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 1zhk_1_B 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 0.000 176.150 176.117 0.054 0.000 1.063 1 I CA 0.000 61.310 61.300 0.016 0.000 1.566 1 I CB 0.000 38.011 38.000 0.018 0.000 1.214 2 Q N 0.970 120.830 119.800 0.100 0.000 2.387 2 Q HA 0.680 5.020 4.340 0.001 0.000 0.273 2 Q C -1.389 174.729 176.000 0.197 0.000 1.089 2 Q CA -0.987 54.930 55.803 0.189 0.000 0.824 2 Q CB 3.046 31.898 28.738 0.189 0.000 1.367 2 Q HN 0.431 nan 8.270 nan 0.000 0.443 3 R N 0.481 121.147 120.500 0.277 0.000 2.534 3 R HA 0.399 4.739 4.340 0.001 0.000 0.301 3 R C -0.606 175.820 176.300 0.209 0.000 0.961 3 R CA -0.511 55.718 56.100 0.215 0.000 0.871 3 R CB 2.116 32.533 30.300 0.195 0.000 1.170 3 R HN 0.447 nan 8.270 nan 0.000 0.446 4 T N 4.097 118.732 114.554 0.135 0.000 2.913 4 T HA 0.260 4.610 4.350 0.001 0.000 0.297 4 T C -2.110 172.602 174.700 0.021 0.000 1.029 4 T CA -1.546 60.591 62.100 0.062 0.000 1.104 4 T CB 0.710 69.621 68.868 0.071 0.000 0.964 4 T HN 0.349 nan 8.240 nan 0.000 0.532 5 P HA 0.278 nan 4.420 nan 0.000 0.275 5 P C -0.871 176.440 177.300 0.018 0.000 1.228 5 P CA -0.445 62.649 63.100 -0.009 0.000 0.786 5 P CB 0.780 32.312 31.700 -0.280 0.000 0.927 6 K N 2.328 122.767 120.400 0.066 0.000 2.118 6 K HA 0.576 4.896 4.320 0.001 0.000 0.267 6 K C -0.077 176.549 176.600 0.043 0.000 0.991 6 K CA -0.617 55.702 56.287 0.053 0.000 0.916 6 K CB 0.799 33.338 32.500 0.065 0.000 1.041 6 K HN 0.453 nan 8.250 nan 0.000 0.455 7 I N 2.199 122.805 120.570 0.059 0.000 2.533 7 I HA 0.219 4.390 4.170 0.001 0.000 0.290 7 I C -0.767 175.440 176.117 0.150 0.000 1.056 7 I CA -0.721 60.629 61.300 0.083 0.000 1.057 7 I CB 2.059 40.086 38.000 0.044 0.000 1.240 7 I HN 0.403 nan 8.210 nan 0.000 0.423 8 Q N 5.122 125.072 119.800 0.251 0.000 2.323 8 Q HA 0.626 4.967 4.340 0.001 0.000 0.271 8 Q C -1.439 174.843 176.000 0.469 0.000 1.048 8 Q CA -0.833 55.172 55.803 0.336 0.000 0.792 8 Q CB 3.670 32.604 28.738 0.325 0.000 1.280 8 Q HN 0.400 nan 8.270 nan 0.000 0.441 9 V N 3.827 124.002 119.914 0.434 0.000 2.409 9 V HA 0.603 4.723 4.120 0.001 0.000 0.291 9 V C -1.072 175.356 176.094 0.557 0.000 1.020 9 V CA -0.649 61.862 62.300 0.353 0.000 0.848 9 V CB 0.326 32.308 31.823 0.264 0.000 0.990 9 V HN 0.742 nan 8.190 nan 0.000 0.430 10 Y N 1.702 122.107 120.300 0.174 0.000 2.750 10 Y HA 0.798 5.348 4.550 0.001 0.000 0.335 10 Y C -0.293 175.615 175.900 0.014 0.000 1.252 10 Y CA -1.404 56.846 58.100 0.251 0.000 1.064 10 Y CB 0.950 39.537 38.460 0.211 0.000 1.321 10 Y HN 0.527 nan 8.280 nan 0.000 0.451 11 S N 0.558 116.390 115.700 0.221 0.000 2.608 11 S HA 0.463 4.934 4.470 0.001 0.000 0.291 11 S C 0.729 175.413 174.600 0.139 0.000 1.146 11 S CA -0.575 57.671 58.200 0.077 0.000 1.043 11 S CB 2.260 65.627 63.200 0.280 0.000 1.037 11 S HN 1.013 nan 8.310 nan 0.000 0.520 12 R N 0.574 121.091 120.500 0.030 0.000 2.075 12 R HA -0.042 4.299 4.340 0.001 0.000 0.232 12 R C 0.073 176.232 176.300 -0.235 0.000 1.126 12 R CA 1.171 57.179 56.100 -0.153 0.000 0.963 12 R CB -0.149 29.945 30.300 -0.343 0.000 0.858 12 R HN 0.774 nan 8.270 nan 0.000 0.435 13 H N -0.477 118.697 119.070 0.173 0.000 2.670 13 H HA 0.357 4.913 4.556 0.000 0.000 0.361 13 H C -2.336 173.092 175.328 0.167 0.000 1.169 13 H CA -2.861 53.271 56.048 0.140 0.000 1.198 13 H CB 1.207 31.038 