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 1zhl_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 0.000 176.142 176.117 0.042 0.000 1.063 1 I CA 0.000 61.309 61.300 0.016 0.000 1.566 1 I CB 0.000 38.012 38.000 0.020 0.000 1.214 2 Q N 0.843 120.695 119.800 0.088 0.000 2.297 2 Q HA 0.696 5.037 4.340 0.001 0.000 0.268 2 Q C -1.271 174.836 176.000 0.178 0.000 1.045 2 Q CA -1.010 54.894 55.803 0.169 0.000 0.861 2 Q CB 2.666 31.518 28.738 0.191 0.000 1.344 2 Q HN 0.418 nan 8.270 nan 0.000 0.452 3 R N 0.299 120.954 120.500 0.257 0.000 2.513 3 R HA 0.376 4.717 4.340 0.001 0.000 0.301 3 R C -0.776 175.640 176.300 0.194 0.000 0.968 3 R CA -0.458 55.762 56.100 0.200 0.000 0.872 3 R CB 2.168 32.576 30.300 0.181 0.000 1.177 3 R HN 0.466 nan 8.270 nan 0.000 0.444 4 T N 3.926 118.552 114.554 0.121 0.000 2.913 4 T HA 0.286 4.636 4.350 0.001 0.000 0.297 4 T C -2.141 172.563 174.700 0.007 0.000 1.029 4 T CA -1.601 60.524 62.100 0.041 0.000 1.104 4 T CB 0.747 69.654 68.868 0.065 0.000 0.964 4 T HN 0.341 nan 8.240 nan 0.000 0.532 5 P HA 0.268 nan 4.420 nan 0.000 0.275 5 P C -0.760 176.554 177.300 0.023 0.000 1.227 5 P CA -0.555 62.541 63.100 -0.006 0.000 0.781 5 P CB 0.649 32.190 31.700 -0.265 0.000 0.906 6 K N 2.790 123.235 120.400 0.074 0.000 2.118 6 K HA 0.532 4.853 4.320 0.001 0.000 0.267 6 K C 0.156 176.789 176.600 0.054 0.000 0.991 6 K CA -0.640 55.684 56.287 0.062 0.000 0.916 6 K CB 0.931 33.476 32.500 0.074 0.000 1.041 6 K HN 0.509 nan 8.250 nan 0.000 0.455 7 I N 2.069 122.680 120.570 0.069 0.000 2.534 7 I HA 0.225 4.396 4.170 0.001 0.000 0.288 7 I C -0.454 175.757 176.117 0.156 0.000 1.077 7 I CA -0.592 60.763 61.300 0.092 0.000 1.051 7 I CB 2.095 40.126 38.000 0.051 0.000 1.234 7 I HN 0.242 nan 8.210 nan 0.000 0.425 8 Q N 5.110 125.064 119.800 0.256 0.000 2.323 8 Q HA 0.635 4.976 4.340 0.001 0.000 0.271 8 Q C -1.447 174.835 176.000 0.469 0.000 1.048 8 Q CA -0.836 55.170 55.803 0.339 0.000 0.792 8 Q CB 3.679 32.616 28.738 0.332 0.000 1.280 8 Q HN 0.396 nan 8.270 nan 0.000 0.441 9 V N 3.805 123.979 119.914 0.433 0.000 2.448 9 V HA 0.621 4.741 4.120 0.001 0.000 0.295 9 V C -1.060 175.372 176.094 0.564 0.000 1.025 9 V CA -0.625 61.886 62.300 0.351 0.000 0.859 9 V CB 0.441 32.423 31.823 0.264 0.000 0.988 9 V HN 0.753 nan 8.190 nan 0.000 0.431 10 Y N 1.627 122.040 120.300 0.188 0.000 2.750 10 Y HA 0.774 5.325 4.550 0.001 0.000 0.335 10 Y C -0.342 175.573 175.900 0.025 0.000 1.252 10 Y CA -1.360 56.904 58.100 0.273 0.000 1.064 10 Y CB 0.929 39.521 38.460 0.220 0.000 1.321 10 Y HN 0.537 nan 8.280 nan 0.000 0.451 11 S N 0.633 116.487 115.700 0.257 0.000 2.608 11 S HA 0.466 4.936 4.470 0.001 0.000 0.291 11 S C 0.715 175.410 174.600 0.157 0.000 1.146 11 S CA -0.537 57.725 58.200 0.103 0.000 1.043 11 S CB 2.263 65.659 63.200 0.326 0.000 1.037 11 S HN 1.025 nan 8.310 nan 0.000 0.520 12 R N 0.687 121.206 120.500 0.031 0.000 2.066 12 R HA -0.044 4.296 4.340 0.001 0.000 0.232 12 R C 0.096 176.276 176.300 -0.201 0.000 1.131 12 R CA 1.183 57.190 56.100 -0.154 0.000 0.955 12 R CB -0.180 29.887 30.300 -0.388 0.000 0.851 12 R HN 0.783 nan 8.270 nan 0.000 0.432 13 H N -0.429 118.749 119.070 0.181 0.000 2.651 13 