000 1.116 42 N CA 0.890 53.786 53.050 -0.257 0.000 0.730 42 N CB -0.657 37.710 38.487 -0.200 0.000 1.040 42 N HN 1.026 nan 8.380 nan 0.000 0.548 43 G N -1.203 107.520 108.800 -0.127 0.000 2.296 43 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.188 43 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.188 43 G C -0.252 174.609 174.900 -0.064 0.000 1.000 43 G CA 0.233 45.282 45.100 -0.085 0.000 0.672 43 G HN 0.424 nan 8.290 nan 0.000 0.483 44 K N 0.595 120.957 120.400 -0.065 0.000 2.502 44 K HA 0.468 4.787 4.320 -0.001 0.000 0.257 44 K C -0.047 176.529 176.600 -0.040 0.000 0.938 44 K CA -1.004 55.256 56.287 -0.045 0.000 0.819 44 K CB 2.107 34.584 32.500 -0.038 0.000 1.333 44 K HN 0.123 nan 8.250 nan 0.000 0.434 45 K N 1.859 122.242 120.400 -0.028 0.000 2.508 45 K HA 0.014 4.333 4.320 -0.001 0.000 0.273 45 K C 0.269 176.861 176.600 -0.014 0.000 0.964 45 K CA 0.524 56.799 56.287 -0.020 0.000 0.948 45 K CB 0.066 32.555 32.500 -0.018 0.000 0.917 45 K HN 0.439 nan 8.250 nan 0.000 0.512 46 I N 0.857 121.425 120.570 -0.003 0.000 2.562 46 I HA 0.266 4.435 4.170 -0.001 0.000 0.301 46 I C -1.960 174.156 176.117 -0.002 0.000 1.003 46 I CA -2.392 58.913 61.300 0.008 0.000 1.127 46 I CB 1.533 39.550 38.000 0.028 0.000 1.304 46 I HN 0.444 nan 8.210 nan 0.000 0.446 47 P HA 0.253 nan 4.420 nan 0.000 0.240 47 P C -1.105 176.185 177.300 -0.015 0.000 1.854 47 P CA -0.277 62.817 63.100 -0.010 0.000 1.081 47 P CB -0.240 31.455 31.700 -0.008 0.000 1.646 48 K N -1.258 119.130 120.400 -0.020 0.000 2.664 48 K HA 0.378 4.697 4.320 -0.001 0.000 0.298 48 K C -1.673 174.895 176.600 -0.053 0.000 1.152 48 K CA -0.636 55.628 56.287 -0.038 0.000 1.038 48 K CB 0.513 32.992 32.500 -0.036 0.000 1.342 48 K HN -0.245 nan 8.250 nan 0.000 0.496 49 V N 2.940 122.815 119.914 -0.065 0.000 2.320 49 V HA 0.219 4.339 4.120 -0.001 0.000 0.268 49 V C -0.250 175.771 176.094 -0.120 0.000 1.021 49 V CA -0.615 61.636 62.300 -0.082 0.000 0.813 49 V CB 0.835 32.630 31.823 -0.046 0.000 1.054 49 V HN 0.753 nan 8.190 nan 0.000 0.444 50 E N 3.578 123.638 120.200 -0.233 0.000 2.493 50 E HA 0.125 4.474 4.350 -0.001 0.000 0.255 50 E C -0.373 176.080 176.600 -0.246 0.000 0.999 50 E CA -0.042 56.171 56.400 -0.312 0.000 0.934 50 E CB 0.737 30.108 29.700 -0.549 0.000 0.940 50 E HN 0.388 nan 8.360 nan 0.000 0.473 51 M N 2.199 121.750 119.600 -0.080 0.000 2.209 51 M HA 0.111 4.590 4.480 -0.001 0.000 0.355 51 M C -0.660 175.693 176.300 0.089 0.000 1.171 51 M CA 0.036 55.352 55.300 0.028 0.000 1.069 51 M CB 1.618 34.239 32.600 0.035 0.000 1.622 51 M HN 0.141 nan 8.290 nan 0.000 0.459 52 