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 2nx5_1_R 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 0.000 176.167 176.117 0.083 0.000 1.063 1 I CA 0.000 61.304 61.300 0.007 0.000 1.566 1 I CB 0.000 38.006 38.000 0.010 0.000 1.214 2 Q N 2.531 122.395 119.800 0.106 0.000 2.337 2 Q HA 0.675 5.015 4.340 -0.001 0.000 0.270 2 Q C -1.264 174.845 176.000 0.182 0.000 1.043 2 Q CA -0.601 55.309 55.803 0.179 0.000 0.794 2 Q CB 3.015 31.842 28.738 0.149 0.000 1.281 2 Q HN 0.263 nan 8.270 nan 0.000 0.446 3 R N 0.781 121.432 120.500 0.252 0.000 2.575 3 R HA 0.360 4.700 4.340 -0.001 0.000 0.293 3 R C -0.556 175.832 176.300 0.146 0.000 0.983 3 R CA -0.673 55.540 56.100 0.189 0.000 0.887 3 R CB 2.153 32.566 30.300 0.189 0.000 1.184 3 R HN 0.427 nan 8.270 nan 0.000 0.445 4 T N 3.513 118.124 114.554 0.094 0.000 2.901 4 T HA 0.215 4.565 4.350 -0.001 0.000 0.301 4 T C -2.116 172.579 174.700 -0.009 0.000 1.012 4 T CA -1.457 60.660 62.100 0.028 0.000 1.135 4 T CB 0.517 69.415 68.868 0.049 0.000 0.936 4 T HN 0.312 nan 8.240 nan 0.000 0.539 5 P HA 0.261 nan 4.420 nan 0.000 0.280 5 P C -0.649 176.633 177.300 -0.030 0.000 1.300 5 P CA -0.453 62.585 63.100 -0.104 0.000 0.785 5 P CB 0.281 31.693 31.700 -0.481 0.000 0.874 6 K N 3.778 124.209 120.400 0.052 0.000 2.382 6 K HA 0.320 4.639 4.320 -0.001 0.000 0.275 6 K C 0.338 176.959 176.600 0.035 0.000 1.009 6 K CA -0.093 56.224 56.287 0.050 0.000 0.970 6 K CB 0.378 32.925 32.500 0.078 0.000 0.934 6 K HN 0.462 nan 8.250 nan 0.000 0.479 7 I N 1.940 122.541 120.570 0.051 0.000 2.509 7 I HA 0.247 4.416 4.170 -0.001 0.000 0.293 7 I C -0.449 175.758 176.117 0.151 0.000 1.020 7 I CA -0.803 60.540 61.300 0.071 0.000 1.088 7 I CB 1.921 39.940 38.000 0.031 0.000 1.267 7 I HN 0.400 nan 8.210 nan 0.000 0.430 8 Q N 4.609 124.558 119.800 0.249 0.000 2.285 8 Q HA 0.590 4.929 4.340 -0.001 0.000 0.269 8 Q C -1.589 174.682 176.000 0.450 0.000 1.030 8 Q CA -0.719 55.293 55.803 0.349 0.000 0.788 8 Q CB 3.580 32.560 28.738 0.403 0.000 1.266 8 Q HN 0.443 nan 8.270 nan 0.000 0.438 9 V N 3.646 123.803 119.914 0.404 0.000 2.495 9 V HA 0.667 4.786 4.120 -0.001 0.000 0.298 9 V C -1.044 175.361 176.094 0.519 0.000 1.031 9 V CA -0.674 61.819 62.300 0.322 0.000 0.871 9 V CB 0.693 32.648 31.823 0.220 0.000 0.988 9 V HN 0.754 nan 8.190 nan 0.000 0.432 10 Y N 1.332 121.749 120.300 0.196 0.000 2.713 10 Y HA 0.752 5.302 4.550 -0.001 0.000 0.335 10 Y C -0.368 175.593 175.900 0.101 0.000 1.222 10 Y CA -1.303 56.956 58.100 0.265 0.000 1.061 10 Y CB 0.972 39.541 38.460 0.182 0.000 1.314 10 Y HN 0.577 nan 8.280 nan 0.000 0.453 11 S N 1.098 117.017 115.700 0.365 0.000 2.565 11 S HA 0.458 4.928 4.470 -0.001 0.000 0.290 11 S C 0.753 175.495 174.600 0.237 0.000 1.150 11 S CA -0.593 57.730 58.200 0.206 0.000 1.058 11 S CB 2.191 65.663 63.200 0.454 0.000 1.032 11 S HN 1.021 nan 8.310 nan 0.000 0.510 12 R N 0.871 121.428 120.500 0.095 0.000 2.082 12 R HA -0.085 4.255 4.340 -0.001 0.000 0.234 12 R C 0.167 176.431 176.300 -0.061 0.000 1.136 12 R CA 1.385 57.443 56.100 -0.070 0.000 0.935 12 R CB -0.341 29.765 30.300 -0.322 0.000 0.842 12 R HN 0.790 nan 8.270 nan 0.000 0.430 13 H N -0.494 118.691 119.070 0.192 0.000 2.559 13 H HA 0.341 4.896 4.556 -0.000 0.000 0.343 13 H C -2.204 173.229 175.328 0.175 0.000 1.209 13 H CA -3.034 53.102 56.048 0.147 0.000 1.287 13 H CB 0.360 30.188 29.762 0.110 