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 1hsa_1_E DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 0.000 176.103 176.117 -0.023 0.000 1.063 1 I CA 0.000 61.252 61.300 -0.080 0.000 1.566 1 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 2 Q N 5.833 125.668 119.800 0.059 0.000 2.309 2 Q HA 0.707 5.046 4.340 -0.001 0.000 0.264 2 Q C -1.116 174.995 176.000 0.185 0.000 1.008 2 Q CA -0.978 54.919 55.803 0.158 0.000 0.853 2 Q CB 2.568 31.385 28.738 0.132 0.000 1.314 2 Q HN 0.504 nan 8.270 nan 0.000 0.448 3 R N 0.759 121.430 120.500 0.286 0.000 2.532 3 R HA 0.347 4.687 4.340 -0.001 0.000 0.297 3 R C -0.617 175.840 176.300 0.262 0.000 0.984 3 R CA -0.541 55.701 56.100 0.236 0.000 0.884 3 R CB 2.195 32.623 30.300 0.213 0.000 1.182 3 R HN 0.455 nan 8.270 nan 0.000 0.442 4 T N 3.614 118.275 114.554 0.178 0.000 2.913 4 T HA 0.278 4.628 4.350 -0.001 0.000 0.297 4 T C -2.123 172.609 174.700 0.054 0.000 1.029 4 T CA -1.680 60.491 62.100 0.118 0.000 1.104 4 T CB 0.675 69.607 68.868 0.107 0.000 0.964 4 T HN 0.316 nan 8.240 nan 0.000 0.532 5 P HA 0.230 nan 4.420 nan 0.000 0.276 5 P C -0.764 176.540 177.300 0.007 0.000 1.230 5 P CA -0.336 62.748 63.100 -0.028 0.000 0.776 5 P CB 0.533 32.054 31.700 -0.299 0.000 0.888 6 K N 2.933 123.364 120.400 0.052 0.000 2.270 6 K HA 0.440 4.760 4.320 -0.001 0.000 0.276 6 K C 0.091 176.710 176.600 0.031 0.000 1.023 6 K CA -0.261 56.054 56.287 0.048 0.000 0.955 6 K CB 0.379 32.918 32.500 0.066 0.000 0.975 6 K HN 0.467 nan 8.250 nan 0.000 0.471 7 I N 2.402 123.005 120.570 0.055 0.000 2.534 7 I HA 0.181 4.350 4.170 -0.001 0.000 0.288 7 I C -0.752 175.456 176.117 0.152 0.000 1.077 7 I CA -0.668 60.678 61.300 0.078 0.000 1.051 7 I CB 2.026 40.049 38.000 0.038 0.000 1.234 7 I HN 0.431 nan 8.210 nan 0.000 0.425 8 Q N 5.180 125.135 119.800 0.258 0.000 2.337 8 Q HA 0.673 5.012 4.340 -0.001 0.000 0.270 8 Q C -1.382 174.892 176.000 0.455 0.000 1.043 8 Q CA -0.875 55.128 55.803 0.333 0.000 0.794 8 Q CB 3.622 32.565 28.738 0.342 0.000 1.281 8 Q HN 0.402 nan 8.270 nan 0.000 0.446 9 V N 3.438 123.603 119.914 0.418 0.000 2.448 9 V HA 0.662 4.781 4.120 -0.001 0.000 0.295 9 V C -1.033 175.381 176.094 0.533 0.000 1.025 9 V CA -0.727 61.773 62.300 0.332 0.000 0.859 9 V CB 0.465 32.441 31.823 0.256 0.000 0.988 9 V HN 0.777 nan 8.190 nan 0.000 0.431 10 Y N 1.417 121.835 120.300 0.198 0.000 2.741 10 Y HA 0.725 5.275 4.550 -0.000 0.000 0.339 10 Y C -0.392 175.549 175.900 0.069 0.000 1.226 10 Y CA -1.227 57.045 58.100 0.286 0.000 1.072 10 Y CB 0.790 39.370 38.460 0.201 0.000 1.331 10 Y HN 0.575 nan 8.280 nan 0.000 0.453 11 S N 0.845 116.722 115.700 0.296 0.000 2.617 11 S HA 0.459 4.928 4.470 -0.001 0.000 0.283 11 S C 0.740 175.438 174.600 0.163 0.000 1.189 11 S CA -0.512 57.766 58.200 0.129 0.000 1.036 11 S CB 2.197 65.596 63.200 0.333 0.000 1.014 11 S HN 1.021 nan 8.310 nan 0.000 0.522 12 R N 0.493 121.014 120.500 0.034 0.000 2.075 12 R HA -0.033 4.306 4.340 -0.001 0.000 0.232 12 R C 0.001 176.119 176.300 -0.303 0.000 1.126 12 R CA 1.135 57.150 56.100 -0.142 0.000 0.963 12 R CB -0.112 30.024 30.300 -0.273 0.000 0.858 12 R HN 0.761 nan 8.270 nan 0.000 0.435 13 H N -0.495 118.684 119.070 0.181 0.000 2.621 13 H HA 0.362 4.917 4.556 -0.001 0.000 0.360 13 H C -2.342 173.077 175.328 0.151 0.000 1.163 13 H CA -3.025 53.104 56.048 0.136 0.000 1.194 13 H CB 1.222 31.045 29.762 