29.762 0.115 0.000 1.700 13 H HN 0.021 nan 8.280 nan 0.000 0.542 14 P HA 0.017 nan 4.420 nan 0.000 0.265 14 P C -0.586 176.851 177.300 0.227 0.000 1.193 14 P CA 0.018 63.250 63.100 0.219 0.000 0.765 14 P CB 0.350 32.141 31.700 0.152 0.000 0.823 15 A N 3.739 126.726 122.820 0.279 0.000 2.492 15 A HA 0.140 4.460 4.320 0.001 0.000 0.254 15 A C 0.127 177.810 177.584 0.164 0.000 1.091 15 A CA 0.233 52.444 52.037 0.290 0.000 0.768 15 A CB -0.332 18.972 19.000 0.507 0.000 1.028 15 A HN 0.540 nan 8.150 nan 0.000 0.498 16 E N 2.706 122.964 120.200 0.098 0.000 2.255 16 E HA 0.132 4.482 4.350 0.001 0.000 0.256 16 E C -1.015 175.597 176.600 0.020 0.000 0.887 16 E CA -0.482 55.949 56.400 0.052 0.000 0.782 16 E CB 1.262 30.979 29.700 0.027 0.000 1.214 16 E HN 0.863 nan 8.360 nan 0.000 0.417 17 N N 1.100 119.823 118.700 0.039 0.000 2.356 17 N HA 0.055 4.795 4.740 0.001 0.000 0.252 17 N C 1.005 176.510 175.510 -0.007 0.000 1.241 17 N CA 0.919 53.984 53.050 0.026 0.000 0.861 17 N CB 0.455 38.970 38.487 0.048 0.000 1.075 17 N HN 0.829 nan 8.380 nan 0.000 0.461 18 G N 1.176 109.958 108.800 -0.030 0.000 2.179 18 G HA2 -0.325 3.636 3.960 0.001 0.000 0.260 18 G HA3 -0.325 3.636 3.960 0.001 0.000 0.260 18 G C 0.084 174.946 174.900 -0.062 0.000 0.977 18 G CA 0.164 45.242 45.100 -0.037 0.000 0.641 18 G HN 0.603 nan 8.290 nan 0.000 0.533 19 K N 0.994 121.342 120.400 -0.088 0.000 2.358 19 K HA 0.598 4.918 4.320 0.001 0.000 0.260 19 K C 0.600 177.101 176.600 -0.164 0.000 0.956 19 K CA -0.083 56.146 56.287 -0.095 0.000 0.834 19 K CB 1.185 33.648 32.500 -0.061 0.000 1.102 19 K HN 0.147 nan 8.250 nan 0.000 0.431 20 S N 3.107 118.718 115.700 -0.149 0.000 2.558 20 S HA 0.020 4.491 4.470 0.001 0.000 0.287 20 S C -0.224 174.276 174.600 -0.167 0.000 1.321 20 S CA 0.147 58.228 58.200 -0.198 0.000 1.048 20 S CB 0.168 63.287 63.200 -0.135 0.000 0.844 20 S HN 0.828 nan 8.310 nan 0.000 0.512 21 N N 1.132 119.685 118.700 -0.244 0.000 3.449 21 N HA 0.458 5.199 4.740 0.001 0.000 0.312 21 N C -2.147 173.365 175.510 0.003 0.000 1.582 21 N CA -0.523 52.535 53.050 0.014 0.000 0.850 21 N CB 0.526 38.964 38.487 -0.081 0.000 1.822 21 N HN 0.495 nan 8.380 nan 0.000 0.577 22 F N 0.957 121.053 119.950 0.243 0.000 2.529 22 F HA 0.502 5.030 4.527 0.000 0.000 0.320 22 F C -0.144 175.634 175.800 -0.036 0.000 1.118 22 F CA -0.725 57.372 58.000 0.161 0.000 0.915 22 F CB 1.606 40.619 39.000 0.021 0.000 1.161 22 F HN 0.236 nan 8.300 nan 0.000 0.445 23 L N 5.163 126.209 121.223 -0.295 0.000 2.275 23 L HA 0.544 4.885 4.340 0.001 0.000 0.288 23 L C -0.932 175.678 176.870 -0.433 0.000 1.046 23 L CA -0.155 54.147 54.840 -0.897 0.000 0.805 23 L CB 0.322 41.414 42.059 -1.611 0.000 1.193 23 L HN 0.455 nan 8.230 nan 0.000 0.426 24 N N 3.751 122.140 118.700 -0.519 0.000 2.314 24 N HA 0.446 5.187 4.740 0.001 0.000 0.304 24 N C -1.490 173.798 175.510 -0.369 0.000 1.073 24 N CA -0.346 52.438 53.050 -0.442 0.000 0.822 24 N CB 1.959 39.941 38.487 -0.843 0.000 1.280 24 N HN 0.645 nan 8.380 nan 0.000 0.489 25 c N 3.215 121.788 118.600 -0.044 0.000 2.383 25 c HA 0.418 4.989 4.570 0.001 0.000 0.330 25 c C -1.140 173.143 174.090 0.323 0.000 1.168 25 c CA -0.745 55.648 56.329 0.107 0.000 1.374 25 c CB -1.221 41.325 42.510 0.059 0.000 2.014 25 c HN 0.676 nan 8.230 nan 0.000 0.439 26 Y N 6.751 127.219 120.300 0.279 0.000 2.353 26 Y HA 0.587 