H HA 0.355 4.911 4.556 0.000 0.000 0.353 13 H C -2.312 173.118 175.328 0.169 0.000 1.178 13 H CA -2.909 53.226 56.048 0.145 0.000 1.224 13 H CB 1.056 30.891 29.762 0.122 0.000 1.702 13 H HN 0.034 nan 8.280 nan 0.000 0.550 14 P HA 0.010 nan 4.420 nan 0.000 0.264 14 P C -0.579 176.855 177.300 0.223 0.000 1.183 14 P CA 0.075 63.305 63.100 0.216 0.000 0.763 14 P CB 0.329 32.118 31.700 0.148 0.000 0.807 15 A N 3.817 126.799 122.820 0.270 0.000 2.492 15 A HA 0.149 4.469 4.320 0.001 0.000 0.254 15 A C 0.142 177.821 177.584 0.158 0.000 1.091 15 A CA 0.206 52.409 52.037 0.277 0.000 0.768 15 A CB -0.266 19.030 19.000 0.494 0.000 1.028 15 A HN 0.539 nan 8.150 nan 0.000 0.498 16 E N 2.820 123.075 120.200 0.091 0.000 2.255 16 E HA 0.131 4.481 4.350 0.001 0.000 0.256 16 E C -1.033 175.578 176.600 0.018 0.000 0.887 16 E CA -0.941 55.489 56.400 0.049 0.000 0.782 16 E CB 1.132 30.848 29.700 0.027 0.000 1.214 16 E HN 0.726 nan 8.360 nan 0.000 0.417 17 N N 1.410 120.133 118.700 0.038 0.000 2.359 17 N HA -0.038 4.703 4.740 0.001 0.000 0.261 17 N C 1.096 176.603 175.510 -0.004 0.000 1.267 17 N CA 1.543 54.609 53.050 0.027 0.000 0.864 17 N CB 0.989 39.504 38.487 0.045 0.000 1.063 17 N HN 0.960 nan 8.380 nan 0.000 0.474 18 G N 1.198 109.982 108.800 -0.027 0.000 2.199 18 G HA2 -0.298 3.663 3.960 0.001 0.000 0.254 18 G HA3 -0.298 3.663 3.960 0.001 0.000 0.254 18 G C 0.197 175.061 174.900 -0.060 0.000 0.982 18 G CA 0.414 45.493 45.100 -0.035 0.000 0.632 18 G HN 0.645 nan 8.290 nan 0.000 0.529 19 K N 1.197 121.550 120.400 -0.080 0.000 2.235 19 K HA 0.604 4.924 4.320 0.001 0.000 0.266 19 K C 0.611 177.120 176.600 -0.151 0.000 0.980 19 K CA 0.018 56.253 56.287 -0.087 0.000 0.849 19 K CB 1.143 33.611 32.500 -0.054 0.000 1.098 19 K HN 0.151 nan 8.250 nan 0.000 0.445 20 S N 3.105 118.723 115.700 -0.137 0.000 2.558 20 S HA 0.036 4.506 4.470 0.001 0.000 0.288 20 S C -0.248 174.258 174.600 -0.156 0.000 1.318 20 S CA 0.023 58.111 58.200 -0.187 0.000 1.056 20 S CB 0.180 63.298 63.200 -0.136 0.000 0.853 20 S HN 0.823 nan 8.310 nan 0.000 0.505 21 N N 1.332 119.885 118.700 -0.245 0.000 3.439 21 N HA 0.493 5.234 4.740 0.001 0.000 0.313 21 N C -2.106 173.387 175.510 -0.028 0.000 1.598 21 N CA -0.527 52.526 53.050 0.004 0.000 0.830 21 N CB 0.690 39.115 38.487 -0.103 0.000 1.849 21 N HN 0.514 nan 8.380 nan 0.000 0.598 22 F N 0.960 121.057 119.950 0.244 0.000 2.547 22 F HA 0.484 5.011 4.527 0.001 0.000 0.316 22 F C -0.198 175.554 175.800 -0.080 0.000 1.121 22 F CA -0.705 57.382 58.000 0.144 0.000 0.911 22 F CB 1.609 40.616 39.000 0.011 0.000 1.179 22 F HN 0.215 nan 8.300 nan 0.000 0.443 23 L N 5.150 126.154 121.223 -0.365 0.000 2.275 23 L HA 0.533 4.873 4.340 0.001 0.000 0.288 23 L C -0.859 175.735 176.870 -0.460 0.000 1.046 23 L CA -0.110 54.142 54.840 -0.980 0.000 0.805 23 L CB 0.279 41.361 42.059 -1.629 0.000 1.193 23 L HN 0.460 nan 8.230 nan 0.000 0.426 24 N N 3.678 122.053 118.700 -0.542 0.000 2.319 24 N HA 0.440 5.180 4.740 0.001 0.000 0.305 24 N C -1.493 173.787 175.510 -0.384 0.000 1.103 24 N CA -0.348 52.429 53.050 -0.455 0.000 0.815 24 N CB 1.969 39.948 38.487 -0.846 0.000 1.288 24 N HN 0.621 nan 8.380 nan 0.000 0.493 25 c N 3.125 