0.000 1.650 13 H HN 0.069 nan 8.280 nan 0.000 0.567 14 P HA 0.019 nan 4.420 nan 0.000 0.262 14 P C -0.610 176.825 177.300 0.225 0.000 1.182 14 P CA 0.062 63.286 63.100 0.207 0.000 0.761 14 P CB 0.202 31.983 31.700 0.135 0.000 0.795 15 A N 4.063 127.044 122.820 0.268 0.000 2.444 15 A HA 0.149 4.469 4.320 -0.001 0.000 0.287 15 A C 0.121 177.818 177.584 0.188 0.000 1.195 15 A CA 0.063 52.290 52.037 0.317 0.000 0.858 15 A CB -0.516 18.796 19.000 0.519 0.000 1.117 15 A HN 0.518 nan 8.150 nan 0.000 0.521 16 E N 2.645 122.920 120.200 0.125 0.000 2.176 16 E HA 0.229 4.578 4.350 -0.001 0.000 0.267 16 E C -0.997 175.632 176.600 0.047 0.000 0.893 16 E CA -1.035 55.409 56.400 0.073 0.000 0.761 16 E CB 1.160 30.887 29.700 0.044 0.000 1.133 16 E HN 0.639 nan 8.360 nan 0.000 0.409 17 N N 1.900 120.637 118.700 0.061 0.000 2.452 17 N HA 0.173 4.913 4.740 -0.001 0.000 0.266 17 N C 0.903 176.423 175.510 0.017 0.000 1.209 17 N CA 1.089 54.172 53.050 0.055 0.000 0.929 17 N CB 1.143 39.672 38.487 0.072 0.000 1.063 17 N HN 0.892 nan 8.380 nan 0.000 0.472 18 G N 1.728 110.523 108.800 -0.009 0.000 2.349 18 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.213 18 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.213 18 G C 0.274 175.139 174.900 -0.058 0.000 1.044 18 G CA -0.167 44.918 45.100 -0.025 0.000 0.633 18 G HN 0.605 nan 8.290 nan 0.000 0.506 19 K N 1.782 122.144 120.400 -0.064 0.000 2.322 19 K HA 0.540 4.860 4.320 -0.001 0.000 0.283 19 K C 0.528 177.032 176.600 -0.159 0.000 1.042 19 K CA 0.336 56.576 56.287 -0.078 0.000 0.958 19 K CB 0.773 33.248 32.500 -0.041 0.000 0.984 19 K HN 0.213 nan 8.250 nan 0.000 0.473 20 S N 2.904 118.512 115.700 -0.153 0.000 2.576 20 S HA 0.149 4.619 4.470 -0.001 0.000 0.276 20 S C -0.361 174.112 174.600 -0.212 0.000 1.339 20 S CA -0.376 57.681 58.200 -0.238 0.000 1.039 20 S CB 0.443 63.541 63.200 -0.169 0.000 0.902 20 S HN 0.787 nan 8.310 nan 0.000 0.516 21 N N 1.189 119.662 118.700 -0.377 0.000 3.439 21 N HA 0.511 5.251 4.740 -0.001 0.000 0.313 21 N C -2.128 173.326 175.510 -0.092 0.000 1.598 21 N CA -0.636 52.328 53.050 -0.144 0.000 0.830 21 N CB 0.544 38.952 38.487 -0.131 0.000 1.849 21 N HN 0.505 nan 8.380 nan 0.000 0.598 22 F N 0.686 120.729 119.950 0.155 0.000 2.507 22 F HA 0.545 5.071 4.527 -0.001 0.000 0.325 22 F C -0.387 175.404 175.800 -0.015 0.000 1.116 22 F CA -0.755 57.316 58.000 0.119 0.000 0.930 22 F CB 1.642 40.596 39.000 -0.078 0.000 1.146 22 F HN 0.227 nan 8.300 nan 0.000 0.447 23 L N 5.309 126.438 121.223 -0.156 0.000 2.287 23 L HA 0.540 4.879 4.340 -0.001 0.000 0.287 23 L C -0.872 175.807 176.870 -0.318 0.000 1.022 23 L CA -0.280 54.169 54.840 -0.652 0.000 0.814 23 L CB 0.391 41.626 42.059 -1.373 0.000 1.217 23 L HN 0.457 nan 8.230 nan 0.000 0.420 24 N N 3.344 121.798 118.700 -0.409 0.000 2.472 24 N HA 0.440 5.180 4.740 -0.001 0.000 0.289 24 N C -1.249 174.103 175.510 -0.264 0.000 1.156 24 N CA -0.428 52.424 53.050 -0.331 0.000 0.940 24 N CB 1.765 39.846 38.487 -0.677 0.000 1.200 24 N HN 0.588 nan 8.380 nan 0.000 0.511 25 c N 2.494 121.083 118.600 -0.019 0.000 2.801 25 c HA 0.293 4.862 4.570 -0.001 0.000 0.296 25 c C -0.993 173.253 174.090 0.259 0.000 1.054 25 c CA -0.777 55.597 56.329 0.076 0.000 1.442 25 c CB -1.671 40.846 42.510 0.012 0.000 1.860 25 c HN 0.659 nan 8.230 nan 0.000 0.459 26 Y N 6.451 126.876 120.300 0.209 0.000 2.539 26 Y HA 