5.137 4.550 0.000 0.000 0.340 26 Y C -0.077 175.998 175.900 0.292 0.000 0.972 26 Y CA -0.608 57.697 58.100 0.341 0.000 1.157 26 Y CB 1.218 39.933 38.460 0.424 0.000 1.157 26 Y HN 0.668 nan 8.280 nan 0.000 0.495 27 V N 3.647 123.556 119.914 -0.009 0.000 2.435 27 V HA 0.944 5.064 4.120 0.001 0.000 0.290 27 V C -0.451 175.641 176.094 -0.003 0.000 1.030 27 V CA -0.273 62.017 62.300 -0.017 0.000 0.881 27 V CB 0.843 32.655 31.823 -0.018 0.000 0.983 27 V HN 0.841 nan 8.190 nan 0.000 0.445 28 S N 1.632 117.377 115.700 0.076 0.000 2.656 28 S HA 0.818 5.288 4.470 0.001 0.000 0.273 28 S C 0.613 175.329 174.600 0.194 0.000 1.168 28 S CA 0.013 58.270 58.200 0.096 0.000 0.817 28 S CB 1.111 64.180 63.200 -0.219 0.000 1.146 28 S HN 2.616 nan 8.310 nan 0.000 0.475 29 G N 0.369 109.211 108.800 0.069 0.000 2.179 29 G HA2 -0.201 3.759 3.960 0.001 0.000 0.257 29 G HA3 -0.201 3.759 3.960 0.001 0.000 0.257 29 G C -0.208 174.765 174.900 0.121 0.000 1.010 29 G CA 0.748 45.890 45.100 0.069 0.000 0.736 29 G HN 1.667 nan 8.290 nan 0.000 0.513 30 F N -0.708 119.282 119.950 0.066 0.000 2.458 30 F HA 0.876 5.404 4.527 0.000 0.000 0.330 30 F C 0.059 176.003 175.800 0.240 0.000 1.082 30 F CA -1.840 56.172 58.000 0.020 0.000 0.995 30 F CB 1.425 40.256 39.000 -0.283 0.000 1.170 30 F HN 0.150 nan 8.300 nan 0.000 0.478 31 H N 1.830 121.129 119.070 0.382 0.000 2.806 31 H HA 0.433 4.989 4.556 0.001 0.000 0.367 31 H C -2.962 172.671 175.328 0.508 0.000 1.136 31 H CA -2.077 54.223 56.048 0.420 0.000 1.178 31 H CB 3.063 32.953 29.762 0.215 0.000 1.718 31 H HN 0.415 nan 8.280 nan 0.000 0.540 32 P HA -0.008 nan 4.420 nan 0.000 0.272 32 P C 0.645 178.018 177.300 0.121 0.000 1.230 32 P CA 0.058 63.222 63.100 0.106 0.000 0.788 32 P CB 0.861 32.623 31.700 0.103 0.000 0.949 33 S N -0.790 114.726 115.700 -0.306 0.000 2.489 33 S HA -0.044 4.426 4.470 0.001 0.000 0.228 33 S C 0.521 175.118 174.600 -0.005 0.000 0.995 33 S CA 0.311 58.243 58.200 -0.447 0.000 0.934 33 S CB -0.674 61.747 63.200 -1.297 0.000 0.771 33 S HN 0.335 nan 8.310 nan 0.000 0.522 34 D N 1.696 122.073 120.400 -0.039 0.000 2.487 34 D HA 0.431 5.071 4.640 0.001 0.000 0.243 34 D C -0.407 175.899 176.300 0.010 0.000 1.154 34 D CA 0.622 54.598 54.000 -0.040 0.000 0.876 34 D CB 0.607 41.359 40.800 -0.081 0.000 1.161 34 D HN 0.431 nan 8.370 nan 0.000 0.478 35 I N 0.743 121.289 120.570 -0.040 0.000 2.842 35 I HA 0.151 4.321 4.170 0.001 0.000 0.297 35 I C -1.355 174.681 176.117 -0.136 0.000 1.380 35 I CA -0.619 60.619 61.300 -0.104 0.000 1.018 35 I CB 1.888 39.678 38.000 -0.349 0.000 1.311 35 I HN 0.080 nan 8.210 nan 0.000 0.439 36 E N 5.505 125.606 120.200 -0.166 0.000 2.176 36 E HA 0.589 4.939 4.350 0.001 0.000 0.267 36 E C -1.599 174.827 176.600 -0.291 0.000 0.893 36 E CA -0.668 55.624 56.400 -0.180 0.000 0.761 36 E CB 2.719 32.345 29.700 -0.123 0.000 1.133 36 E HN 0.312 nan 8.360 nan 0.000 0.409 37 V N 3.761 123.419 119.914 -0.427 0.000 2.623 37 V HA 0.325 4.445 4.120 0.001 0.000 0.304 37 V C -0.699 175.133 176.094 -0.436 0.000 1.054 37 V CA -0.863 61.065 62.300 -0.619 0.000 0.882 37 V CB 2.121 33.098 31.823 -1.410 0.000 1.002 37 V HN 0.612 nan 8.190 nan 0.000 0.424 38 D N 3.816 124.061 120.400 -0.258 0.000 2.575 38 D HA 0.599 5.240 4.640 0.001 0.000 0.236 38 D C -0.859 175.382 176.300 -0.100 0.000 1.075 38 D CA -0.362 53.558 54.000 -0.133 