121.695 118.600 -0.051 0.000 2.383 25 c HA 0.421 4.991 4.570 0.001 0.000 0.330 25 c C -1.145 173.140 174.090 0.325 0.000 1.168 25 c CA -0.734 55.659 56.329 0.106 0.000 1.374 25 c CB -1.173 41.374 42.510 0.062 0.000 2.014 25 c HN 0.680 nan 8.230 nan 0.000 0.439 26 Y N 6.709 127.177 120.300 0.279 0.000 2.353 26 Y HA 0.587 5.137 4.550 0.001 0.000 0.340 26 Y C -0.081 175.997 175.900 0.298 0.000 0.972 26 Y CA -0.609 57.696 58.100 0.342 0.000 1.157 26 Y CB 1.227 39.940 38.460 0.421 0.000 1.157 26 Y HN 0.663 nan 8.280 nan 0.000 0.495 27 V N 3.665 123.577 119.914 -0.003 0.000 2.435 27 V HA 0.935 5.055 4.120 0.001 0.000 0.290 27 V C -0.418 175.686 176.094 0.017 0.000 1.030 27 V CA -0.278 62.023 62.300 0.003 0.000 0.881 27 V CB 0.802 32.618 31.823 -0.011 0.000 0.983 27 V HN 0.826 nan 8.190 nan 0.000 0.445 28 S N 1.739 117.487 115.700 0.080 0.000 2.656 28 S HA 0.837 5.308 4.470 0.001 0.000 0.273 28 S C 0.684 175.403 174.600 0.198 0.000 1.168 28 S CA -0.013 58.237 58.200 0.083 0.000 0.817 28 S CB 1.137 64.214 63.200 -0.204 0.000 1.146 28 S HN 2.591 nan 8.310 nan 0.000 0.475 29 G N 0.286 109.132 108.800 0.076 0.000 2.168 29 G HA2 -0.215 3.745 3.960 0.001 0.000 0.257 29 G HA3 -0.215 3.745 3.960 0.001 0.000 0.257 29 G C -0.173 174.804 174.900 0.129 0.000 0.997 29 G CA 0.830 45.977 45.100 0.078 0.000 0.708 29 G HN 1.612 nan 8.290 nan 0.000 0.520 30 F N -1.095 118.899 119.950 0.074 0.000 2.440 30 F HA 0.906 5.433 4.527 0.000 0.000 0.328 30 F C 0.105 176.074 175.800 0.282 0.000 1.070 30 F CA -1.738 56.282 58.000 0.033 0.000 1.011 30 F CB 1.489 40.329 39.000 -0.266 0.000 1.226 30 F HN 0.178 nan 8.300 nan 0.000 0.491 31 H N 1.413 120.745 119.070 0.436 0.000 3.129 31 H HA 0.297 4.854 4.556 0.001 0.000 0.342 31 H C -3.044 172.577 175.328 0.488 0.000 1.092 31 H CA -1.489 54.839 56.048 0.467 0.000 1.310 31 H CB 2.952 32.849 29.762 0.227 0.000 1.932 31 H HN 0.506 nan 8.280 nan 0.000 0.507 32 P HA 0.011 nan 4.420 nan 0.000 0.275 32 P C 0.721 178.164 177.300 0.238 0.000 1.270 32 P CA -0.006 63.224 63.100 0.217 0.000 0.791 32 P CB 0.887 32.668 31.700 0.134 0.000 1.089 33 S N -2.138 113.404 115.700 -0.264 0.000 2.428 33 S HA -0.054 4.417 4.470 0.001 0.000 0.230 33 S C 0.560 175.162 174.600 0.004 0.000 1.014 33 S CA 0.394 58.307 58.200 -0.479 0.000 0.957 33 S CB -0.918 61.477 63.200 -1.341 0.000 0.784 33 S HN 0.349 nan 8.310 nan 0.000 0.499 34 D N 1.720 122.101 120.400 -0.031 0.000 2.450 34 D HA 0.423 5.064 4.640 0.001 0.000 0.247 34 D C -0.407 175.903 176.300 0.017 0.000 1.162 34 D CA 0.598 54.580 54.000 -0.031 0.000 0.879 34 D CB 0.671 41.426 40.800 -0.076 0.000 1.163 34 D HN 0.440 nan 8.370 nan 0.000 0.472 35 I N 0.983 121.536 120.570 -0.028 0.000 2.842 35 I HA 0.126 4.296 4.170 0.001 0.000 0.297 35 I C -1.546 174.494 176.117 -0.129 0.000 1.380 35 I CA -0.668 60.572 61.300 -0.099 0.000 1.018 35 I CB 1.966 39.747 38.000 -0.365 0.000 1.311 35 I HN 0.009 nan 8.210 nan 0.000 0.439 36 E N 6.181 126.283 120.200 -0.163 0.000 2.176 36 E HA 0.561 4.911 4.350 0.001 0.000 0.267 36 E C -1.369 175.055 176.600 -0.293 0.000 0.893 36 E CA -0.559 55.731 56.400 -0.183 0.000 0.761 36 E CB 2.623 32.247 29.700 -0.125 0.000 1.133 36 E HN 0.311 