0.489 5.039 4.550 -0.000 0.000 0.352 26 Y C 0.314 176.376 175.900 0.271 0.000 1.004 26 Y CA -0.125 58.160 58.100 0.308 0.000 1.278 26 Y CB 0.611 39.322 38.460 0.417 0.000 1.136 26 Y HN 0.615 nan 8.280 nan 0.000 0.528 27 V N 3.519 123.417 119.914 -0.025 0.000 2.617 27 V HA 0.915 5.034 4.120 -0.001 0.000 0.298 27 V C -0.324 175.717 176.094 -0.088 0.000 1.048 27 V CA -0.168 62.100 62.300 -0.054 0.000 0.964 27 V CB 1.033 32.828 31.823 -0.047 0.000 1.004 27 V HN 0.835 nan 8.190 nan 0.000 0.466 28 S N 0.966 116.718 115.700 0.087 0.000 2.587 28 S HA 0.757 5.226 4.470 -0.001 0.000 0.269 28 S C 0.451 175.217 174.600 0.276 0.000 1.154 28 S CA 0.053 58.335 58.200 0.136 0.000 0.824 28 S CB 1.028 64.134 63.200 -0.157 0.000 1.118 28 S HN 2.656 nan 8.310 nan 0.000 0.462 29 G N 0.442 109.347 108.800 0.174 0.000 2.160 29 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.251 29 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.251 29 G C -0.242 174.769 174.900 0.185 0.000 1.008 29 G CA 0.626 45.814 45.100 0.146 0.000 0.724 29 G HN 1.781 nan 8.290 nan 0.000 0.514 30 F N -0.967 119.036 119.950 0.090 0.000 2.507 30 F HA 0.901 5.427 4.527 -0.001 0.000 0.327 30 F C -0.044 175.906 175.800 0.252 0.000 1.068 30 F CA -1.727 56.289 58.000 0.026 0.000 0.965 30 F CB 1.596 40.427 39.000 -0.283 0.000 1.192 30 F HN 0.134 nan 8.300 nan 0.000 0.476 31 H N 1.619 120.877 119.070 0.313 0.000 3.042 31 H HA 0.353 4.908 4.556 -0.001 0.000 0.345 31 H C -2.936 172.634 175.328 0.403 0.000 1.052 31 H CA -1.521 54.729 56.048 0.337 0.000 1.311 31 H CB 3.017 32.890 29.762 0.186 0.000 1.810 31 H HN 0.435 nan 8.280 nan 0.000 0.505 32 P HA 0.041 nan 4.420 nan 0.000 0.286 32 P C 0.837 178.229 177.300 0.152 0.000 1.293 32 P CA -0.080 63.103 63.100 0.140 0.000 0.770 32 P CB 0.829 32.578 31.700 0.083 0.000 1.206 33 S N -2.089 113.455 115.700 -0.260 0.000 2.387 33 S HA -0.071 4.399 4.470 -0.001 0.000 0.226 33 S C 0.382 175.012 174.600 0.048 0.000 1.026 33 S CA 0.624 58.525 58.200 -0.499 0.000 0.972 33 S CB -1.275 61.196 63.200 -1.216 0.000 0.814 33 S HN 0.345 nan 8.310 nan 0.000 0.477 34 D N 1.247 121.642 120.400 -0.009 0.000 2.472 34 D HA 0.460 5.100 4.640 -0.001 0.000 0.248 34 D C -0.647 175.684 176.300 0.052 0.000 1.174 34 D CA 0.846 54.847 54.000 0.002 0.000 0.883 34 D CB 0.305 41.074 40.800 -0.051 0.000 1.149 34 D HN 0.426 nan 8.370 nan 0.000 0.488 35 I N 1.690 122.265 120.570 0.007 0.000 2.743 35 I HA 0.157 4.327 4.170 -0.001 0.000 0.292 35 I C -1.386 174.663 176.117 -0.114 0.000 1.343 35 I CA -0.636 60.616 61.300 -0.080 0.000 1.038 35 I CB 1.837 39.660 38.000 -0.294 0.000 1.311 35 I HN 0.202 nan 8.210 nan 0.000 0.426 36 E N 6.702 126.811 120.200 -0.152 0.000 2.063 36 E HA 0.466 4.816 4.350 -0.001 0.000 0.265 36 E C -1.712 174.728 176.600 -0.267 0.000 0.919 36 E CA -0.526 55.773 56.400 -0.168 0.000 0.756 36 E CB 1.296 30.925 29.700 -0.118 0.000 1.120 36 E HN 0.394 nan 8.360 nan 0.000 0.414 37 V N 4.795 124.444 119.914 -0.441 0.000 2.398 37 V HA 0.357 4.477 4.120 -0.001 0.000 0.286 37 V C -0.228 175.589 176.094 -0.461 0.000 1.026 37 V CA -0.683 61.227 62.300 -0.651 0.000 0.868 37 V CB 1.677 32.637 31.823 -1.437 0.000 0.982 37 V HN 0.656 nan 8.190 nan 0.000 0.443 38 D N 3.504 123.732 120.400 -0.286 0.000 2.575 38 D HA 0.496 5.135 4.640 -0.001 0.000 0.236 38 D C -0.853 175.377 176.300 -0.117 0.000 1.075 38 D CA -0.390 53.516 