0.000 0.860 38 D CB 3.092 43.842 40.800 -0.084 0.000 1.475 38 D HN 0.298 nan 8.370 nan 0.000 0.474 39 L N 1.769 122.961 121.223 -0.052 0.000 2.309 39 L HA 0.496 4.836 4.340 0.001 0.000 0.282 39 L C -0.366 176.506 176.870 0.003 0.000 1.036 39 L CA -0.673 54.147 54.840 -0.033 0.000 0.806 39 L CB 1.152 43.182 42.059 -0.047 0.000 1.220 39 L HN 0.119 nan 8.230 nan 0.000 0.429 40 L N 3.608 124.849 121.223 0.030 0.000 2.346 40 L HA 0.553 4.894 4.340 0.001 0.000 0.274 40 L C -0.359 176.544 176.870 0.054 0.000 1.007 40 L CA -0.695 54.164 54.840 0.031 0.000 0.818 40 L CB 2.045 44.108 42.059 0.006 0.000 1.284 40 L HN 0.500 nan 8.230 nan 0.000 0.424 41 K N 3.249 123.640 120.400 -0.014 0.000 2.507 41 K HA 0.278 4.598 4.320 0.001 0.000 0.253 41 K C -0.466 176.021 176.600 -0.188 0.000 0.969 41 K CA -0.416 55.747 56.287 -0.207 0.000 0.908 41 K CB 0.517 32.983 32.500 -0.057 0.000 1.127 41 K HN 0.670 nan 8.250 nan 0.000 0.437 42 N N 3.242 121.806 118.700 -0.227 0.000 2.735 42 N HA -0.205 4.535 4.740 0.001 0.000 0.248 42 N C 0.519 175.988 175.510 -0.068 0.000 1.083 42 N CA 1.447 54.420 53.050 -0.128 0.000 0.703 42 N CB -1.226 37.193 38.487 -0.114 0.000 1.005 42 N HN 1.108 nan 8.380 nan 0.000 0.550 43 G N -1.022 107.747 108.800 -0.052 0.000 2.225 43 G HA2 -0.319 3.642 3.960 0.001 0.000 0.254 43 G HA3 -0.319 3.642 3.960 0.001 0.000 0.254 43 G C -0.175 174.711 174.900 -0.024 0.000 0.988 43 G CA 0.649 45.731 45.100 -0.029 0.000 0.625 43 G HN 0.552 nan 8.290 nan 0.000 0.527 44 E N 0.375 120.559 120.200 -0.027 0.000 2.191 44 E HA 0.451 4.801 4.350 0.001 0.000 0.278 44 E C 0.471 177.066 176.600 -0.007 0.000 0.972 44 E CA -0.922 55.468 56.400 -0.016 0.000 0.804 44 E CB 1.280 30.971 29.700 -0.014 0.000 1.110 44 E HN 0.357 nan 8.360 nan 0.000 0.394 45 R N 3.834 124.330 120.500 -0.006 0.000 2.458 45 R HA 0.065 4.405 4.340 0.001 0.000 0.303 45 R C -0.360 175.944 176.300 0.007 0.000 1.013 45 R CA -0.086 56.012 56.100 -0.004 0.000 1.026 45 R CB 0.136 30.430 30.300 -0.010 0.000 0.948 45 R HN 0.508 nan 8.270 nan 0.000 0.417 46 I N 4.529 125.108 120.570 0.015 0.000 2.575 46 I HA -0.045 4.125 4.170 0.001 0.000 0.285 46 I C 1.341 177.464 176.117 0.010 0.000 1.085 46 I CA 0.094 61.408 61.300 0.023 0.000 1.403 46 I CB 1.351 39.370 38.000 0.031 0.000 1.409 46 I HN 0.788 nan 8.210 nan 0.000 0.557 47 E N 4.320 124.526 120.200 0.010 0.000 2.021 47 E HA -0.071 4.280 4.350 0.001 0.000 0.189 47 E C 0.486 177.087 176.600 0.000 0.000 0.980 47 E CA 0.983 57.386 56.400 0.005 0.000 0.803 47 E CB 0.140 29.843 29.700 0.005 0.000 0.766 47 E HN 0.462 nan 8.360 nan 0.000 0.449 48 K N 1.659 122.054 120.400 -0.008 0.000 3.192 48 K HA 0.176 4.496 4.320 0.001 0.000 0.269 48 K C -0.857 175.713 176.600 -0.050 0.000 1.270 48 K CA -0.244 56.031 56.287 -0.021 0.000 1.249 48 K CB 0.558 33.047 32.500 -0.018 0.000 1.528 48 K HN -0.074 nan 8.250 nan 0.000 0.360 49 V N 1.826 121.718 119.914 -0.037 0.000 2.530 49 V HA 0.055 4.175 4.120 0.001 0.000 0.282 49 V C 0.520 176.547 176.094 -0.112 0.000 1.048 49 V CA -0.110 62.149 62.300 -0.067 0.000 0.997 49 V CB 0.884 32.722 31.823 0.025 0.000 0.987 49 V HN 0.426 nan 8.190 nan 0.000 0.477 50 E N 3.908 123.881 120.200 -0.379 0.000 2.259 50 E HA 0.632 4.983 4.350 0.001 0.000 0.257 50 E C -0.922 175.350 176.600 -0.546 0.000 0.998 50 E CA -0.735 55.367 56.400 -0.498 0.000 0.866 50 E CB 