0.101 0.000 1.649 13 H HN -0.015 nan 8.280 nan 0.000 0.532 14 P HA -0.020 nan 4.420 nan 0.000 0.263 14 P C -0.536 176.881 177.300 0.195 0.000 1.175 14 P CA 0.235 63.453 63.100 0.198 0.000 0.761 14 P CB 0.406 32.191 31.700 0.141 0.000 0.794 15 A N 3.155 126.118 122.820 0.238 0.000 2.477 15 A HA 0.207 4.526 4.320 -0.001 0.000 0.246 15 A C 0.239 177.895 177.584 0.121 0.000 1.078 15 A CA 0.225 52.397 52.037 0.224 0.000 0.770 15 A CB -0.225 19.031 19.000 0.426 0.000 1.011 15 A HN 0.587 nan 8.150 nan 0.000 0.494 16 E N 2.748 122.978 120.200 0.050 0.000 2.283 16 E HA 0.175 4.524 4.350 -0.001 0.000 0.258 16 E C -1.017 175.578 176.600 -0.008 0.000 0.893 16 E CA -0.800 55.615 56.400 0.025 0.000 0.798 16 E CB 0.637 30.343 29.700 0.011 0.000 1.242 16 E HN 0.762 nan 8.360 nan 0.000 0.414 17 N N 2.088 120.798 118.700 0.016 0.000 2.356 17 N HA 0.061 4.800 4.740 -0.001 0.000 0.252 17 N C 1.020 176.518 175.510 -0.020 0.000 1.241 17 N CA 1.744 54.799 53.050 0.007 0.000 0.861 17 N CB 1.042 39.550 38.487 0.034 0.000 1.075 17 N HN 0.914 nan 8.380 nan 0.000 0.461 18 G N 0.889 109.664 108.800 -0.041 0.000 2.253 18 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.251 18 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.251 18 G C -0.152 174.705 174.900 -0.072 0.000 0.998 18 G CA 0.120 45.194 45.100 -0.044 0.000 0.621 18 G HN 0.494 nan 8.290 nan 0.000 0.524 19 K N 2.046 122.388 120.400 -0.096 0.000 2.263 19 K HA 0.530 4.850 4.320 -0.001 0.000 0.272 19 K C 0.759 177.247 176.600 -0.188 0.000 1.033 19 K CA 0.208 56.430 56.287 -0.108 0.000 0.884 19 K CB 1.583 34.040 32.500 -0.070 0.000 1.107 19 K HN 0.591 nan 8.250 nan 0.000 0.460 20 S N 2.854 118.444 115.700 -0.182 0.000 2.569 20 S HA 0.180 4.649 4.470 -0.001 0.000 0.274 20 S C 0.345 174.791 174.600 -0.255 0.000 1.353 20 S CA -0.277 57.766 58.200 -0.261 0.000 1.023 20 S CB 0.819 63.902 63.200 -0.195 0.000 0.876 20 S HN 0.736 nan 8.310 nan 0.000 0.540 21 N N -0.763 117.714 118.700 -0.372 0.000 3.387 21 N HA 0.450 5.190 4.740 -0.001 0.000 0.294 21 N C -2.288 173.026 175.510 -0.327 0.000 1.519 21 N CA -0.775 52.156 53.050 -0.198 0.000 0.875 21 N CB 0.607 38.927 38.487 -0.279 0.000 1.657 21 N HN 0.574 nan 8.380 nan 0.000 0.527 22 F N 0.826 120.889 119.950 0.188 0.000 2.507 22 F HA 0.536 5.062 4.527 -0.001 0.000 0.325 22 F C -0.042 175.738 175.800 -0.035 0.000 1.116 22 F CA -0.742 57.343 58.000 0.142 0.000 0.930 22 F CB 1.591 40.610 39.000 0.031 0.000 1.146 22 F HN 0.244 nan 8.300 nan 0.000 0.447 23 L N 4.801 125.839 121.223 -0.309 0.000 2.264 23 L HA 0.490 4.830 4.340 -0.001 0.000 0.289 23 L C -0.832 175.809 176.870 -0.382 0.000 1.044 23 L CA -0.152 54.175 54.840 -0.854 0.000 0.807 23 L CB 0.234 41.410 42.059 -1.472 0.000 1.192 23 L HN 0.456 nan 8.230 nan 0.000 0.425 24 N N 3.465 121.872 118.700 -0.489 0.000 2.361 24 N HA 0.427 5.166 4.740 -0.001 0.000 0.302 24 N C -1.419 173.868 175.510 -0.370 0.000 1.074 24 N CA -0.319 52.463 53.050 -0.447 0.000 0.850 24 N CB 1.864 39.777 38.487 -0.957 0.000 1.228 24 N HN 0.579 nan 8.380 nan 0.000 0.491 25 c N 3.446 122.018 118.600 -0.047 0.000 2.346 25 c HA 0.448 5.017 4.570 -0.001 0.000 0.326 25 c C -1.134 173.132 174.090 0.295 0.000 1.224 25 c CA -0.741 55.645 56.329 0.094 0.000 1.408 25 c CB -1.095 41.450 42.510 0.059 0.000 2.089 25 c HN 0.680 nan 8.230 nan 0.000 0.456 26 Y N 6.724 127.169 120.300 0.243 0.000 2.342 