54.000 -0.157 0.000 0.860 38 D CB 3.207 43.944 40.800 -0.104 0.000 1.475 38 D HN 0.369 nan 8.370 nan 0.000 0.474 39 L N 1.885 123.068 121.223 -0.066 0.000 2.282 39 L HA 0.427 4.767 4.340 -0.001 0.000 0.288 39 L C -1.029 175.833 176.870 -0.014 0.000 1.033 39 L CA -0.573 54.241 54.840 -0.043 0.000 0.807 39 L CB 0.601 42.637 42.059 -0.039 0.000 1.209 39 L HN 0.182 nan 8.230 nan 0.000 0.423 40 L N 5.657 126.882 121.223 0.004 0.000 2.298 40 L HA 0.501 4.840 4.340 -0.001 0.000 0.284 40 L C -0.321 176.567 176.870 0.030 0.000 1.013 40 L CA -0.575 54.271 54.840 0.010 0.000 0.824 40 L CB 1.291 43.349 42.059 -0.002 0.000 1.221 40 L HN 0.532 nan 8.230 nan 0.000 0.418 41 K N 4.357 124.761 120.400 0.006 0.000 2.240 41 K HA 0.221 4.541 4.320 -0.001 0.000 0.271 41 K C 0.005 176.530 176.600 -0.124 0.000 1.018 41 K CA -0.424 55.807 56.287 -0.094 0.000 0.874 41 K CB 0.582 33.060 32.500 -0.035 0.000 1.098 41 K HN 0.634 nan 8.250 nan 0.000 0.458 42 N N 3.229 121.822 118.700 -0.179 0.000 2.693 42 N HA -0.246 4.494 4.740 -0.001 0.000 0.249 42 N C 0.609 176.084 175.510 -0.059 0.000 1.119 42 N CA 1.449 54.431 53.050 -0.115 0.000 0.717 42 N CB -1.160 37.259 38.487 -0.113 0.000 1.071 42 N HN 1.084 nan 8.380 nan 0.000 0.555 43 G N -1.604 107.170 108.800 -0.044 0.000 2.308 43 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.221 43 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.221 43 G C 0.107 174.993 174.900 -0.023 0.000 1.032 43 G CA 0.515 45.599 45.100 -0.026 0.000 0.623 43 G HN 0.475 nan 8.290 nan 0.000 0.506 44 E N 0.282 120.467 120.200 -0.026 0.000 2.322 44 E HA 0.669 5.019 4.350 -0.001 0.000 0.257 44 E C 0.665 177.256 176.600 -0.015 0.000 1.155 44 E CA -0.630 55.758 56.400 -0.019 0.000 0.936 44 E CB 0.446 30.136 29.700 -0.018 0.000 1.130 44 E HN 0.394 nan 8.360 nan 0.000 0.465 45 R N 1.488 121.981 120.500 -0.012 0.000 2.297 45 R HA 0.238 4.577 4.340 -0.001 0.000 0.308 45 R C -0.460 175.839 176.300 -0.001 0.000 1.029 45 R CA -0.569 55.524 56.100 -0.011 0.000 0.929 45 R CB 0.419 30.709 30.300 -0.017 0.000 1.046 45 R HN 0.440 nan 8.270 nan 0.000 0.461 46 I N 3.666 124.239 120.570 0.005 0.000 2.471 46 I HA 0.053 4.223 4.170 -0.001 0.000 0.286 46 I C 0.591 176.713 176.117 0.008 0.000 1.079 46 I CA 0.260 61.569 61.300 0.015 0.000 1.398 46 I CB 1.152 39.166 38.000 0.023 0.000 1.403 46 I HN 0.684 nan 8.210 nan 0.000 0.530 47 E N 5.857 126.064 120.200 0.011 0.000 2.313 47 E HA 0.168 4.518 4.350 -0.001 0.000 0.272 47 E C -0.431 176.176 176.600 0.010 0.000 1.038 47 E CA -0.512 55.893 56.400 0.008 0.000 0.863 47 E CB 0.615 30.320 29.700 0.008 0.000 1.060 47 E HN 0.305 nan 8.360 nan 0.000 0.402 48 K N 0.955 121.360 120.400 0.008 0.000 4.326 48 K HA -0.131 4.188 4.320 -0.001 0.000 0.299 48 K C -1.471 175.130 176.600 0.003 0.000 1.005 48 K CA -0.056 56.236 56.287 0.009 0.000 0.935 48 K CB -1.040 31.470 32.500 0.016 0.000 1.551 48 K HN 0.198 nan 8.250 nan 0.000 0.438 49 V N 2.373 122.286 119.914 -0.002 0.000 2.333 49 V HA 0.148 4.268 4.120 -0.001 0.000 0.274 49 V C 0.765 176.817 176.094 -0.069 0.000 1.028 49 V CA -0.397 61.895 62.300 -0.014 0.000 0.851 49 V CB 1.320 33.172 31.823 0.047 0.000 1.000 49 V HN 0.316 nan 8.190 nan 0.000 0.456 50 E N 4.143 124.208 120.200 -0.225 0.000 2.345 50 E HA 0.416 4.766 4.350 -0.001 0.000 0.259 50 E C -0.700 175.576 176.600 -0.539 0.000 1.117 50 E CA -0.424 55.765 56.400 -0.351 0.000 0.913 50 E CB 1.073 30.507 29.700 -0.443 0.000 1.057 50 E HN 0.863 nan 8.360 nan 0.000 0.432 51 H N -1.656 117.043 119.070 -0.618 0.000 2.961 51 H HA 0.285 4.841 4.556 -0.000 0.000 0.371 51 H C -0.762 174.404 175.328 -0.269 0.000 1.190 51 H CA -0.990 54.668 56.048 -0.649 0.000 1.138 51 H CB 0.670 29.676 29.762 -1.259 0.000 1.816 51 H HN 0.475 nan 8.280 nan 0.000 0.551 52 S N 1.261 116.865 115.700 -0.160 0.000 2.596 52 S HA 0.082 4.552 4.470 -0.001 0.000 0.260 52 S C -0.182 174.266 174.600 -0.253 0.000 1.336 52 S CA -0.605 57.547 58.200 -0.080 0.000 0.993 52 S CB 0.362 63.644 63.200 0.136 0.000 0.923 52 S HN 0.609 nan 8.310 nan 0.000 0.567 53 D N 0.728 121.047 120.400 -0.136 0.000 2.382 53 D HA 0.158 4.798 4.640 -0.001 0.000 0.245 53 D C -0.006 176.266 176.300 -0.047 0.000 1.120 53 D CA -0.359 53.567 54.000 -0.124 0.000 0.890 53 D CB 0.433 41.195 40.800 -0.064 0.000 1.201 53 D HN 0.475 nan 8.370 nan 0.000 0.433 54 L N 2.132 123.345 121.223 -0.016 0.000 2.638 54 L HA 0.044 4.384 4.340 -0.001 0.000 0.273 54 L C 0.230 177.135 176.870 0.058 0.000 1.147 54 L CA 0.825 55.688 54.840 0.038 0.000 0.941 54 L CB -0.250 41.829 42.059 0.034 0.000 1.251 54 L HN 0.248 nan 8.230 nan 0.000 0.479 55 S N 4.266 119.899 115.700 -0.112 0.000 2.806 55 S HA 0.908 5.378 4.470 -0.001 0.000 0.315 55 S C -0.831 173.581 174.600 -0.314 0.000 1.127 55 S CA -0.491 57.556 58.200 -0.256 0.000 0.918 55 S CB 0.989 63.898 63.200 -0.485 0.000 1.240 55 S HN 0.502 nan 8.310 nan 0.000 0.552 56 F N -0.181 119.504 119.950 -0.441 0.000 2.711 56 F HA 0.795 5.322 4.527 -0.000 0.000 0.313 56 F C -0.297 175.513 175.800 0.016 0.000 1.141 56 F CA -0.866 56.940 58.000 -0.323 0.000 0.941 56 F CB 0.751 39.392 39.000 -0.598 0.000 1.349 56 F HN 0.573 nan 8.300 nan 0.000 0.464 57 S N 0.184 116.011 115.700 0.212 0.000 2.738 57 S HA 0.450 4.920 4.470 -0.001 0.000 0.284 57 S C 0.554 175.115 174.600 -0.064 0.000 1.146 57 S CA -0.662 57.587 58.200 0.082 0.000 0.997 57 S CB 1.530 64.801 63.200 0.119 0.000 1.081 57 S HN 0.793 nan 8.310 nan 0.000 0.553 58 K N 0.576 120.880 120.400 -0.159 0.000 2.152 58 K HA -0.115 4.205 4.320 -0.001 0.000 0.206 58 K C 0.840 177.161 176.600 -0.466 0.000 1.048 58 K CA 1.700 57.797 56.287 -0.317 0.000 0.933 58 K CB -0.436 31.932 32.500 -0.219 0.000 0.721 58 K HN 0.799 nan 8.250 nan 0.000 0.447 59 D N -1.596 118.664 120.400 -0.233 0.000 2.324 59 D HA -0.111 4.529 4.640 -0.001 0.000 0.235 59 D C -0.264 176.051 176.300 0.025 0.000 1.095 59 D CA -0.056 53.863 54.000 -0.136 0.000 0.871 59 D CB -0.489 40.315 40.800 0.007 0.000 0.906 59 D HN 0.390 nan 8.370 nan 0.000 0.522 60 W N -0.310 121.035 121.300 0.075 0.000 1.440 60 W HA -0.282 4.378 4.660 -0.000 0.000 0.242 60 W C 0.270 176.667 176.519 -0.204 0.000 0.991 60 W CA 0.444 57.758 57.345 -0.051 0.000 0.407 60 W CB -2.503 26.814 29.460 -0.239 0.000 1.999 60 W HN 0.204 nan 8.180 nan 0.000 1.219 61 S N 1.105 116.873 115.700 0.112 0.000 2.528 61 S HA 0.554 5.023 4.470 -0.001 0.000 0.277 61 S C -0.104 174.417 174.600 -0.131 0.000 1.297 61 S CA -0.611 57.609 58.200 0.033 0.000 1.052 61 S CB 0.565 63.820 63.200 0.090 0.000 0.917 61 S HN 0.078 nan 8.310 nan 0.000 0.492 62 F N 2.313 122.082 119.950 -0.300 0.000 2.406 62 F HA 0.484 5.011 4.527 -0.001 0.000 0.327 62 F C 0.448 176.015 175.800 -0.388 0.000 1.153 62 F CA -0.451 57.282 58.000 -0.446 0.000 1.218 62 F