1.901 31.186 29.700 -0.691 0.000 1.220 50 E HN 0.910 nan 8.360 nan 0.000 0.415 51 H N -2.041 116.777 119.070 -0.419 0.000 3.016 51 H HA 0.339 4.896 4.556 0.002 0.000 0.362 51 H C -0.879 174.412 175.328 -0.061 0.000 1.233 51 H CA -0.983 54.830 56.048 -0.392 0.000 1.124 51 H CB 0.856 29.964 29.762 -1.090 0.000 1.850 51 H HN 0.540 nan 8.280 nan 0.000 0.549 52 S N 0.904 116.667 115.700 0.105 0.000 2.608 52 S HA 0.096 4.566 4.470 0.001 0.000 0.261 52 S C -0.162 174.489 174.600 0.086 0.000 1.314 52 S CA -0.697 57.563 58.200 0.100 0.000 0.992 52 S CB 0.568 63.872 63.200 0.173 0.000 0.935 52 S HN 0.576 nan 8.310 nan 0.000 0.564 53 D N 0.762 121.194 120.400 0.053 0.000 2.345 53 D HA 0.201 4.842 4.640 0.001 0.000 0.247 53 D C 0.061 176.393 176.300 0.053 0.000 1.108 53 D CA -0.382 53.648 54.000 0.050 0.000 0.894 53 D CB 0.576 41.388 40.800 0.020 0.000 1.203 53 D HN 0.478 nan 8.370 nan 0.000 0.430 54 L N 1.994 123.256 121.223 0.065 0.000 2.559 54 L HA 0.064 4.405 4.340 0.001 0.000 0.274 54 L C 0.180 177.060 176.870 0.017 0.000 1.205 54 L CA 1.068 55.938 54.840 0.050 0.000 0.907 54 L CB 0.097 42.185 42.059 0.048 0.000 1.153 54 L HN 0.272 nan 8.230 nan 0.000 0.490 55 S N 3.812 119.430 115.700 -0.137 0.000 2.720 55 S HA 0.884 5.355 4.470 0.001 0.000 0.287 55 S C -1.139 173.259 174.600 -0.337 0.000 1.168 55 S CA -0.456 57.560 58.200 -0.306 0.000 0.832 55 S CB 0.924 63.824 63.200 -0.500 0.000 1.166 55 S HN 0.537 nan 8.310 nan 0.000 0.493 56 F N -0.722 119.037 119.950 -0.318 0.000 2.662 56 F HA 0.821 5.348 4.527 0.001 0.000 0.312 56 F C -0.235 175.586 175.800 0.035 0.000 1.113 56 F CA -0.953 56.901 58.000 -0.244 0.000 0.951 56 F CB 0.857 39.588 39.000 -0.448 0.000 1.344 56 F HN 0.387 nan 8.300 nan 0.000 0.462 57 S N 0.359 116.233 115.700 0.290 0.000 2.681 57 S HA 0.296 4.766 4.470 0.001 0.000 0.270 57 S C 0.863 175.442 174.600 -0.036 0.000 1.209 57 S CA -0.899 57.381 58.200 0.133 0.000 0.988 57 S CB 1.237 64.496 63.200 0.099 0.000 1.006 57 S HN 0.692 nan 8.310 nan 0.000 0.558 58 K N 0.861 121.176 120.400 -0.141 0.000 2.211 58 K HA -0.142 4.178 4.320 0.001 0.000 0.204 58 K C 0.709 177.026 176.600 -0.471 0.000 1.047 58 K CA 1.525 57.629 56.287 -0.304 0.000 0.935 58 K CB -0.281 32.098 32.500 -0.203 0.000 0.728 58 K HN 0.619 nan 8.250 nan 0.000 0.452 59 D N -1.585 118.653 120.400 -0.270 0.000 2.325 59 D HA -0.095 4.545 4.640 0.001 0.000 0.225 59 D C -0.176 176.073 176.300 -0.084 0.000 1.096 59 D CA -0.203 53.681 54.000 -0.195 0.000 0.844 59 D CB -0.479 40.297 40.800 -0.040 0.000 0.925 59 D HN 0.361 nan 8.370 nan 0.000 0.513 60 W N -0.017 121.259 121.300 -0.039 0.000 1.828 60 W HA -0.298 4.362 4.660 0.000 0.000 0.253 60 W C 0.381 176.679 176.519 -0.369 0.000 1.019 60 W CA 0.508 57.709 57.345 -0.240 0.000 0.447 60 W CB -2.416 26.866 29.460 -0.297 0.000 2.033 60 W HN 0.200 nan 8.180 nan 0.000 1.268 61 S N 0.767 116.444 115.700 -0.038 0.000 2.576 61 S HA 0.575 5.045 4.470 0.001 0.000 0.276 61 S C -0.152 174.246 174.600 -0.336 0.000 1.339 61 S CA -0.626 57.489 58.200 -0.142 0.000 1.039 61 S CB 0.821 64.012 63.200 -0.016 0.000 0.902 61 S HN 0.064 nan 8.310 nan 0.000 0.516 62 F N 1.553 121.258 119.950 -0.409 0.000 2.370 62 F HA 0.564 5.091 4.527 0.000 0.000 0.319 62 F C 0.237 175.662 175.800 -0.625 0.000 1.129 62 F CA -0.562 57.081 58.000 -0.595 0.000 1.109 62 F CB 0.714 39.163 39.000 -0.917 0.000 1.262 62 F HN 0.762 nan 8.300 nan 0.000 0.534 63 Y N -0.545 119.731 120.300 -0.040 0.000 2.544 63 Y HA 0.823 5.374 4.550 0.000 0.000 0.342 63 Y C -2.062 173.995 175.900 0.261 0.000 1.062 63 Y CA -1.903 56.237 58.100 0.066 0.000 1.023 63 Y CB 1.055 39.542 38.460 0.045 0.000 1.308 63 Y HN 0.478 nan 8.280 nan 0.000 0.457 64 L N 3.730 125.250 121.223 0.494 0.000 2.466 64 L HA 0.556 4.896 4.340 0.001 0.000 0.258 64 L C -1.725 175.480 176.870 0.559 0.000 0.973 64 L CA -1.094 54.027 54.840 0.468 0.000 0.826 64 L CB 2.658 44.981 42.059 0.442 0.000 1.372 64 L HN 0.752 nan 8.230 nan 0.000 0.409 65 L N 1.927 123.448 121.223 0.497 0.000 2.325 65 L HA 0.571 4.912 4.340 0.001 0.000 0.281 65 L C -1.506 175.601 176.870 0.396 0.000 1.004 65 L CA 0.028 55.181 54.840 0.522 0.000 0.823 65 L CB 1.077 43.374 42.059 0.397 0.000 1.236 65 L HN 0.273 nan 8.230 nan 0.000 0.415 66 Y N 5.478 125.971 120.300 0.322 0.000 2.360 66 Y HA 0.648 5.199 4.550 0.002 0.000 0.337 66 Y C -0.621 175.412 175.900 0.221 0.000 1.039 66 Y CA -0.211 58.022 58.100 0.222 0.000 1.109 66 Y CB 1.510 40.022 38.460 0.088 0.000 1.201 66 Y HN 0.603 nan 8.280 nan 0.000 0.458 67 Y N -0.791 119.585 120.300 0.125 0.000 2.609 67 Y HA 0.805 5.355 4.550 0.000 0.000 0.336 67 Y C -0.909 175.035 175.900 0.072 0.000 1.129 67 Y CA -1.423 56.709 58.100 0.054 0.000 1.040 67 Y CB 1.757 40.251 38.460 0.057 0.000 1.310 67 Y HN 0.536 nan 8.280 nan 0.000 0.460 68 T N 0.213 114.834 114.554 0.111 0.000 2.840 68 T HA 0.344 4.694 4.350 0.001 0.000 0.317 68 T C -1.401 173.268 174.700 -0.052 0.000 1.401 68 T CA -0.706 61.399 62.100 0.008 0.000 1.028 68 T CB 1.568 70.390 68.868 -0.076 0.000 1.317 68 T HN 0.830 nan 8.240 nan 0.000 0.495 69 E N 1.220 121.307 120.200 -0.188 0.000 2.392 69 E HA 0.585 4.936 4.350 0.001 0.000 0.256 69 E C -0.733 175.794 176.600 -0.122 0.000 1.145 69 E CA -0.273 55.849 56.400 -0.462 0.000 0.929 69 E CB 0.737 30.183 29.700 -0.423 0.000 0.998 69 E HN 0.532 nan 8.360 nan 0.000 0.442 70 F N -1.848 117.849 119.950 -0.421 0.000 2.714 70 F HA 0.209 4.736 4.527 0.000 0.000 0.313 70 F C -1.695 173.936 175.800 -0.281 0.000 1.104 70 F CA -0.763 57.032 58.000 -0.343 0.000 1.005 70 F CB 1.024 39.717 39.000 -0.512 0.000 1.268 70 F HN 0.144 nan 8.300 nan 0.000 0.449 71 T N 5.298 119.590 114.554 -0.436 0.000 2.821 71 T HA 0.444 4.794 4.350 0.001 0.000 0.307 71 T C -2.731 171.718 174.700 -0.418 0.000 1.034 71 T CA -1.273 60.544 62.100 -0.471 0.000 0.953 71 T CB 1.014 69.772 68.868 -0.184 0.000 0.968 71 T HN 0.358 nan 8.240 nan 0.000 0.462 72 P HA 0.226 nan 4.420 nan 0.000 0.266 72 P C 0.084 177.423 177.300 0.065 0.000 1.195 72 P CA -0.078 62.922 63.100 -0.166 0.000 0.768 72 P CB 0.523 32.159 31.700 -0.106 0.000 0.838 73 T N -1.902 112.788 114.554 0.227 0.000 2.696 73 T HA 0.353 4.703 4.350 0.001 0.000 0.291 73 T C 0.846 175.646 174.700 0.166 0.000 1.095 73 T CA -0.474 61.720 62.100 0.157 0.000 1.026 73 T CB 1.357 70.303 68.868 0.131 0.000 1.390 73 T HN 0.198 nan 8.240 nan 0.000 0.513 74 E N 0.253 120.515 120.200 0.105 0.000 2.107 74 E HA 0.085 4.435 4.350 0.001 0.000 0.191 74 E C 1.471 178.117 176.600 0.077 0.000 0.982 74 E CA 1.395 57.843 56.400 0.079 0.000 0.809 74 E CB -0.019 29.711 29.700 0.050 0.000 0.756 74 E HN 0.550 nan 8.360 nan 0.000 0.459 75 K N 0.195 120.641 120.400 0.076 0.000 2.399 75 K HA 0.167 4.487 