S N 3.131 118.936 115.700 0.174 0.000 2.448 52 S HA 0.342 4.811 4.470 -0.001 0.000 0.320 52 S C -0.721 173.975 174.600 0.160 0.000 1.071 52 S CA -1.017 57.299 58.200 0.193 0.000 1.113 52 S CB 0.220 63.574 63.200 0.258 0.000 0.972 52 S HN 0.807 nan 8.310 nan 0.000 0.465 53 D N 2.049 122.522 120.400 0.122 0.000 2.088 53 D HA -0.200 4.439 4.640 -0.001 0.000 0.084 53 D C 0.144 176.505 176.300 0.102 0.000 0.930 53 D CA 1.329 55.390 54.000 0.102 0.000 0.372 53 D CB 0.208 41.057 40.800 0.083 0.000 0.803 53 D HN 0.383 nan 8.370 nan 0.000 0.299 54 M N 0.240 119.895 119.600 0.092 0.000 2.478 54 M HA 0.463 4.942 4.480 -0.001 0.000 0.327 54 M C -0.655 175.659 176.300 0.023 0.000 1.187 54 M CA -0.223 55.133 55.300 0.094 0.000 1.022 54 M CB 1.642 34.351 32.600 0.180 0.000 1.629 54 M HN 0.288 nan 8.290 nan 0.000 0.461 55 S N 1.241 116.894 115.700 -0.078 0.000 2.542 55 S HA 0.542 5.011 4.470 -0.001 0.000 0.276 55 S C -1.125 173.224 174.600 -0.418 0.000 1.148 55 S CA -0.849 57.166 58.200 -0.309 0.000 0.886 55 S CB 1.416 64.218 63.200 -0.664 0.000 1.109 55 S HN 0.608 nan 8.310 nan 0.000 0.458 56 F N 0.778 120.440 119.950 -0.480 0.000 2.535 56 F HA 0.965 5.491 4.527 -0.001 0.000 0.367 56 F C 0.244 175.921 175.800 -0.205 0.000 1.096 56 F CA -0.724 56.910 58.000 -0.610 0.000 1.088 56 F CB 0.707 39.186 39.000 -0.868 0.000 1.387 56 F HN 0.604 nan 8.300 nan 0.000 0.494 57 S N -0.765 114.954 115.700 0.032 0.000 2.651 57 S HA 0.321 4.790 4.470 -0.001 0.000 0.279 57 S C 0.225 174.823 174.600 -0.004 0.000 1.148 57 S CA -0.699 57.492 58.200 -0.014 0.000 0.837 57 S CB 1.665 64.932 63.200 0.112 0.000 1.138 57 S HN 0.881 nan 8.310 nan 0.000 0.478 58 K N 1.184 121.510 120.400 -0.123 0.000 2.304 58 K HA -0.213 4.106 4.320 -0.001 0.000 0.204 58 K C 1.397 177.808 176.600 -0.316 0.000 1.044 58 K CA 2.462 58.602 56.287 -0.245 0.000 0.932 58 K CB -0.537 31.835 32.500 -0.214 0.000 0.735 58 K HN 0.721 nan 8.250 nan 0.000 0.468 59 D N -1.944 118.375 120.400 -0.136 0.000 2.277 59 D HA -0.181 4.459 4.640 -0.001 0.000 0.208 59 D C 0.390 176.698 176.300 0.013 0.000 0.962 59 D CA 1.178 55.124 54.000 -0.089 0.000 0.865 59 D CB -0.255 40.547 40.800 0.003 0.000 0.939 59 D HN 0.597 nan 8.370 nan 0.000 0.510 60 W N -0.717 120.602 121.300 0.032 0.000 0.689 60 W HA -0.227 4.433 4.660 -0.001 0.000 0.223 60 W C 0.904 177.361 176.519 -0.103 0.000 0.941 60 W CA 0.139 57.467 57.345 -0.028 0.000 0.346 60 W CB -2.112 27.230 29.460 -0.197 0.000 1.939 60 W HN -0.002 nan 8.180 nan 0.000 1.088 61 S N 0.527 116.322 115.700 0.158 0.000 2.564 61 S HA 0.332 4.801 4.470 -0.001 0.000 0.263 61 S C -0.032 174.475 174.600 -0.155 0.000 1.378 61 S CA 0.227 58.485 58.200 0.096 0.000 0.996 61 S CB 0.209 63.468 63.200 0.099 0.000 0.881 61 S HN 0.088 nan 8.310 nan 0.000 0.555 62 F N 0.786 120.604 119.950 -0.219 0.000 2.557 62 F HA 0.660 5.186 4.527 -0.001 0.000 0.336 62 F C -0.349 175.270 175.800 -0.301 0.000 1.058 62 F CA -0.566 57.190 58.000 -0.406 0.000 0.988 62 F CB 1.547 40.027 39.000 -0.868 0.000 1.275 62 F HN 0.618 nan 8.300 nan 0.000 0.488 63 Y N 0.380 120.697 120.300 0.028 0.000 2.521 63 Y HA 0.745 5.294 4.550 -0.001 0.000 0.332 63 Y C -1.849 174.175 175.900 0.206 0.000 1.121 63 Y CA -1.689 56.456 58.100 0.075 0.000 1.037 63 Y CB 1.202 39.692 38.460 0.049 0.000 1.330 63 Y HN 0.665 nan 8.280 nan 0.000 0.452 64 I N 4.929 125.732 120.570 0.389 0.000 2.692 64 I HA 0.445 4.614 4.170 -0.001 0.000 0.293 64 I C -1.980 174.323 176.117 0.309 0.000 1.200 64 I CA -1.173 60.322 61.300 0.325 0.000 1.036 64 I CB 2.007 40.181 38.000 0.290 0.000 1.258 64 I HN 0.911 nan 8.210 nan 0.000 0.421 65 L N 8.133 129.563 121.223 0.344 0.000 2.321 65 L HA 0.672 5.011 4.340 -0.001 0.000 0.272 65 L C -0.261 176.806 176.870 0.329 0.000 1.050 65 L CA -0.096 54.973 54.840 0.381 0.000 0.893 65 L CB 0.703 42.998 42.059 0.393 0.000 1.272 65 L HN 0.823 nan 8.230 nan 0.000 0.435 66 A N 4.440 127.406 122.820 0.243 0.000 2.286 66 A HA 0.633 4.952 4.320 -0.001 0.000 0.286 66 A C -0.765 176.962 177.584 0.240 0.000 1.097 66 A CA -0.204 51.955 52.037 0.203 0.000 0.821 66 A CB 0.346 19.393 19.000 0.080 0.000 1.076 66 A HN 0.944 nan 8.150 nan 0.000 0.490 67 H N -1.927 117.148 119.070 0.008 0.000 3.038 67 H HA 0.756 5.311 4.556 -0.001 0.000 0.362 67 H C -0.945 174.381 175.328 -0.004 0.000 1.167 67 H CA -0.715 55.325 56.048 -0.014 0.000 1.197 67 H CB 1.514 31.279 29.762 0.003 0.000 1.840 67 H HN 0.450 nan 8.280 nan 0.000 0.540 68 T N 1.282 115.872 114.554 0.060 0.000 2.906 68 T HA 0.190 4.540 4.350 -0.001 0.000 0.295 68 T C 0.185 174.943 174.700 0.098 0.000 1.061 68 T CA -0.959 61.164 62.100 0.039 0.000 1.000 68 T CB 1.984 70.865 68.868 0.022 0.000 1.103 68 T HN 0.776 nan 8.240 nan 0.000 0.486 69 E N 1.465 121.712 120.200 0.077 0.000 2.304 69 E HA 0.178 4.527 4.350 -0.001 0.000 0.212 69 E C 0.262 176.882 176.600 0.033 0.000 1.185 69 E CA -0.334 56.092 56.400 0.043 0.000 1.326 69 E CB -0.158 29.548 29.700 0.010 0.000 1.283 69 E HN 0.528 nan 8.360 nan 0.000 0.440 70 F N -0.130 119.746 119.950 -0.124 0.000 2.686 70 F HA 0.028 4.555 4.527 -0.001 0.000 0.296 70 F C 0.173 175.897 175.800 -0.127 0.000 1.239 70 F CA -0.070 57.855 58.000 -0.126 0.000 1.332 70 F CB 0.112 38.959 