nan 8.360 nan 0.000 0.409 37 V N 3.155 122.796 119.914 -0.456 0.000 2.577 37 V HA 0.378 4.498 4.120 0.001 0.000 0.303 37 V C -0.593 175.230 176.094 -0.451 0.000 1.042 37 V CA -0.866 61.061 62.300 -0.622 0.000 0.872 37 V CB 2.236 33.254 31.823 -1.342 0.000 0.998 37 V HN 0.520 nan 8.190 nan 0.000 0.423 38 D N 3.911 124.150 120.400 -0.268 0.000 2.575 38 D HA 0.609 5.249 4.640 0.001 0.000 0.236 38 D C -0.835 175.399 176.300 -0.110 0.000 1.075 38 D CA -0.336 53.575 54.000 -0.148 0.000 0.860 38 D CB 3.036 43.780 40.800 -0.094 0.000 1.475 38 D HN 0.291 nan 8.370 nan 0.000 0.474 39 L N 1.749 122.935 121.223 -0.061 0.000 2.307 39 L HA 0.495 4.835 4.340 0.001 0.000 0.284 39 L C -0.353 176.519 176.870 0.003 0.000 1.023 39 L CA -0.718 54.101 54.840 -0.035 0.000 0.810 39 L CB 1.262 43.294 42.059 -0.045 0.000 1.231 39 L HN 0.119 nan 8.230 nan 0.000 0.423 40 L N 3.520 124.763 121.223 0.033 0.000 2.334 40 L HA 0.572 4.912 4.340 0.001 0.000 0.273 40 L C -0.341 176.568 176.870 0.065 0.000 1.013 40 L CA -0.704 54.158 54.840 0.037 0.000 0.816 40 L CB 2.031 44.097 42.059 0.012 0.000 1.278 40 L HN 0.505 nan 8.230 nan 0.000 0.431 41 K N 2.944 123.340 120.400 -0.008 0.000 2.483 41 K HA 0.274 4.595 4.320 0.001 0.000 0.256 41 K C -0.537 175.960 176.600 -0.171 0.000 0.961 41 K CA -0.473 55.705 56.287 -0.182 0.000 0.873 41 K CB 0.641 33.115 32.500 -0.044 0.000 1.107 41 K HN 0.658 nan 8.250 nan 0.000 0.432 42 N N 3.251 121.819 118.700 -0.221 0.000 2.727 42 N HA -0.218 4.522 4.740 0.001 0.000 0.249 42 N C 0.570 176.040 175.510 -0.065 0.000 1.048 42 N CA 1.502 54.478 53.050 -0.124 0.000 0.714 42 N CB -1.224 37.198 38.487 -0.110 0.000 0.959 42 N HN 1.121 nan 8.380 nan 0.000 0.544 43 G N -1.116 107.654 108.800 -0.050 0.000 2.267 43 G HA2 -0.339 3.621 3.960 0.001 0.000 0.257 43 G HA3 -0.339 3.621 3.960 0.001 0.000 0.257 43 G C -0.095 174.792 174.900 -0.022 0.000 0.998 43 G CA 0.731 45.815 45.100 -0.027 0.000 0.620 43 G HN 0.566 nan 8.290 nan 0.000 0.529 44 E N 0.538 120.723 120.200 -0.025 0.000 2.266 44 E HA 0.454 4.804 4.350 0.001 0.000 0.277 44 E C 0.519 177.114 176.600 -0.008 0.000 1.018 44 E CA -0.860 55.531 56.400 -0.016 0.000 0.840 44 E CB 1.161 30.853 29.700 -0.014 0.000 1.082 44 E HN 0.321 nan 8.360 nan 0.000 0.395 45 R N 3.057 123.553 120.500 -0.007 0.000 2.489 45 R HA 0.128 4.469 4.340 0.001 0.000 0.287 45 R C -0.409 175.894 176.300 0.005 0.000 1.053 45 R CA -0.153 55.944 56.100 -0.005 0.000 1.036 45 R CB 0.286 30.579 30.300 -0.013 0.000 0.966 45 R HN 0.497 nan 8.270 nan 0.000 0.432 46 I N 4.321 124.899 120.570 0.013 0.000 2.441 46 I HA 0.069 4.240 4.170 0.001 0.000 0.287 46 I C 0.543 176.665 176.117 0.010 0.000 1.049 46 I CA -0.026 61.287 61.300 0.022 0.000 1.381 46 I CB 1.278 39.298 38.000 0.035 0.000 1.409 46 I HN 0.556 nan 8.210 nan 0.000 0.523 47 E N 5.607 125.813 120.200 0.009 0.000 2.314 47 E HA 0.262 4.612 4.350 0.001 0.000 0.262 47 E C -0.169 176.432 176.600 0.001 0.000 1.093 47 E CA -0.744 55.659 56.400 0.005 0.000 0.908 47 E CB 0.623 30.326 29.700 0.005 0.000 1.091 47 E HN 0.392 nan 8.360 nan 0.000 0.425 48 K N -0.991 119.409 120.400 0.001 0.000 3.281 48 K HA -0.158 4.163 4.320 0.001 0.000 0.295 48 K C -0.568 176.014 176.600 -0.030 0.000 1.233 48 K CA 0.074 56.355 56.287 -0.009 0.000 0.866 48 K CB -1.725 30.768 32.500 -0.010 0.000 1.265 48 K HN 0.238 nan 8.250 nan 0.000 0.482 49 V N 1.850 121.754 119.914 -0.015 0.000 2.585 49 V HA -0.015 4.106 4.120 0.001 0.000 0.296 49 V C 1.007 177.054 176.094 -0.078 0.000 1.035 49 V CA 0.532 62.808 62.300 -0.040 0.000 1.084 49 V CB 0.973 32.821 31.823 0.042 0.000 0.953 49 V HN 0.146 nan 8.190 nan 0.000 0.483 50 E N 4.101 124.102 120.200 -0.332 0.000 2.232 50 E HA 0.578 4.929 4.350 0.001 0.000 0.265 50 E C -0.723 175.565 176.600 -0.520 0.000 1.001 50 E CA -0.653 55.461 56.400 -0.477 0.000 0.870 50 E CB 1.553 30.803 29.700 -0.750 0.000 1.175 50 E HN 0.910 nan 8.360 nan 0.000 0.407 51 H N -1.886 116.935 119.070 -0.415 0.000 3.016 51 H HA 0.337 4.894 4.556 0.002 0.000 0.362 51 H C -0.889 174.407 175.328 -0.053 0.000 1.233 51 H CA -1.020 54.806 56.048 -0.370 0.000 1.124 51 H CB 0.838 29.987 29.762 -1.021 0.000 1.850 51 H HN 0.526 nan 8.280 nan 0.000 0.549 52 S N 1.008 116.745 115.700 0.063 0.000 2.608 52 S HA 0.106 4.577 4.470 0.001 0.000 0.261 52 S C -0.181 174.433 174.600 0.022 0.000 1.314 52 S CA -0.715 57.520 58.200 0.058 0.000 0.992 52 S CB 0.583 63.875 63.200 0.152 0.000 0.935 52 S HN 0.580 nan 8.310 nan 0.000 0.564 53 D N 0.833 121.239 120.400 0.010 0.000 2.345 53 D HA 0.192 4.833 4.640 0.001 0.000 0.247 53 D C 0.094 176.414 176.300 0.033 0.000 1.108 53 D CA -0.370 53.639 54.000 0.016 0.000 0.894 53 D CB 0.542 41.341 40.800 -0.002 0.000 1.203 53 D HN 0.479 nan 8.370 nan 0.000 0.430 54 L N 2.014 123.267 121.223 0.049 0.000 2.601 54 L HA 0.061 4.401 4.340 0.001 0.000 0.277 54 L C 0.191 177.062 176.870 0.002 0.000 1.219 54 L CA 1.069 55.930 54.840 0.035 0.000 0.915 54 L CB 0.104 42.183 42.059 0.033 0.000 1.160 54 L HN 0.292 nan 8.230 nan 0.000 0.494 55 S N 3.808 119.420 115.700 -0.146 0.000 2.705 55 S HA 0.881 5.352 4.470 0.001 0.000 0.280 55 S C -1.126 173.258 174.600 -0.360 0.000 1.174 55 S CA -0.453 57.553 58.200 -0.323 0.000 0.823 55 S CB 0.901 63.797 63.200 -0.507 0.000 1.162 55 S HN 0.544 nan 8.310 nan 0.000 0.487 56 F N -0.709 119.050 119.950 -0.318 0.000 2.685 56 F HA 0.833 5.361 4.527 0.001 0.000 0.315 56 F C -0.211 175.622 175.800 0.057 0.000 1.126 56 F CA -0.955 56.909 58.000 -0.227 0.000 0.950 56 F CB 0.868 39.631 39.000 -0.395 0.000 1.360 56 F HN 0.395 nan 8.300 nan 0.000 0.469 57 S N 0.224 116.105 115.700 0.302 0.000 2.713 57 S HA 0.307 4.777 4.470 0.001 0.000 0.277 57 S C 0.839 175.416 174.600 -0.038 0.000 1.168 57 S CA -0.889 57.394 58.200 0.139 0.000 0.994 57 S CB 1.300 64.562 63.200 0.104 0.000 1.054 57 S HN 0.691 nan 8.310 nan 0.000 0.555 58 K N 0.900 121.211 120.400 -0.149 0.000 2.211 58 K HA -0.138 4.183 4.320 0.001 0.000 0.204 58 K C 0.736 177.029 176.600 -0.512 0.000 1.047 58 K CA 1.522 57.615 56.287 -0.324 0.000 0.935 58 K CB -0.245 32.128 32.500 -0.212 0.000 0.728 58 K HN 0.608 nan 8.250 nan 0.000 0.452 59 D N -1.530 118.692 120.400 -0.296 0.000 2.325 59 D HA -0.096 4.544 4.640 0.001 0.000 0.225 59 D C -0.209 176.023 176.300 -0.113 0.000 1.096 59 D CA -0.203 53.663 54.000 -0.224 0.000 0.844 59 D CB -0.493 40.276 40.800 -0.052 0.000 0.925 