26 Y HA 0.605 5.154 4.550 -0.001 0.000 0.338 26 Y C -0.202 175.855 175.900 0.262 0.000 0.965 26 Y CA -0.686 57.596 58.100 0.302 0.000 1.159 26 Y CB 1.269 39.956 38.460 0.379 0.000 1.157 26 Y HN 0.651 nan 8.280 nan 0.000 0.486 27 V N 3.623 123.512 119.914 -0.043 0.000 2.459 27 V HA 0.945 5.064 4.120 -0.001 0.000 0.295 27 V C -0.508 175.550 176.094 -0.060 0.000 1.029 27 V CA -0.272 61.987 62.300 -0.069 0.000 0.874 27 V CB 0.829 32.599 31.823 -0.089 0.000 0.985 27 V HN 0.857 nan 8.190 nan 0.000 0.438 28 S N 1.663 117.374 115.700 0.019 0.000 2.625 28 S HA 0.854 5.323 4.470 -0.001 0.000 0.271 28 S C 0.569 175.305 174.600 0.226 0.000 1.161 28 S CA -0.033 58.232 58.200 0.109 0.000 0.820 28 S CB 1.216 64.286 63.200 -0.216 0.000 1.137 28 S HN 2.628 nan 8.310 nan 0.000 0.470 29 G N 0.288 109.173 108.800 0.143 0.000 2.147 29 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.244 29 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.244 29 G C -0.267 174.734 174.900 0.167 0.000 1.005 29 G CA 0.564 45.734 45.100 0.117 0.000 0.713 29 G HN 1.711 nan 8.290 nan 0.000 0.515 30 F N -0.824 119.169 119.950 0.071 0.000 2.523 30 F HA 0.916 5.442 4.527 -0.001 0.000 0.329 30 F C -0.105 175.843 175.800 0.247 0.000 1.061 30 F CA -1.941 56.083 58.000 0.040 0.000 0.967 30 F CB 1.667 40.530 39.000 -0.228 0.000 1.218 30 F HN 0.180 nan 8.300 nan 0.000 0.480 31 H N 1.842 121.176 119.070 0.440 0.000 3.137 31 H HA 0.338 4.893 4.556 -0.001 0.000 0.336 31 H C -3.094 172.528 175.328 0.490 0.000 1.055 31 H CA -1.686 54.626 56.048 0.439 0.000 1.349 31 H CB 3.029 32.909 29.762 0.196 0.000 1.939 31 H HN 0.523 nan 8.280 nan 0.000 0.487 32 P HA 0.024 nan 4.420 nan 0.000 0.277 32 P C 0.694 178.206 177.300 0.352 0.000 1.276 32 P CA -0.069 63.286 63.100 0.427 0.000 0.788 32 P CB 0.984 32.843 31.700 0.265 0.000 1.114 33 S N -2.040 113.591 115.700 -0.115 0.000 2.428 33 S HA -0.096 4.373 4.470 -0.001 0.000 0.230 33 S C 0.801 175.440 174.600 0.065 0.000 1.014 33 S CA 0.450 58.406 58.200 -0.406 0.000 0.957 33 S CB -0.965 61.538 63.200 -1.161 0.000 0.784 33 S HN 0.506 nan 8.310 nan 0.000 0.499 34 D N 1.352 121.787 120.400 0.059 0.000 2.434 34 D HA 0.347 4.987 4.640 -0.001 0.000 0.252 34 D C -0.499 175.877 176.300 0.126 0.000 1.185 34 D CA 0.240 54.270 54.000 0.049 0.000 0.886 34 D CB 0.099 40.897 40.800 -0.002 0.000 1.148 34 D HN 0.481 nan 8.370 nan 0.000 0.483 35 I N 1.992 122.594 120.570 0.052 0.000 2.908 35 I HA 0.267 4.436 4.170 -0.001 0.000 0.300 35 I C -1.575 174.496 176.117 -0.076 0.000 1.385 35 I CA -0.730 60.555 61.300 -0.025 0.000 1.004 35 I CB 2.033 39.873 38.000 -0.268 0.000 1.309 35 I HN 0.314 nan 8.210 nan 0.000 0.449 36 E N 5.263 125.388 120.200 -0.124 0.000 2.210 36 E HA 0.678 5.027 4.350 -0.001 0.000 0.266 36 E C -1.946 174.495 176.600 -0.265 0.000 0.883 36 E CA -0.643 55.668 56.400 -0.148 0.000 0.761 36 E CB 2.170 31.810 29.700 -0.100 0.000 1.156 36 E HN 0.388 nan 8.360 nan 0.000 0.412 37 V N 4.388 124.047 119.914 -0.425 0.000 2.638 37 V HA 0.415 4.534 4.120 -0.001 0.000 0.306 37 V C -0.828 174.992 176.094 -0.456 0.000 1.052 37 V CA -0.892 61.044 62.300 -0.606 0.000 0.885 37 V CB 2.015 33.071 31.823 -1.279 0.000 0.999 37 V HN 0.712 nan 8.190 nan 0.000 0.424 38 D N 3.838 124.074 120.400 -0.273 0.000 2.619 38 D HA 0.589 5.228 4.640 -0.001 0.000 0.241 38 D C -0.895 175.339 176.300 -0.110 0.000 1.087 38 D CA -0.336 