39.000 -0.254 0.000 1.168 70 F HN -0.302 nan 8.300 nan 0.000 0.576 71 T N 2.333 116.705 114.554 -0.304 0.000 3.170 71 T HA 0.347 4.696 4.350 -0.001 0.000 0.315 71 T C -2.809 171.845 174.700 -0.077 0.000 0.967 71 T CA -0.984 60.887 62.100 -0.382 0.000 1.024 71 T CB 1.442 70.237 68.868 -0.121 0.000 1.018 71 T HN 0.415 nan 8.240 nan 0.000 0.449 72 P HA 0.370 nan 4.420 nan 0.000 0.269 72 P C -0.679 176.823 177.300 0.336 0.000 1.215 72 P CA -0.214 63.124 63.100 0.398 0.000 0.780 72 P CB 0.379 32.376 31.700 0.494 0.000 0.898 73 T N 0.011 114.827 114.554 0.437 0.000 3.355 73 T HA 0.096 4.445 4.350 -0.001 0.000 0.324 73 T C 0.662 175.529 174.700 0.278 0.000 0.932 73 T CA -0.282 61.990 62.100 0.287 0.000 1.032 73 T CB 1.132 70.132 68.868 0.220 0.000 1.027 73 T HN 0.316 nan 8.240 nan 0.000 0.456 74 E N 2.343 122.669 120.200 0.209 0.000 2.395 74 E HA -0.289 4.061 4.350 -0.001 0.000 0.214 74 E C 2.003 178.679 176.600 0.126 0.000 1.076 74 E CA 2.665 59.154 56.400 0.149 0.000 0.855 74 E CB -0.202 29.558 29.700 0.101 0.000 0.745 74 E HN 0.802 nan 8.360 nan 0.000 0.485 75 T N -1.767 112.863 114.554 0.126 0.000 2.698 75 T HA -0.103 4.246 4.350 -0.001 0.000 0.260 75 T C 0.755 175.512 174.700 0.095 0.000 1.044 75 T CA 0.895 63.050 62.100 0.092 0.000 1.149 75 T CB -0.469 68.442 68.868 0.071 0.000 0.864 75 T HN 0.109 nan 8.240 nan 0.000 0.419 76 D N 1.094 121.569 120.400 0.125 0.000 1.998 76 D HA 0.322 4.961 4.640 -0.001 0.000 0.237 76 D C 0.219 176.569 176.300 0.083 0.000 1.289 76 D CA 0.798 54.849 54.000 0.085 0.000 0.939 76 D CB -0.221 40.656 40.800 0.130 0.000 1.437 76 D HN 0.452 nan 8.370 nan 0.000 0.544 77 T N -1.770 112.760 114.554 -0.039 0.000 2.886 77 T HA 0.490 4.839 4.350 -0.001 0.000 0.330 77 T C -1.957 172.595 174.700 -0.246 0.000 1.488 77 T CA -0.494 61.619 62.100 0.021 0.000 1.054 77 T CB 0.358 69.225 68.868 -0.003 0.000 1.348 77 T HN 0.224 nan 8.240 nan 0.000 0.489 78 Y N 0.653 121.091 120.300 0.230 0.000 2.470 78 Y HA 0.756 5.305 4.550 -0.001 0.000 0.341 78 Y C 0.104 176.142 175.900 0.230 0.000 1.021 78 Y CA -0.465 57.730 58.100 0.158 0.000 1.025 78 Y CB 2.251 40.791 38.460 0.132 0.000 1.266 78 Y HN 0.944 nan 8.280 nan 0.000 0.448 79 A N 0.715 123.696 122.820 0.269 0.000 2.533 79 A HA 0.801 5.121 4.320 -0.001 0.000 0.293 79 A C -1.657 176.008 177.584 0.135 0.000 1.228 79 A CA -0.670 51.502 52.037 0.224 0.000 0.689 79 A CB 1.533 20.627 19.000 0.157 0.000 1.303 79 A HN 0.850 nan 8.150 nan 0.000 0.444 80 C N 1.106 120.474 119.300 0.112 0.000 3.384 80 C HA 0.454 4.913 4.460 -0.001 0.000 0.294 80 C C -0.209 174.811 174.990 0.050 0.000 