CB 0.507 39.061 39.000 -0.744 0.000 1.215 62 F HN 0.754 nan 8.300 nan 0.000 0.570 63 Y N -0.700 119.659 120.300 0.100 0.000 2.581 63 Y HA 0.880 5.430 4.550 -0.001 0.000 0.345 63 Y C -1.798 174.276 175.900 0.289 0.000 1.036 63 Y CA -1.968 56.221 58.100 0.149 0.000 1.042 63 Y CB 1.257 39.776 38.460 0.098 0.000 1.289 63 Y HN 0.443 nan 8.280 nan 0.000 0.471 64 L N 2.402 123.930 121.223 0.508 0.000 2.506 64 L HA 0.474 4.813 4.340 -0.001 0.000 0.257 64 L C -1.804 175.384 176.870 0.529 0.000 0.964 64 L CA -0.902 54.222 54.840 0.474 0.000 0.836 64 L CB 2.696 45.065 42.059 0.517 0.000 1.384 64 L HN 0.707 nan 8.230 nan 0.000 0.410 65 L N 2.375 123.862 121.223 0.440 0.000 2.318 65 L HA 0.516 4.855 4.340 -0.001 0.000 0.277 65 L C -1.367 175.694 176.870 0.319 0.000 1.008 65 L CA 0.018 55.142 54.840 0.474 0.000 0.846 65 L CB 0.582 42.915 42.059 0.457 0.000 1.220 65 L HN 0.260 nan 8.230 nan 0.000 0.423 66 Y N 5.544 125.966 120.300 0.204 0.000 2.326 66 Y HA 0.538 5.087 4.550 -0.000 0.000 0.337 66 Y C -0.246 175.687 175.900 0.056 0.000 1.023 66 Y CA -0.229 57.897 58.100 0.043 0.000 1.143 66 Y CB 0.718 39.175 38.460 -0.005 0.000 1.183 66 Y HN 0.587 nan 8.280 nan 0.000 0.485 67 Y N -0.611 119.778 120.300 0.147 0.000 2.677 67 Y HA 0.881 5.431 4.550 -0.000 0.000 0.334 67 Y C -0.627 175.355 175.900 0.137 0.000 1.154 67 Y CA -1.312 56.849 58.100 0.102 0.000 1.070 67 Y CB 2.058 40.579 38.460 0.102 0.000 1.294 67 Y HN 0.493 nan 8.280 nan 0.000 0.475 68 T N -0.149 114.647 114.554 0.403 0.000 2.907 68 T HA 0.181 4.531 4.350 -0.001 0.000 0.344 68 T C -2.024 172.654 174.700 -0.037 0.000 1.675 68 T CA -0.805 61.429 62.100 0.223 0.000 1.076 68 T CB 1.434 70.335 68.868 0.054 0.000 1.483 68 T HN 0.804 nan 8.240 nan 0.000 0.487 69 E N 2.150 122.165 120.200 -0.308 0.000 2.324 69 E HA 0.459 4.809 4.350 -0.001 0.000 0.271 69 E C -0.667 175.825 176.600 -0.181 0.000 1.028 69 E CA 0.041 56.093 56.400 -0.580 0.000 0.890 69 E CB 0.459 29.831 29.700 -0.547 0.000 1.004 69 E HN 0.428 nan 8.360 nan 0.000 0.431 70 F N -0.235 119.470 119.950 -0.408 0.000 2.650 70 F HA 0.593 5.120 4.527 -0.000 0.000 0.320 70 F C -1.009 174.647 175.800 -0.240 0.000 1.091 70 F CA -1.004 56.805 58.000 -0.319 0.000 0.962 70 F CB 1.580 40.272 39.000 -0.514 0.000 1.363 70 F HN 0.006 nan 8.300 nan 0.000 0.482 71 T N 3.352 117.613 114.554 -0.488 0.000 2.985 71 T HA 0.417 4.767 4.350 -0.001 0.000 0.315 71 T C -2.963 171.621 174.700 -0.193 0.000 1.001 71 T CA -1.009 60.808 62.100 -0.472 0.000 1.016 71 T CB 1.382 70.140 68.868 -0.182 0.000 0.993 71 T HN 0.482 nan 8.240 nan 0.000 0.454 72 P HA 0.431 nan 4.420 nan 0.000 0.275 72 P C -0.490 176.962 177.300 0.254 0.000 1.228 72 P CA -0.217 63.056 63.100 0.289 0.000 0.786 72 P CB 0.863 32.845 31.700 0.469 0.000 0.927 73 T N -2.119 112.639 114.554 0.341 0.000 2.841 73 T HA 0.306 4.655 4.350 -0.001 0.000 0.296 73 T C 0.878 175.698 174.700 0.201 0.000 1.166 73 T CA -0.721 61.503 62.100 0.207 0.000 1.007 73 T CB 1.409 70.365 68.868 0.145 0.000 1.253 73 T HN 0.265 nan 8.240 nan 0.000 0.511 74 E N -0.006 120.269 120.200 0.124 0.000 2.204 74 E HA -0.079 4.270 4.350 -0.001 0.000 0.194 74 E C 1.705 178.354 176.600 0.081 0.000 0.989 74 E CA 0.922 57.377 56.400 0.092 0.000 0.824 74 E CB 0.050 29.785 29.700 0.058 0.000 0.756 74 E HN 0.495 nan 8.360 nan 0.000 0.477 75 K N 0.479 120.925 120.400 0.077 0.000 2.078 75 K HA 0.001 