53.571 54.000 -0.155 0.000 0.851 38 D CB 3.056 43.797 40.800 -0.100 0.000 1.474 38 D HN 0.300 nan 8.370 nan 0.000 0.478 39 L N 1.862 123.046 121.223 -0.064 0.000 2.295 39 L HA 0.488 4.827 4.340 -0.001 0.000 0.285 39 L C -0.361 176.505 176.870 -0.008 0.000 1.035 39 L CA -0.668 54.153 54.840 -0.032 0.000 0.806 39 L CB 1.212 43.252 42.059 -0.031 0.000 1.214 39 L HN 0.123 nan 8.230 nan 0.000 0.426 40 L N 3.833 125.062 121.223 0.009 0.000 2.346 40 L HA 0.529 4.868 4.340 -0.001 0.000 0.276 40 L C -0.300 176.545 176.870 -0.042 0.000 1.006 40 L CA -0.638 54.196 54.840 -0.011 0.000 0.817 40 L CB 2.045 44.093 42.059 -0.018 0.000 1.272 40 L HN 0.512 nan 8.230 nan 0.000 0.421 41 K N 3.627 123.961 120.400 -0.110 0.000 2.449 41 K HA 0.265 4.585 4.320 -0.001 0.000 0.257 41 K C -0.466 176.010 176.600 -0.206 0.000 0.989 41 K CA -0.429 55.679 56.287 -0.298 0.000 0.916 41 K CB 0.502 32.879 32.500 -0.205 0.000 1.136 41 K HN 0.631 nan 8.250 nan 0.000 0.439 42 N N 3.233 121.800 118.700 -0.222 0.000 2.740 42 N HA -0.202 4.537 4.740 -0.001 0.000 0.248 42 N C 0.539 176.005 175.510 -0.073 0.000 1.062 42 N CA 1.420 54.395 53.050 -0.124 0.000 0.704 42 N CB -1.345 37.077 38.487 -0.109 0.000 0.968 42 N HN 1.094 nan 8.380 nan 0.000 0.547 43 G N -1.180 107.583 108.800 -0.062 0.000 2.253 43 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.251 43 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.251 43 G C -0.136 174.742 174.900 -0.036 0.000 0.998 43 G CA 0.679 45.756 45.100 -0.038 0.000 0.621 43 G HN 0.552 nan 8.290 nan 0.000 0.524 44 E N 0.543 120.717 120.200 -0.045 0.000 2.216 44 E HA 0.476 4.826 4.350 -0.001 0.000 0.279 44 E C 0.502 177.083 176.600 -0.032 0.000 0.997 44 E CA -0.835 55.544 56.400 -0.035 0.000 0.817 44 E CB 1.130 30.810 29.700 -0.033 0.000 1.096 44 E HN 0.332 nan 8.360 nan 0.000 0.393 45 R N 3.695 124.180 120.500 -0.025 0.000 2.449 45 R HA 0.094 4.433 4.340 -0.001 0.000 0.296 45 R C -0.356 175.937 176.300 -0.012 0.000 1.047 45 R CA -0.096 55.992 56.100 -0.021 0.000 1.018 45 R CB 0.190 30.476 30.300 -0.023 0.000 0.962 45 R HN 0.517 nan 8.270 nan 0.000 0.428 46 I N 4.161 124.728 120.570 -0.004 0.000 2.638 46 I HA -0.019 4.150 4.170 -0.001 0.000 0.286 46 I C 1.273 177.393 176.117 0.005 0.000 1.088 46 I CA -0.108 61.198 61.300 0.009 0.000 1.397 46 I CB 1.330 39.346 38.000 0.026 0.000 1.414 46 I HN 0.698 nan 8.210 nan 0.000 0.566 47 E N 3.281 123.485 120.200 0.008 0.000 2.162 47 E HA 0.044 4.393 4.350 -0.001 0.000 0.193 47 E C 0.167 176.771 176.600 0.008 0.000 0.953 47 E CA 0.508 56.912 56.400 0.007 0.000 0.849 47 E CB 0.153 29.857 29.700 0.006 0.000 0.810 47 E HN 0.385 nan 8.360 nan 0.000 0.470 48 K N 2.310 122.713 120.400 0.005 0.000 2.278 48 K HA 0.262 4.581 4.320 -0.001 0.000 0.237 48 K C -0.490 176.095 176.600 -0.024 0.000 1.229 48 K CA -0.099 56.186 56.287 -0.004 0.000 1.155 48 K CB 0.333 32.834 32.500 0.001 0.000 1.590 48 K HN -0.095 nan 8.250 nan 0.000 0.290 49 V N 1.808 121.711 119.914 -0.018 0.000 2.495 49 V HA 0.250 4.369 4.120 -0.001 0.000 0.298 49 V C 0.356 176.407 176.094 -0.072 0.000 1.031 49 V CA -0.886 61.389 62.300 -0.041 0.000 0.871 49 V CB 2.215 34.066 31.823 0.047 0.000 0.988 49 V HN 0.434 nan 8.190 nan 0.000 0.432 50 E N 2.720 122.740 120.200 -0.301 0.000 2.227 50 E HA 0.621 4.971 4.350 -0.001 0.000 0.268 50 E C -1.166 175.263 176.600 -0.286 0.000 0.990 50 E CA -0.565 55.605 