1.062 80 C CA -0.581 58.476 59.018 0.066 0.000 1.325 80 C CB -1.246 26.527 27.740 0.055 0.000 1.793 80 C HN 0.769 nan 8.230 nan 0.000 0.563 81 R N 2.144 122.662 120.500 0.030 0.000 2.522 81 R HA 0.377 4.716 4.340 -0.001 0.000 0.284 81 R C 0.127 176.425 176.300 -0.003 0.000 1.032 81 R CA 0.358 56.466 56.100 0.014 0.000 1.049 81 R CB 0.823 31.123 30.300 0.000 0.000 0.956 81 R HN 0.678 nan 8.270 nan 0.000 0.422 82 V N 0.341 120.249 119.914 -0.010 0.000 2.604 82 V HA 0.564 4.683 4.120 -0.001 0.000 0.305 82 V C -0.795 175.277 176.094 -0.037 0.000 1.043 82 V CA -1.062 61.213 62.300 -0.041 0.000 0.888 82 V CB 1.831 33.615 31.823 -0.066 0.000 0.995 82 V HN 0.617 nan 8.190 nan 0.000 0.429 83 K N 3.787 124.154 120.400 -0.055 0.000 2.483 83 K HA 0.546 4.865 4.320 -0.001 0.000 0.256 83 K C -1.175 175.401 176.600 -0.040 0.000 0.961 83 K CA -0.289 55.974 56.287 -0.039 0.000 0.873 83 K CB 0.726 33.196 32.500 -0.049 0.000 1.107 83 K HN 1.050 nan 8.250 nan 0.000 0.432 84 H N 2.987 121.986 119.070 -0.118 0.000 2.679 84 H HA 0.221 4.777 4.556 -0.001 0.000 0.360 84 H C -0.374 174.918 175.328 -0.060 0.000 1.105 84 H CA -0.335 55.637 56.048 -0.126 0.000 1.196 84 H CB 1.813 31.476 29.762 -0.165 0.000 1.636 84 H HN 0.752 nan 8.280 nan 0.000 0.531 85 D N 2.145 122.359 120.400 -0.309 0.000 2.230 85 D HA -0.254 4.385 4.640 -0.001 0.000 0.189 85 D C 1.772 178.096 176.300 0.040 0.000 1.006 85 D CA 2.830 56.739 54.000 -0.151 0.000 0.853 85 D CB -0.060 40.604 40.800 -0.228 0.000 0.959 85 D HN 0.518 nan 8.370 nan 0.000 0.449 86 S N -0.236 115.589 115.700 0.209 0.000 2.448 86 S HA -0.222 4.248 4.470 -0.001 0.000 0.247 86 S C 1.039 175.731 174.600 0.153 0.000 1.033 86 S CA 1.184 59.529 58.200 0.241 0.000 1.003 86 S CB -0.676 62.745 63.200 0.369 0.000 0.786 86 S HN 0.460 nan 8.310 nan 0.000 0.495 87 M N -1.087 118.600 119.600 0.145 0.000 2.142 87 M HA 0.804 5.284 4.480 -0.001 0.000 0.299 87 M C 0.582 176.912 176.300 0.050 0.000 0.960 87 M CA -0.677 54.673 55.300 0.083 0.000 0.920 87 M CB 1.705 34.349 32.600 0.073 0.000 1.541 87 M HN -0.058 nan 8.290 nan 0.000 0.429 88 A N 3.842 126.683 122.820 0.035 0.000 2.007 88 A HA -0.159 4.160 4.320 -0.001 0.000 0.214 88 A C 0.525 178.116 177.584 0.012 0.000 1.302 88 A CA 1.704 53.753 52.037 0.019 0.000 0.770 88 A CB -0.877 18.134 19.000 0.019 0.000 0.831 88 A HN 0.920 nan 8.150 nan 0.000 0.491 89 E N 0.844 121.051 120.200 0.013 0.000 2.313 89 E HA 0.431 4.781 4.350 -0.001 0.000 0.272 89 E C -2.489 174.117 176.600 0.009 0.000 1.038 89 E CA -2.149 54.255 56.400 0.007 0.000 0.863 89 E CB 0.250 29.953 29.700 0.006 0.000 1.060 