4.321 4.320 -0.001 0.000 0.203 75 K C 0.282 176.903 176.600 0.034 0.000 1.043 75 K CA 0.359 56.674 56.287 0.047 0.000 0.960 75 K CB 0.158 32.678 32.500 0.033 0.000 0.761 75 K HN 0.027 nan 8.250 nan 0.000 0.448 76 D N 2.763 123.190 120.400 0.045 0.000 2.417 76 D HA 0.025 4.665 4.640 -0.001 0.000 0.250 76 D C -0.441 175.795 176.300 -0.108 0.000 1.166 76 D CA 0.753 54.707 54.000 -0.077 0.000 0.881 76 D CB 0.870 41.633 40.800 -0.061 0.000 1.164 76 D HN 0.124 nan 8.370 nan 0.000 0.467 77 E N 1.351 121.406 120.200 -0.241 0.000 2.191 77 E HA 0.424 4.774 4.350 -0.001 0.000 0.274 77 E C -0.875 175.530 176.600 -0.325 0.000 0.948 77 E CA -0.675 55.665 56.400 -0.100 0.000 0.802 77 E CB 1.400 31.092 29.700 -0.013 0.000 1.137 77 E HN 0.331 nan 8.360 nan 0.000 0.397 78 Y N 0.387 120.824 120.300 0.229 0.000 2.499 78 Y HA 0.744 5.294 4.550 -0.000 0.000 0.347 78 Y C 0.030 176.005 175.900 0.125 0.000 0.987 78 Y CA -0.856 57.307 58.100 0.106 0.000 1.044 78 Y CB 2.213 40.625 38.460 -0.079 0.000 1.245 78 Y HN 0.609 nan 8.280 nan 0.000 0.461 79 A N 0.500 123.429 122.820 0.182 0.000 2.567 79 A HA 0.784 5.103 4.320 -0.001 0.000 0.289 79 A C -1.868 175.746 177.584 0.050 0.000 1.177 79 A CA -0.763 51.346 52.037 0.120 0.000 0.694 79 A CB 1.400 20.448 19.000 0.079 0.000 1.292 79 A HN 0.839 nan 8.150 nan 0.000 0.425 80 c N 0.398 119.015 118.600 0.028 0.000 2.481 80 c HA 0.786 5.356 4.570 -0.001 0.000 0.324 80 c C -0.276 173.790 174.090 -0.039 0.000 1.170 80 c CA -0.500 55.815 56.329 -0.022 0.000 1.361 80 c CB 0.543 43.037 42.510 -0.027 0.000 1.977 80 c HN 0.944 nan 8.230 nan 0.000 0.459 81 R N 4.751 125.209 120.500 -0.071 0.000 2.255 81 R HA 0.772 5.112 4.340 -0.001 0.000 0.326 81 R C -1.692 174.533 176.300 -0.126 0.000 0.986 81 R CA -0.257 55.797 56.100 -0.078 0.000 0.847 81 R CB 1.098 31.359 30.300 -0.064 0.000 1.111 81 R HN 0.609 nan 8.270 nan 0.000 0.452 82 V N 4.776 124.620 119.914 -0.117 0.000 2.487 82 V HA 0.331 4.451 4.120 -0.001 0.000 0.298 82 V C -0.613 175.414 176.094 -0.111 0.000 1.028 82 V CA -0.819 61.387 62.300 -0.156 0.000 0.860 82 V CB 1.709 33.426 31.823 -0.177 0.000 0.991 82 V HN 0.881 nan 8.190 nan 0.000 0.427 83 N N 2.865 121.497 118.700 -0.113 0.000 2.524 83 N HA 0.373 5.112 4.740 -0.001 0.000 0.261 83 N C -0.976 174.506 175.510 -0.047 0.000 0.998 83 N CA -0.467 52.542 53.050 -0.068 0.000 0.915 83 N CB 0.794 39.240 38.487 -0.068 0.000 1.187 83 N HN 0.882 nan 8.380 nan 0.000 0.507 84 H N 2.621 121.616 119.070 -0.126 0.000 2.693 84 H HA 0.211 4.767 4.556 -0.001 0.000 0.348 84 H C 0.588 175.884 175.328 -0.053 0.000 1.222 84 H CA -0.618 55.361 56.048 -0.115 0.000 1.270 84 H CB 2.186 31.863 29.762 -0.142 0.000 1.798 84 H HN 0.301 nan 8.280 nan 0.000 0.592 85 V N 1.905 121.400 119.914 -0.699 0.000 2.427 85 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 85 V C 2.169 178.197 176.094 -0.109 0.000 1.051 85 V CA 2.731 64.813 62.300 -0.363 0.000 1.048 85 V CB -0.668 30.924 31.823 -0.385 0.000 0.666 85 V HN 0.961 nan 8.190 nan 0.000 0.456 86 T N -1.686 112.913 114.554 0.076 0.000 3.113 86 T HA 0.120 4.470 4.350 -0.001 0.000 0.263 86 T C 0.613 175.376 174.700 0.105 0.000 1.143 86 T CA 0.305 62.499 62.100 0.157 0.000 1.090 86 T CB -0.475 68.549 68.868 0.260 0.000 0.922 86 T HN 0.357 nan 8.240 nan 0.000 0.521 87 L N 2.296 123.572 121.223 0.088 0.000 2.289 87 L HA 0.396 4.735 4.340 -0.001 0.000 