56.400 -0.383 0.000 0.856 50 E CB 2.148 31.410 29.700 -0.730 0.000 1.159 50 E HN 0.971 nan 8.360 nan 0.000 0.401 51 H N -2.382 116.518 119.070 -0.283 0.000 2.980 51 H HA 0.435 4.990 4.556 -0.001 0.000 0.367 51 H C -0.618 174.615 175.328 -0.157 0.000 1.206 51 H CA -0.959 54.842 56.048 -0.411 0.000 1.126 51 H CB 0.915 30.045 29.762 -1.054 0.000 1.838 51 H HN 0.425 nan 8.280 nan 0.000 0.552 52 S N 0.473 116.113 115.700 -0.099 0.000 2.652 52 S HA 0.229 4.699 4.470 -0.001 0.000 0.267 52 S C -0.335 174.240 174.600 -0.042 0.000 1.201 52 S CA -0.835 57.333 58.200 -0.053 0.000 0.996 52 S CB 0.579 63.827 63.200 0.081 0.000 1.054 52 S HN 0.704 nan 8.310 nan 0.000 0.561 53 D N 0.409 120.798 120.400 -0.018 0.000 2.210 53 D HA 0.300 4.939 4.640 -0.001 0.000 0.249 53 D C -0.259 176.049 176.300 0.013 0.000 1.062 53 D CA -0.437 53.568 54.000 0.009 0.000 0.891 53 D CB 1.292 42.084 40.800 -0.013 0.000 1.186 53 D HN 0.430 nan 8.370 nan 0.000 0.432 54 L N 1.902 123.136 121.223 0.018 0.000 2.559 54 L HA 0.051 4.390 4.340 -0.001 0.000 0.274 54 L C 0.269 177.115 176.870 -0.039 0.000 1.205 54 L CA 1.059 55.891 54.840 -0.013 0.000 0.907 54 L CB 0.352 42.385 42.059 -0.043 0.000 1.153 54 L HN 0.238 nan 8.230 nan 0.000 0.490 55 S N 3.656 119.229 115.700 -0.210 0.000 2.806 55 S HA 0.900 5.369 4.470 -0.001 0.000 0.306 55 S C -1.151 173.202 174.600 -0.411 0.000 1.167 55 S CA -0.486 57.473 58.200 -0.401 0.000 0.847 55 S CB 1.014 63.881 63.200 -0.554 0.000 1.216 55 S HN 0.503 nan 8.310 nan 0.000 0.532 56 F N -0.971 118.768 119.950 -0.351 0.000 2.713 56 F HA 0.777 5.303 4.527 -0.002 0.000 0.311 56 F C -0.283 175.538 175.800 0.034 0.000 1.141 56 F CA -0.975 56.888 58.000 -0.229 0.000 0.939 56 F CB 0.755 39.526 39.000 -0.383 0.000 1.325 56 F HN 0.396 nan 8.300 nan 0.000 0.453 57 S N 0.517 116.394 115.700 0.296 0.000 2.671 57 S HA 0.294 4.763 4.470 -0.001 0.000 0.272 57 S C 0.967 175.566 174.600 -0.001 0.000 1.174 57 S CA -0.771 57.523 58.200 0.157 0.000 1.004 57 S CB 1.047 64.322 63.200 0.125 0.000 1.077 57 S HN 0.716 nan 8.310 nan 0.000 0.553 58 K N 1.166 121.506 120.400 -0.101 0.000 2.103 58 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 58 K C 1.046 177.383 176.600 -0.438 0.000 1.048 58 K CA 1.592 57.731 56.287 -0.247 0.000 0.930 58 K CB -0.231 32.174 32.500 -0.159 0.000 0.716 58 K HN 0.625 nan 8.250 nan 0.000 0.444 59 D N -1.152 119.094 120.400 -0.257 0.000 2.319 59 D HA -0.117 4.522 4.640 -0.001 0.000 0.230 59 D C -0.293 175.936 176.300 -0.118 0.000 1.094 59 D CA -0.089 53.784 54.000 -0.212 0.000 0.856 59 D CB -0.483 40.291 40.800 -0.043 0.000 0.915 59 D HN 0.405 nan 8.370 nan 0.000 0.517 60 W N 0.342 121.608 121.300 -0.057 0.000 2.062 60 W HA -0.285 4.375 4.660 -0.000 0.000 0.257 60 W C 0.362 176.633 176.519 -0.413 0.000 1.024 60 W CA 0.461 57.640 57.345 -0.276 0.000 0.471 60 W CB -2.627 26.639 29.460 -0.323 0.000 2.039 60 W HN 0.179 nan 8.180 nan 0.000 1.321 61 S N 0.485 116.142 115.700 -0.072 0.000 2.580 61 S HA 0.596 5.065 4.470 -0.001 0.000 0.274 61 S C -0.152 174.243 174.600 -0.342 0.000 1.329 61 S CA -0.683 57.399 58.200 -0.196 0.000 1.036 61 S CB 0.920 64.111 63.200 -0.016 0.000 0.919 61 S HN 0.058 nan 8.310 nan 0.000 0.515 62 F N 1.403 121.088 119.950 -0.443 0.000 2.370 62 F HA 0.546 5.072 4.527 -0.001 0.000 0.324 62 F C 0.241 175.713 175.800 -0.547 0.000 1.116 62 F CA -0.655 56.969 58.000 -0.627 