59 D HN 0.373 nan 8.370 nan 0.000 0.513 60 W N -0.003 121.275 121.300 -0.037 0.000 1.839 60 W HA -0.300 4.360 4.660 0.000 0.000 0.248 60 W C 0.414 176.714 176.519 -0.364 0.000 0.999 60 W CA 0.505 57.707 57.345 -0.238 0.000 0.444 60 W CB -2.437 26.842 29.460 -0.302 0.000 2.008 60 W HN 0.198 nan 8.180 nan 0.000 1.324 61 S N 0.815 116.496 115.700 -0.032 0.000 2.576 61 S HA 0.552 5.023 4.470 0.001 0.000 0.276 61 S C -0.156 174.259 174.600 -0.308 0.000 1.339 61 S CA -0.592 57.531 58.200 -0.127 0.000 1.039 61 S CB 0.788 63.983 63.200 -0.009 0.000 0.902 61 S HN 0.066 nan 8.310 nan 0.000 0.516 62 F N 1.545 121.262 119.950 -0.387 0.000 2.370 62 F HA 0.562 5.090 4.527 0.000 0.000 0.324 62 F C 0.235 175.641 175.800 -0.656 0.000 1.116 62 F CA -0.599 57.042 58.000 -0.599 0.000 1.123 62 F CB 0.716 39.161 39.000 -0.925 0.000 1.238 62 F HN 0.759 nan 8.300 nan 0.000 0.536 63 Y N -0.456 119.803 120.300 -0.069 0.000 2.513 63 Y HA 0.824 5.374 4.550 0.001 0.000 0.340 63 Y C -2.061 173.983 175.900 0.240 0.000 1.055 63 Y CA -1.912 56.210 58.100 0.036 0.000 1.020 63 Y CB 1.052 39.526 38.460 0.024 0.000 1.301 63 Y HN 0.482 nan 8.280 nan 0.000 0.453 64 L N 3.884 125.396 121.223 0.482 0.000 2.466 64 L HA 0.546 4.887 4.340 0.001 0.000 0.258 64 L C -1.712 175.477 176.870 0.533 0.000 0.973 64 L CA -1.094 54.019 54.840 0.455 0.000 0.826 64 L CB 2.634 44.957 42.059 0.439 0.000 1.372 64 L HN 0.749 nan 8.230 nan 0.000 0.409 65 L N 2.149 123.655 121.223 0.472 0.000 2.305 65 L HA 0.558 4.899 4.340 0.001 0.000 0.284 65 L C -1.446 175.657 176.870 0.387 0.000 1.013 65 L CA 0.024 55.165 54.840 0.502 0.000 0.819 65 L CB 1.014 43.300 42.059 0.379 0.000 1.227 65 L HN 0.268 nan 8.230 nan 0.000 0.417 66 Y N 5.435 125.930 120.300 0.326 0.000 2.360 66 Y HA 0.646 5.197 4.550 0.002 0.000 0.337 66 Y C -0.607 175.441 175.900 0.245 0.000 1.039 66 Y CA -0.154 58.088 58.100 0.236 0.000 1.109 66 Y CB 1.505 40.020 38.460 0.092 0.000 1.201 66 Y HN 0.599 nan 8.280 nan 0.000 0.458 67 Y N -0.896 119.481 120.300 0.128 0.000 2.609 67 Y HA 0.793 5.343 4.550 0.000 0.000 0.336 67 Y C -0.932 175.013 175.900 0.075 0.000 1.129 67 Y CA -1.434 56.697 58.100 0.051 0.000 1.040 67 Y CB 1.745 40.229 38.460 0.040 0.000 1.310 67 Y HN 0.536 nan 8.280 nan 0.000 0.460 68 T N 0.732 115.359 114.554 0.122 0.000 2.885 68 T HA 0.336 4.687 4.350 0.001 0.000 0.322 68 T C -1.648 173.045 174.700 -0.011 0.000 1.387 68 T CA -0.715 61.404 62.100 0.032 0.000 1.041 68 T CB 1.264 70.100 68.868 -0.054 0.000 1.287 68 T HN 0.986 nan 8.240 nan 0.000 0.491 69 E N 2.809 122.921 120.200 -0.147 0.000 2.383 69 E HA 0.558 4.909 4.350 0.001 0.000 0.264 69 E C -0.711 175.826 176.600 -0.106 0.000 1.050 69 E CA -0.551 55.597 56.400 -0.420 0.000 0.896 69 E CB 0.539 29.966 29.700 -0.454 0.000 0.982 69 E HN 0.484 nan 8.360 nan 0.000 0.424 70 F N -1.158 118.537 119.950 -0.425 0.000 2.703 70 F HA 0.428 4.955 4.527 0.000 0.000 0.308 70 F C -1.785 173.834 175.800 -0.302 0.000 1.126 70 F CA -1.161 56.624 58.000 -0.359 0.000 0.959 70 F CB 1.371 40.016 39.000 -0.592 0.000 1.297 70 F HN 0.264 nan 8.300 nan 0.000 0.441 71 T N 4.010 118.264 114.554 -0.501 0.000 2.842 71 T HA 0.492 4.842 4.350 0.001 0.000 0.308 71 