4.320 0.001 0.000 0.196 75 K C -0.479 176.154 176.600 0.055 0.000 1.103 75 K CA 0.004 56.325 56.287 0.055 0.000 0.986 75 K CB 0.488 33.007 32.500 0.031 0.000 0.952 75 K HN 0.014 nan 8.250 nan 0.000 0.541 76 D N 2.857 123.301 120.400 0.074 0.000 2.487 76 D HA -0.043 4.598 4.640 0.001 0.000 0.243 76 D C -0.397 175.895 176.300 -0.013 0.000 1.154 76 D CA 0.767 54.761 54.000 -0.009 0.000 0.876 76 D CB 0.565 41.387 40.800 0.037 0.000 1.161 76 D HN 0.157 nan 8.370 nan 0.000 0.478 77 E N 1.816 121.927 120.200 -0.148 0.000 2.191 77 E HA 0.335 4.685 4.350 0.001 0.000 0.278 77 E C -0.766 175.697 176.600 -0.230 0.000 0.972 77 E CA -0.587 55.786 56.400 -0.044 0.000 0.804 77 E CB 1.222 30.913 29.700 -0.014 0.000 1.110 77 E HN 0.336 nan 8.360 nan 0.000 0.394 78 Y N 0.631 121.084 120.300 0.255 0.000 2.485 78 Y HA 0.696 5.246 4.550 0.001 0.000 0.345 78 Y C 0.087 176.083 175.900 0.160 0.000 0.998 78 Y CA -0.657 57.539 58.100 0.161 0.000 1.059 78 Y CB 2.286 40.795 38.460 0.081 0.000 1.234 78 Y HN 0.633 nan 8.280 nan 0.000 0.461 79 A N 0.484 123.433 122.820 0.216 0.000 2.581 79 A HA 0.687 5.007 4.320 0.001 0.000 0.290 79 A C -1.934 175.691 177.584 0.068 0.000 1.119 79 A CA -0.741 51.383 52.037 0.145 0.000 0.670 79 A CB 1.105 20.164 19.000 0.098 0.000 1.280 79 A HN 0.810 nan 8.150 nan 0.000 0.425 80 c N 0.566 119.193 118.600 0.044 0.000 2.369 80 c HA 0.814 5.384 4.570 0.001 0.000 0.322 80 c C -0.050 174.022 174.090 -0.030 0.000 1.258 80 c CA -0.458 55.865 56.329 -0.010 0.000 1.487 80 c CB 0.333 42.839 42.510 -0.007 0.000 2.165 80 c HN 0.861 nan 8.230 nan 0.000 0.483 81 R N 4.844 125.305 120.500 -0.065 0.000 2.265 81 R HA 0.745 5.086 4.340 0.001 0.000 0.328 81 R C -1.554 174.674 176.300 -0.120 0.000 0.969 81 R CA -0.264 55.793 56.100 -0.071 0.000 0.832 81 R CB 1.093 31.358 30.300 -0.058 0.000 1.139 81 R HN 0.662 nan 8.270 nan 0.000 0.457 82 V N 4.469 124.317 119.914 -0.110 0.000 2.604 82 V HA 0.411 4.531 4.120 0.001 0.000 0.305 82 V C -0.469 175.563 176.094 -0.104 0.000 1.043 82 V CA -0.901 61.310 62.300 -0.149 0.000 0.888 82 V CB 1.858 33.581 31.823 -0.167 0.000 0.995 82 V HN 0.854 nan 8.190 nan 0.000 0.429 83 N N 1.942 120.577 118.700 -0.107 0.000 2.238 83 N HA 0.542 5.283 4.740 0.001 0.000 0.302 83 N C -1.566 173.933 175.510 -0.017 0.000 1.072 83 N CA -0.561 52.455 53.050 -0.056 0.000 0.792 83 N CB 1.643 40.094 38.487 -0.060 0.000 1.425 83 N HN 0.912 nan 8.380 nan 0.000 0.478 84 H N 2.069 121.072 119.070 -0.111 0.000 3.016 84 H HA 0.106 4.662 4.556 0.001 0.000 0.362 84 H C 0.123 175.423 175.328 -0.048 0.000 1.233 84 H CA -0.560 55.425 56.048 -0.104 0.000 1.124 84 H CB 2.094 31.780 29.762 -0.127 0.000 1.850 84 H HN 0.373 nan 8.280 nan 0.000 0.549 85 V N 2.754 122.357 119.914 -0.519 0.000 2.568 85 V HA -0.217 3.904 4.120 0.001 0.000 0.253 85 V C 2.032 178.079 176.094 -0.079 0.000 1.072 85 V CA 3.042 65.182 62.300 -0.266 0.000 1.084 85 V CB -0.695 30.954 31.823 -0.290 0.000 0.676 85 V HN 0.904 nan 8.190 nan 0.000 0.469 86 T N -2.089 112.506 114.554 0.069 0.000 3.118 86 T HA 0.163 4.514 4.350 0.001 0.000 0.260 86 T C 0.576 175.341 174.700 0.108 0.000 1.139 86 T CA 0.241 62.439 62.100 0.163 0.000 1.085 86 T CB -0.383 68.669 68.868 0.307 0.000 0.934 86 T HN 0.383 nan 8.240 nan 0.000 0.518 87 L N 1.509 122.783 121.223 0.086 0.000 2.295 87 L HA 0.411 4.751 4.340 0.001 0.000 0.285 