0.000 1.123 62 F CB 0.658 39.010 39.000 -1.081 0.000 1.238 62 F HN 0.746 nan 8.300 nan 0.000 0.536 63 Y N -0.406 119.889 120.300 -0.008 0.000 2.504 63 Y HA 0.829 5.378 4.550 -0.001 0.000 0.344 63 Y C -1.999 174.047 175.900 0.244 0.000 1.023 63 Y CA -1.898 56.261 58.100 0.098 0.000 1.020 63 Y CB 1.056 39.556 38.460 0.067 0.000 1.282 63 Y HN 0.470 nan 8.280 nan 0.000 0.454 64 L N 3.946 125.452 121.223 0.470 0.000 2.445 64 L HA 0.541 4.880 4.340 -0.001 0.000 0.262 64 L C -1.635 175.527 176.870 0.486 0.000 0.974 64 L CA -1.113 53.982 54.840 0.425 0.000 0.822 64 L CB 2.603 44.919 42.059 0.428 0.000 1.339 64 L HN 0.743 nan 8.230 nan 0.000 0.409 65 L N 2.235 123.710 121.223 0.421 0.000 2.313 65 L HA 0.568 4.907 4.340 -0.001 0.000 0.283 65 L C -1.398 175.663 176.870 0.317 0.000 1.013 65 L CA 0.050 55.153 54.840 0.437 0.000 0.816 65 L CB 1.022 43.271 42.059 0.316 0.000 1.236 65 L HN 0.261 nan 8.230 nan 0.000 0.419 66 Y N 5.177 125.647 120.300 0.283 0.000 2.446 66 Y HA 0.683 5.233 4.550 -0.002 0.000 0.338 66 Y C -0.628 175.421 175.900 0.249 0.000 1.055 66 Y CA -0.352 57.886 58.100 0.231 0.000 1.101 66 Y CB 1.718 40.241 38.460 0.106 0.000 1.221 66 Y HN 0.594 nan 8.280 nan 0.000 0.460 67 Y N -1.357 119.025 120.300 0.137 0.000 2.641 67 Y HA 0.739 5.289 4.550 -0.001 0.000 0.333 67 Y C -1.199 174.756 175.900 0.093 0.000 1.174 67 Y CA -1.300 56.832 58.100 0.054 0.000 1.057 67 Y CB 1.554 40.026 38.460 0.020 0.000 1.322 67 Y HN 0.578 nan 8.280 nan 0.000 0.457 68 T N 0.528 115.136 114.554 0.090 0.000 2.853 68 T HA 0.313 4.662 4.350 -0.001 0.000 0.311 68 T C -1.907 172.864 174.700 0.119 0.000 1.307 68 T CA -0.676 61.452 62.100 0.046 0.000 1.019 68 T CB 1.851 70.700 68.868 -0.032 0.000 1.264 68 T HN 0.887 nan 8.240 nan 0.000 0.497 69 E N 1.973 122.177 120.200 0.006 0.000 2.259 69 E HA 0.554 4.903 4.350 -0.001 0.000 0.281 69 E C -0.999 175.542 176.600 -0.098 0.000 1.027 69 E CA -0.580 55.603 56.400 -0.362 0.000 0.838 69 E CB 0.448 29.939 29.700 -0.349 0.000 1.066 69 E HN 0.422 nan 8.360 nan 0.000 0.401 70 F N 0.417 120.109 119.950 -0.430 0.000 2.664 70 F HA 0.557 5.083 4.527 -0.002 0.000 0.317 70 F C -1.196 174.438 175.800 -0.277 0.000 1.108 70 F CA -1.385 56.428 58.000 -0.311 0.000 0.957 70 F CB 1.306 40.031 39.000 -0.459 0.000 1.365 70 F HN 0.076 nan 8.300 nan 0.000 0.475 71 T N 4.035 118.353 114.554 -0.394 0.000 2.842 71 T HA 0.420 4.769 4.350 -0.001 0.000 0.308 71 T C -2.803 171.627 174.700 -0.450 0.000 1.041 71 T CA -1.158 60.656 62.100 -0.477 0.000 0.964 71 T CB 1.111 69.858 68.868 -0.201 0.000 0.972 71 T HN 0.448 nan 8.240 nan 0.000 0.460 72 P HA 0.152 nan 4.420 nan 0.000 0.266 72 P C -0.171 177.141 177.300 0.020 0.000 1.195 72 P CA 0.001 62.965 63.100 -0.226 0.000 0.768 72 P CB 0.589 32.211 31.700 -0.130 0.000 0.838 73 T N -2.100 112.566 114.554 0.187 0.000 2.887 73 T HA 0.234 4.583 4.350 -0.001 0.000 0.292 73 T C 0.926 175.734 174.700 0.179 0.000 1.087 73 T CA -0.697 61.487 62.100 0.140 0.000 1.009 73 T CB 1.900 70.839 68.868 0.120 0.000 1.203 73 T HN 0.417 nan 8.240 nan 0.000 0.518 74 E N 0.359 120.629 120.200 0.115 0.000 2.106 74 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 74 E C 1.723 178.384 176.600 0.102 0.000 0.984 74 E CA 1.315 57.773 56.400 0.098 0.000 0.806 74 E CB 0.013 29.750 29.700 0.061 0.000 0.750 74 E HN 0.735 nan 8.360 nan 0.000 0.458 75 K N 0.086 120.544 120.400 0.096 