T C -2.834 171.599 174.700 -0.445 0.000 1.041 71 T CA -1.191 60.605 62.100 -0.505 0.000 0.964 71 T CB 1.122 69.871 68.868 -0.198 0.000 0.972 71 T HN 0.357 nan 8.240 nan 0.000 0.460 72 P HA 0.216 nan 4.420 nan 0.000 0.266 72 P C 0.077 177.419 177.300 0.070 0.000 1.195 72 P CA -0.017 62.996 63.100 -0.144 0.000 0.768 72 P CB 0.530 32.200 31.700 -0.050 0.000 0.838 73 T N -1.956 112.731 114.554 0.222 0.000 2.804 73 T HA 0.314 4.665 4.350 0.001 0.000 0.290 73 T C 0.819 175.618 174.700 0.165 0.000 1.099 73 T CA -0.633 61.556 62.100 0.149 0.000 1.011 73 T CB 1.546 70.488 68.868 0.124 0.000 1.291 73 T HN 0.351 nan 8.240 nan 0.000 0.523 74 E N 0.029 120.291 120.200 0.104 0.000 2.158 74 E HA -0.009 4.341 4.350 0.001 0.000 0.191 74 E C 1.619 178.267 176.600 0.079 0.000 0.982 74 E CA 0.656 57.105 56.400 0.082 0.000 0.823 74 E CB 0.073 29.803 29.700 0.051 0.000 0.766 74 E HN 0.604 nan 8.360 nan 0.000 0.468 75 K N 0.421 120.865 120.400 0.072 0.000 2.078 75 K HA 0.028 4.348 4.320 0.001 0.000 0.203 75 K C 0.288 176.919 176.600 0.050 0.000 1.043 75 K CA 0.225 56.542 56.287 0.051 0.000 0.960 75 K CB 0.036 32.555 32.500 0.031 0.000 0.761 75 K HN 0.046 nan 8.250 nan 0.000 0.448 76 D N 3.059 123.493 120.400 0.058 0.000 2.583 76 D HA -0.053 4.588 4.640 0.001 0.000 0.232 76 D C -0.335 175.952 176.300 -0.022 0.000 1.128 76 D CA 1.030 55.015 54.000 -0.025 0.000 0.859 76 D CB 0.523 41.317 40.800 -0.010 0.000 1.169 76 D HN 0.156 nan 8.370 nan 0.000 0.481 77 E N 1.526 121.630 120.200 -0.160 0.000 2.166 77 E HA 0.350 4.700 4.350 0.001 0.000 0.275 77 E C -0.780 175.682 176.600 -0.231 0.000 0.941 77 E CA -0.628 55.744 56.400 -0.047 0.000 0.784 77 E CB 1.284 30.979 29.700 -0.009 0.000 1.115 77 E HN 0.334 nan 8.360 nan 0.000 0.399 78 Y N 0.585 121.046 120.300 0.268 0.000 2.524 78 Y HA 0.723 5.274 4.550 0.001 0.000 0.344 78 Y C 0.123 176.126 175.900 0.172 0.000 1.012 78 Y CA -0.653 57.553 58.100 0.178 0.000 1.068 78 Y CB 2.285 40.810 38.460 0.109 0.000 1.249 78 Y HN 0.631 nan 8.280 nan 0.000 0.468 79 A N 0.290 123.249 122.820 0.231 0.000 2.564 79 A HA 0.658 4.978 4.320 0.001 0.000 0.291 79 A C -1.969 175.658 177.584 0.073 0.000 1.102 79 A CA -0.744 51.385 52.037 0.153 0.000 0.660 79 A CB 1.007 20.070 19.000 0.104 0.000 1.283 79 A HN 0.820 nan 8.150 nan 0.000 0.430 80 c N 0.455 119.084 118.600 0.048 0.000 2.408 80 c HA 0.844 5.414 4.570 0.001 0.000 0.321 80 c C -0.060 174.015 174.090 -0.026 0.000 1.245 80 c CA -0.445 55.879 56.329 -0.008 0.000 1.523 80 c CB 0.563 43.071 42.510 -0.003 0.000 2.178 80 c HN 0.895 nan 8.230 nan 0.000 0.488 81 R N 4.679 125.140 120.500 -0.064 0.000 2.310 81 R HA 0.754 5.094 4.340 0.001 0.000 0.324 81 R C -1.560 174.671 176.300 -0.116 0.000 0.955 81 R CA -0.284 55.775 56.100 -0.068 0.000 0.830 81 R CB 1.161 31.426 30.300 -0.058 0.000 1.154 81 R HN 0.666 nan 8.270 nan 0.000 0.458 82 V N 4.282 124.134 119.914 -0.104 0.000 2.555 82 V HA 0.437 4.558 4.120 0.001 0.000 0.302 82 V C -0.414 175.621 176.094 -0.098 0.000 1.038 82 V CA -0.897 61.319 62.300 -0.140 0.000 0.887 82 V CB 1.860 33.594 31.823 -0.149 0.000 0.991 82 V HN 0.855 nan 8.190 nan 0.000 0.434 83 N N 1.751 120.388 118.700 -0.105 0.000 2.225 83 N HA 