89 E HN 0.311 nan 8.360 nan 0.000 0.402 90 P HA -0.087 nan 4.420 nan 0.000 0.263 90 P C -0.827 176.479 177.300 0.011 0.000 1.175 90 P CA 0.233 63.334 63.100 0.002 0.000 0.761 90 P CB 0.410 32.106 31.700 -0.007 0.000 0.794 91 K N 2.014 122.424 120.400 0.016 0.000 2.248 91 K HA 0.321 4.641 4.320 -0.001 0.000 0.281 91 K C -0.423 176.197 176.600 0.034 0.000 1.054 91 K CA -0.143 56.161 56.287 0.028 0.000 0.903 91 K CB 0.342 32.862 32.500 0.033 0.000 1.077 91 K HN 0.318 nan 8.250 nan 0.000 0.474 92 T N 3.306 117.886 114.554 0.043 0.000 2.794 92 T HA 0.451 4.800 4.350 -0.001 0.000 0.280 92 T C -0.889 173.873 174.700 0.103 0.000 0.987 92 T CA -0.657 61.479 62.100 0.060 0.000 0.993 92 T CB 1.159 70.050 68.868 0.039 0.000 0.939 92 T HN 0.258 nan 8.240 nan 0.000 0.449 93 V N 3.646 123.643 119.914 0.137 0.000 3.001 93 V HA 0.740 4.860 4.120 -0.001 0.000 0.314 93 V C -1.202 175.063 176.094 0.284 0.000 1.099 93 V CA -1.117 61.300 62.300 0.196 0.000 0.989 93 V CB 1.874 33.780 31.823 0.139 0.000 1.040 93 V HN 0.905 nan 8.190 nan 0.000 0.434 94 Y N -0.156 120.205 120.300 0.101 0.000 2.562 94 Y HA 0.645 5.195 4.550 -0.001 0.000 0.345 94 Y C -1.161 174.861 175.900 0.204 0.000 1.045 94 Y CA -1.895 56.288 58.100 0.138 0.000 1.028 94 Y CB 1.233 39.758 38.460 0.108 0.000 1.297 94 Y HN 0.689 nan 8.280 nan 0.000 0.463 95 W N 6.046 127.342 121.300 -0.007 0.000 2.858 95 W HA 0.159 4.818 4.660 -0.002 0.000 0.382 95 W C -0.379 175.996 176.519 -0.239 0.000 1.324 95 W CA 0.007 57.290 57.345 -0.104 0.000 1.444 95 W CB -0.170 29.257 29.460 -0.054 0.000 1.577 95 W HN 0.624 nan 8.180 nan 0.000 0.532 96 D N 4.853 124.920 120.400 -0.555 0.000 2.295 96 D HA 0.064 4.703 4.640 -0.001 0.000 0.248 96 D C 1.396 177.292 176.300 -0.674 0.000 1.154 96 D CA -0.118 53.523 54.000 -0.597 0.000 0.857 96 D CB 0.921 41.474 40.800 -0.411 0.000 1.117 96 D HN 0.511 nan 8.370 nan 0.000 0.468 97 R N 2.602 122.629 120.500 -0.789 0.000 2.070 97 R HA -0.173 4.166 4.340 -0.001 0.000 0.233 97 R C -0.145 175.982 176.300 -0.290 0.000 1.137 97 R CA 1.554 57.172 56.100 -0.803 0.000 0.945 97 R CB 0.094 29.986 30.300 -0.679 0.000 0.845 97 R HN 0.468 nan 8.270 nan 0.000 0.430 98 D N -0.031 120.251 120.400 -0.197 0.000 2.973 98 D HA 0.238 4.877 4.640 -0.001 0.000 0.263 98 D C 0.047 176.305 176.300 -0.070 0.000 1.266 98 D CA 0.031 53.980 54.000 -0.085 0.000 0.975 98 D CB 0.611 41.375 40.800 -0.060 0.000 1.032 98 D HN 0.059 nan 8.370 nan 0.000 0.510 99 M N 0.000 119.566 119.600 -0.057 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 99 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411