87 L C 1.248 178.129 176.870 0.018 0.000 1.035 87 L CA -0.771 54.097 54.840 0.047 0.000 0.806 87 L CB 1.775 43.858 42.059 0.041 0.000 1.214 87 L HN 0.038 nan 8.230 nan 0.000 0.426 88 S N 1.454 117.162 115.700 0.014 0.000 2.382 88 S HA -0.121 4.349 4.470 0.001 0.000 0.228 88 S C 0.365 174.964 174.600 -0.002 0.000 1.027 88 S CA 0.998 59.201 58.200 0.005 0.000 0.991 88 S CB -0.134 63.070 63.200 0.006 0.000 0.823 88 S HN 0.772 nan 8.310 nan 0.000 0.469 89 Q N -0.460 119.339 119.800 -0.002 0.000 2.534 89 Q HA 0.502 4.843 4.340 0.001 0.000 0.290 89 Q C -3.514 172.479 176.000 -0.011 0.000 0.991 89 Q CA -2.495 53.303 55.803 -0.009 0.000 0.783 89 Q CB 0.720 29.453 28.738 -0.008 0.000 1.470 89 Q HN -0.164 nan 8.270 nan 0.000 0.406 90 P HA -0.070 nan 4.420 nan 0.000 0.261 90 P C -1.239 176.048 177.300 -0.021 0.000 1.173 90 P CA 0.311 63.394 63.100 -0.028 0.000 0.760 90 P CB 0.384 32.064 31.700 -0.033 0.000 0.783 91 K N 4.202 124.587 120.400 -0.025 0.000 2.211 91 K HA 0.336 4.657 4.320 0.001 0.000 0.275 91 K C -0.618 175.972 176.600 -0.016 0.000 1.024 91 K CA -0.551 55.727 56.287 -0.016 0.000 0.887 91 K CB 0.477 32.968 32.500 -0.014 0.000 1.084 91 K HN 0.309 nan 8.250 nan 0.000 0.463 92 I N 5.081 125.650 120.570 -0.003 0.000 2.336 92 I HA 0.247 4.417 4.170 0.001 0.000 0.292 92 I C -0.468 175.664 176.117 0.024 0.000 0.991 92 I CA -0.857 60.447 61.300 0.006 0.000 1.227 92 I CB 1.451 39.456 38.000 0.008 0.000 1.366 92 I HN 0.322 nan 8.210 nan 0.000 0.466 93 V N 6.991 126.928 119.914 0.039 0.000 2.409 93 V HA 0.313 4.434 4.120 0.001 0.000 0.290 93 V C 0.281 176.436 176.094 0.102 0.000 1.017 93 V CA -1.025 61.315 62.300 0.066 0.000 0.841 93 V CB 1.615 33.483 31.823 0.075 0.000 1.003 93 V HN 0.634 nan 8.190 nan 0.000 0.426 94 K N 2.928 123.392 120.400 0.106 0.000 2.237 94 K HA 0.206 4.527 4.320 0.001 0.000 0.270 94 K C -0.490 176.245 176.600 0.226 0.000 1.015 94 K CA -0.451 55.926 56.287 0.149 0.000 0.949 94 K CB 1.213 33.774 32.500 0.102 0.000 0.976 94 K HN 0.663 nan 8.250 nan 0.000 0.472 95 W N 3.736 125.092 121.300 0.094 0.000 2.311 95 W HA 0.070 4.731 4.660 0.002 0.000 0.310 95 W C -0.615 175.976 176.519 0.119 0.000 1.274 95 W CA -0.193 57.219 57.345 0.111 0.000 1.215 95 W CB 0.499 30.033 29.460 0.123 0.000 1.227 95 W HN 0.408 nan 8.180 nan 0.000 0.523 96 D N 6.118 126.306 120.400 -0.354 0.000 2.471 96 D HA 0.131 4.771 4.640 0.001 0.000 0.245 96 D C 1.324 177.239 176.300 -0.641 0.000 1.116 96 D CA -0.500 53.223 54.000 -0.461 0.000 0.853 96 D CB 1.126 41.835 40.800 -0.152 0.000 1.123 96 D HN 0.700 nan 8.370 nan 0.000 0.540 97 R N 2.060 121.994 120.500 -0.943 0.000 2.355 97 R HA -0.051 4.289 4.340 0.001 0.000 0.219 97 R C -0.298 175.932 176.300 -0.117 0.000 1.107 97 R CA 0.872 56.675 56.100 -0.496 0.000 1.021 97 R CB 0.119 30.154 30.300 -0.441 0.000 0.852 97 R HN 0.147 nan 8.270 nan 0.000 0.475 98 D N -0.034 120.289 120.400 -0.129 0.000 2.424 98 D HA 0.198 4.838 4.640 0.001 0.000 0.220 98 D C 0.085 176.381 176.300 -0.007 0.000 1.150 98 D CA 0.224 54.200 54.000 -0.041 0.000 0.831 98 D CB 0.498 41.268 40.800 -0.050 0.000 0.981 98 D HN 0.157 nan 8.370 nan 0.000 0.500 99 M N 0.000 119.611 119.600 0.019 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.331 55.300 0.053 0.000 0.988 99 M CB 0.000 32.629 32.600 0.048 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411