0.000 2.067 75 K HA 0.042 4.361 4.320 -0.001 0.000 0.203 75 K C 0.526 177.177 176.600 0.085 0.000 1.048 75 K CA 0.515 56.846 56.287 0.074 0.000 0.954 75 K CB -0.092 32.438 32.500 0.050 0.000 0.737 75 K HN -0.111 nan 8.250 nan 0.000 0.444 76 D N 2.495 122.964 120.400 0.114 0.000 2.424 76 D HA 0.047 4.686 4.640 -0.001 0.000 0.244 76 D C -0.407 175.947 176.300 0.090 0.000 1.134 76 D CA 0.429 54.460 54.000 0.052 0.000 0.881 76 D CB 0.875 41.701 40.800 0.044 0.000 1.191 76 D HN 0.218 nan 8.370 nan 0.000 0.445 77 E N 1.102 121.268 120.200 -0.057 0.000 2.231 77 E HA 0.321 4.671 4.350 -0.001 0.000 0.277 77 E C -0.844 175.651 176.600 -0.175 0.000 0.999 77 E CA -0.513 55.901 56.400 0.024 0.000 0.827 77 E CB 1.236 30.942 29.700 0.010 0.000 1.101 77 E HN 0.347 nan 8.360 nan 0.000 0.393 78 Y N -0.027 120.415 120.300 0.237 0.000 2.512 78 Y HA 0.624 5.173 4.550 -0.001 0.000 0.348 78 Y C 0.011 176.000 175.900 0.149 0.000 0.990 78 Y CA -0.576 57.617 58.100 0.154 0.000 1.033 78 Y CB 2.342 40.855 38.460 0.089 0.000 1.259 78 Y HN 0.617 nan 8.280 nan 0.000 0.461 79 A N 0.524 123.470 122.820 0.210 0.000 2.581 79 A HA 0.699 5.018 4.320 -0.001 0.000 0.290 79 A C -1.978 175.645 177.584 0.066 0.000 1.119 79 A CA -0.725 51.395 52.037 0.140 0.000 0.670 79 A CB 1.192 20.244 19.000 0.086 0.000 1.280 79 A HN 0.793 nan 8.150 nan 0.000 0.425 80 c N 0.715 119.340 118.600 0.043 0.000 2.346 80 c HA 0.767 5.336 4.570 -0.001 0.000 0.326 80 c C -0.022 174.050 174.090 -0.029 0.000 1.224 80 c CA -0.440 55.883 56.329 -0.010 0.000 1.408 80 c CB -0.047 42.463 42.510 -0.001 0.000 2.089 80 c HN 0.836 nan 8.230 nan 0.000 0.456 81 R N 4.693 125.155 120.500 -0.062 0.000 2.294 81 R HA 0.738 5.078 4.340 -0.001 0.000 0.319 81 R C -1.465 174.765 176.300 -0.118 0.000 0.984 81 R CA -0.250 55.809 56.100 -0.069 0.000 0.861 81 R CB 1.122 31.386 30.300 -0.060 0.000 1.104 81 R HN 0.628 nan 8.270 nan 0.000 0.451 82 V N 4.724 124.572 119.914 -0.110 0.000 2.487 82 V HA 0.338 4.457 4.120 -0.001 0.000 0.298 82 V C -0.550 175.480 176.094 -0.108 0.000 1.028 82 V CA -0.806 61.403 62.300 -0.152 0.000 0.860 82 V CB 1.850 33.577 31.823 -0.159 0.000 0.991 82 V HN 0.858 nan 8.190 nan 0.000 0.427 83 N N 2.469 121.106 118.700 -0.105 0.000 2.314 83 N HA 0.572 5.311 4.740 -0.001 0.000 0.304 83 N C -1.419 174.089 175.510 -0.002 0.000 1.073 83 N CA -0.595 52.425 53.050 -0.049 0.000 0.822 83 N CB 1.294 39.753 38.487 -0.045 0.000 1.280 83 N HN 0.867 nan 8.380 nan 0.000 0.489 84 H N 2.158 121.174 119.070 -0.090 0.000 3.037 84 H HA 0.105 4.660 4.556 -0.001 0.000 0.355 84 H C 0.133 175.449 175.328 -0.021 0.000 1.263 84 H CA -0.604 55.401 56.048 -0.072 0.000 1.129 84 H CB 1.875 31.580 29.762 -0.096 0.000 1.861 84 H HN 0.370 nan 8.280 nan 0.000 0.546 85 V N 2.734 122.411 119.914 -0.394 0.000 2.453 85 V HA -0.241 3.878 4.120 -0.001 0.000 0.252 85 V C 2.067 178.111 176.094 -0.084 0.000 1.068 85 V CA 2.939 65.098 62.300 -0.234 0.000 1.070 85 V CB -0.579 31.065 31.823 -0.298 0.000 0.664 85 V HN 0.900 nan 8.190 nan 0.000 0.461 86 T N -2.025 112.547 114.554 0.031 0.000 3.215 86 T HA 0.185 4.534 4.350 -0.001 0.000 0.254 86 T C 0.309 175.067 174.700 0.096 0.000 1.149 86 T CA 0.169 62.343 62.100 0.124 0.000 1.042 86 T CB -0.492 68.529 68.868 0.254 0.000 0.966 86 T HN 0.353 nan 8.240 nan 0.000 0.534 87 L N 1.514 122.778 121.223 0.070 0.000 2.376 87 L HA 0.396 4.735 4.340 -0.001 