0.285 87 L C 1.719 178.597 176.870 0.013 0.000 1.049 87 L CA -0.636 54.232 54.840 0.047 0.000 0.804 87 L CB 1.661 43.746 42.059 0.043 0.000 1.195 87 L HN 0.190 nan 8.230 nan 0.000 0.428 88 S N 2.177 117.883 115.700 0.010 0.000 2.348 88 S HA -0.069 4.400 4.470 -0.001 0.000 0.219 88 S C 0.479 175.075 174.600 -0.007 0.000 1.033 88 S CA 0.180 58.380 58.200 -0.000 0.000 0.974 88 S CB -0.115 63.087 63.200 0.003 0.000 0.868 88 S HN 0.719 nan 8.310 nan 0.000 0.459 89 Q N 0.975 120.772 119.800 -0.005 0.000 2.377 89 Q HA 0.663 5.003 4.340 -0.001 0.000 0.271 89 Q C -3.323 172.669 176.000 -0.014 0.000 1.077 89 Q CA -2.731 53.066 55.803 -0.011 0.000 0.820 89 Q CB 1.009 29.742 28.738 -0.008 0.000 1.347 89 Q HN 0.000 nan 8.270 nan 0.000 0.444 90 P HA -0.031 nan 4.420 nan 0.000 0.262 90 P C -1.153 176.132 177.300 -0.025 0.000 1.199 90 P CA 0.141 63.222 63.100 -0.031 0.000 0.763 90 P CB 0.364 32.041 31.700 -0.038 0.000 0.790 91 K N 4.371 124.755 120.400 -0.027 0.000 2.284 91 K HA 0.292 4.612 4.320 -0.001 0.000 0.287 91 K C -0.600 175.987 176.600 -0.021 0.000 1.081 91 K CA -0.490 55.786 56.287 -0.018 0.000 0.910 91 K CB -0.064 32.428 32.500 -0.014 0.000 1.088 91 K HN 0.283 nan 8.250 nan 0.000 0.478 92 I N 4.100 124.664 120.570 -0.009 0.000 2.392 92 I HA 0.242 4.411 4.170 -0.001 0.000 0.295 92 I C -0.661 175.466 176.117 0.018 0.000 0.985 92 I CA -0.806 60.493 61.300 -0.002 0.000 1.221 92 I CB 1.872 39.872 38.000 0.001 0.000 1.366 92 I HN 0.182 nan 8.210 nan 0.000 0.467 93 V N 5.408 125.342 119.914 0.033 0.000 2.483 93 V HA 0.377 4.496 4.120 -0.001 0.000 0.297 93 V C -0.023 176.126 176.094 0.091 0.000 1.027 93 V CA -1.019 61.315 62.300 0.058 0.000 0.855 93 V CB 1.535 33.398 31.823 0.066 0.000 0.995 93 V HN 0.583 nan 8.190 nan 0.000 0.424 94 K N 2.871 123.328 120.400 0.096 0.000 2.258 94 K HA 0.198 4.518 4.320 -0.001 0.000 0.264 94 K C -0.565 176.158 176.600 0.204 0.000 1.007 94 K CA -0.107 56.263 56.287 0.138 0.000 0.941 94 K CB 0.588 33.146 32.500 0.096 0.000 0.966 94 K HN 0.699 nan 8.250 nan 0.000 0.480 95 W N 3.541 124.880 121.300 0.065 0.000 2.387 95 W HA 0.175 4.834 4.660 -0.001 0.000 0.310 95 W C -0.824 175.745 176.519 0.083 0.000 1.181 95 W CA -0.655 56.731 57.345 0.069 0.000 1.333 95 W CB 0.343 29.834 29.460 0.051 0.000 1.286 95 W HN 0.436 nan 8.180 nan 0.000 0.455 96 D N 5.140 125.366 120.400 -0.291 0.000 2.349 96 D HA 0.153 4.793 4.640 -0.001 0.000 0.232 96 D C 1.617 177.593 176.300 -0.540 0.000 1.071 96 D CA -0.455 53.296 54.000 -0.414 0.000 0.832 96 D CB 1.132 41.837 40.800 -0.158 0.000 1.086 96 D HN 0.625 nan 8.370 nan 0.000 0.504 97 R N 2.379 122.428 120.500 -0.752 0.000 2.193 97 R HA -0.058 4.282 4.340 -0.001 0.000 0.229 97 R C 0.194 176.419 176.300 -0.124 0.000 1.110 97 R CA 0.942 56.765 56.100 -0.462 0.000 0.988 97 R CB 0.046 30.097 30.300 -0.415 0.000 0.871 97 R HN 0.305 nan 8.270 nan 0.000 0.458 98 D N 0.029 120.356 120.400 -0.123 0.000 2.339 98 D HA 0.182 4.822 4.640 -0.001 0.000 0.217 98 D C 0.454 176.740 176.300 -0.024 0.000 1.050 98 D CA 0.429 54.401 54.000 -0.046 0.000 0.856 98 D CB 0.380 41.152 40.800 -0.047 0.000 0.922 98 D HN 0.287 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.586 119.600 -0.024 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.305 55.300 0.008 0.000 0.988 99 M CB 0.000 32.603 32.600 0.005 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411