0.000 0.275 87 L C 1.058 177.939 176.870 0.020 0.000 0.987 87 L CA -0.846 54.022 54.840 0.046 0.000 0.828 87 L CB 2.079 44.165 42.059 0.045 0.000 1.249 87 L HN 0.069 nan 8.230 nan 0.000 0.409 88 S N 1.253 116.962 115.700 0.015 0.000 2.447 88 S HA -0.081 4.388 4.470 -0.001 0.000 0.233 88 S C 0.437 175.038 174.600 0.001 0.000 1.006 88 S CA 0.338 58.541 58.200 0.006 0.000 0.957 88 S CB -0.303 62.901 63.200 0.007 0.000 0.773 88 S HN 0.754 nan 8.310 nan 0.000 0.507 89 Q N -0.157 119.645 119.800 0.002 0.000 2.416 89 Q HA 0.614 4.953 4.340 -0.001 0.000 0.281 89 Q C -3.560 172.437 176.000 -0.006 0.000 1.067 89 Q CA -2.736 53.065 55.803 -0.003 0.000 0.809 89 Q CB 0.977 29.714 28.738 -0.002 0.000 1.418 89 Q HN -0.100 nan 8.270 nan 0.000 0.411 90 P HA -0.002 nan 4.420 nan 0.000 0.265 90 P C -1.202 176.086 177.300 -0.019 0.000 1.193 90 P CA -0.022 63.064 63.100 -0.024 0.000 0.765 90 P CB 0.491 32.172 31.700 -0.032 0.000 0.823 91 K N 4.103 124.489 120.400 -0.023 0.000 2.227 91 K HA 0.387 4.706 4.320 -0.001 0.000 0.280 91 K C -0.711 175.879 176.600 -0.017 0.000 1.041 91 K CA -0.414 55.865 56.287 -0.014 0.000 0.905 91 K CB 0.253 32.745 32.500 -0.013 0.000 1.068 91 K HN 0.415 nan 8.250 nan 0.000 0.470 92 I N 4.998 125.566 120.570 -0.004 0.000 2.362 92 I HA 0.212 4.381 4.170 -0.001 0.000 0.289 92 I C -0.724 175.406 176.117 0.022 0.000 0.994 92 I CA -1.196 60.106 61.300 0.003 0.000 1.158 92 I CB 1.861 39.864 38.000 0.005 0.000 1.315 92 I HN 0.273 nan 8.210 nan 0.000 0.451 93 V N 6.972 126.907 119.914 0.036 0.000 2.347 93 V HA 0.264 4.383 4.120 -0.001 0.000 0.280 93 V C 0.230 176.380 176.094 0.094 0.000 1.021 93 V CA -0.880 61.457 62.300 0.062 0.000 0.847 93 V CB 1.390 33.256 31.823 0.072 0.000 0.990 93 V HN 0.647 nan 8.190 nan 0.000 0.444 94 K N 3.636 124.094 120.400 0.096 0.000 2.298 94 K HA 0.137 4.456 4.320 -0.001 0.000 0.280 94 K C -0.358 176.362 176.600 0.200 0.000 1.032 94 K CA -0.416 55.953 56.287 0.136 0.000 0.958 94 K CB 0.980 33.537 32.500 0.096 0.000 0.978 94 K HN 0.678 nan 8.250 nan 0.000 0.472 95 W N 4.322 125.675 121.300 0.088 0.000 2.308 95 W HA -0.019 4.640 4.660 -0.001 0.000 0.324 95 W C -0.363 176.221 176.519 0.109 0.000 1.387 95 W CA 0.158 57.562 57.345 0.098 0.000 1.250 95 W CB 0.303 29.825 29.460 0.103 0.000 1.257 95 W HN 0.446 nan 8.180 nan 0.000 0.554 96 D N 5.833 125.988 120.400 -0.407 0.000 2.408 96 D HA 0.146 4.785 4.640 -0.001 0.000 0.243 96 D C 1.349 177.127 176.300 -0.870 0.000 1.075 96 D CA -0.589 53.078 54.000 -0.555 0.000 0.832 96 D CB 1.215 41.888 40.800 -0.210 0.000 1.162 96 D HN 0.668 nan 8.370 nan 0.000 0.515 97 R N 2.353 122.187 120.500 -1.109 0.000 2.241 97 R HA -0.045 4.294 4.340 -0.001 0.000 0.224 97 R C -0.291 175.909 176.300 -0.167 0.000 1.101 97 R CA 0.859 56.572 56.100 -0.644 0.000 0.995 97 R CB 0.080 30.105 30.300 -0.459 0.000 0.870 97 R HN 0.166 nan 8.270 nan 0.000 0.463 98 D N 0.252 120.550 120.400 -0.169 0.000 2.325 98 D HA 0.187 4.826 4.640 -0.001 0.000 0.225 98 D C 0.370 176.655 176.300 -0.025 0.000 1.096 98 D CA 0.474 54.437 54.000 -0.062 0.000 0.844 98 D CB 0.314 41.075 40.800 -0.066 0.000 0.925 98 D HN 0.306 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.596 119.600 -0.007 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.321 55.300 0.035 0.000 0.988 99 M CB 0.000 32.615 32.600 0.024 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411