0.530 5.270 4.740 0.001 0.000 0.298 83 N C -1.640 173.861 175.510 -0.015 0.000 1.076 83 N CA -0.546 52.471 53.050 -0.054 0.000 0.792 83 N CB 1.615 40.065 38.487 -0.062 0.000 1.498 83 N HN 0.918 nan 8.380 nan 0.000 0.474 84 H N 2.193 121.199 119.070 -0.106 0.000 3.037 84 H HA 0.089 4.645 4.556 0.001 0.000 0.355 84 H C 0.063 175.367 175.328 -0.041 0.000 1.263 84 H CA -0.516 55.474 56.048 -0.096 0.000 1.129 84 H CB 2.058 31.749 29.762 -0.118 0.000 1.861 84 H HN 0.369 nan 8.280 nan 0.000 0.546 85 V N 2.949 122.562 119.914 -0.501 0.000 2.546 85 V HA -0.223 3.897 4.120 0.001 0.000 0.254 85 V C 2.038 178.096 176.094 -0.060 0.000 1.076 85 V CA 3.073 65.222 62.300 -0.252 0.000 1.087 85 V CB -0.667 30.987 31.823 -0.282 0.000 0.674 85 V HN 0.897 nan 8.190 nan 0.000 0.470 86 T N -2.157 112.460 114.554 0.105 0.000 3.118 86 T HA 0.169 4.520 4.350 0.001 0.000 0.260 86 T C 0.520 175.289 174.700 0.115 0.000 1.139 86 T CA 0.202 62.408 62.100 0.177 0.000 1.085 86 T CB -0.395 68.657 68.868 0.306 0.000 0.934 86 T HN 0.379 nan 8.240 nan 0.000 0.518 87 L N 2.251 123.528 121.223 0.090 0.000 2.296 87 L HA 0.411 4.751 4.340 0.001 0.000 0.286 87 L C 1.470 178.352 176.870 0.021 0.000 1.023 87 L CA -0.734 54.136 54.840 0.051 0.000 0.812 87 L CB 1.839 43.925 42.059 0.045 0.000 1.223 87 L HN 0.162 nan 8.230 nan 0.000 0.421 88 S N 1.252 116.962 115.700 0.017 0.000 2.453 88 S HA -0.035 4.436 4.470 0.001 0.000 0.231 88 S C 0.468 175.069 174.600 0.000 0.000 1.005 88 S CA 0.292 58.495 58.200 0.006 0.000 0.949 88 S CB 0.082 63.287 63.200 0.008 0.000 0.774 88 S HN 0.668 nan 8.310 nan 0.000 0.510 89 Q N 0.641 120.442 119.800 0.001 0.000 2.418 89 Q HA 0.550 4.890 4.340 0.001 0.000 0.282 89 Q C -3.297 172.698 176.000 -0.007 0.000 1.044 89 Q CA -1.943 53.857 55.803 -0.005 0.000 0.813 89 Q CB 1.700 30.437 28.738 -0.003 0.000 1.428 89 Q HN -0.034 nan 8.270 nan 0.000 0.402 90 P HA 0.059 nan 4.420 nan 0.000 0.266 90 P C -1.426 175.863 177.300 -0.017 0.000 1.195 90 P CA 0.085 63.170 63.100 -0.023 0.000 0.768 90 P CB 0.421 32.103 31.700 -0.031 0.000 0.838 91 K N 3.850 124.237 120.400 -0.021 0.000 2.213 91 K HA 0.351 4.672 4.320 0.001 0.000 0.270 91 K C -0.736 175.856 176.600 -0.013 0.000 1.002 91 K CA -0.501 55.779 56.287 -0.012 0.000 0.868 91 K CB 0.465 32.959 32.500 -0.010 0.000 1.093 91 K HN 0.321 nan 8.250 nan 0.000 0.454 92 I N 5.270 125.840 120.570 0.000 0.000 2.339 92 I HA 0.242 4.413 4.170 0.001 0.000 0.290 92 I C -0.495 175.638 176.117 0.027 0.000 0.994 92 I CA -0.843 60.462 61.300 0.009 0.000 1.191 92 I CB 1.450 39.456 38.000 0.010 0.000 1.343 92 I HN 0.336 nan 8.210 nan 0.000 0.458 93 V N 7.195 127.134 119.914 0.041 0.000 2.407 93 V HA 0.325 4.445 4.120 0.001 0.000 0.291 93 V C 0.290 176.445 176.094 0.102 0.000 1.018 93 V CA -1.002 61.339 62.300 0.069 0.000 0.842 93 V CB 1.796 33.666 31.823 0.079 0.000 0.996 93 V HN 0.626 nan 8.190 nan 0.000 0.426 94 K N 3.085 123.549 120.400 0.106 0.000 2.237 94 K HA 0.222 4.542 4.320 0.001 0.000 0.270 94 K C -0.549 176.183 176.600 0.220 0.000 1.015 94 K CA -0.471 55.905 56.287 0.148 0.000 0.949 94 K CB 1.254 33.815 32.500 0.101 0.000 0.976 94 K HN 0.668 nan 8.250 nan 0.000 0.472 95 W N 3.808 125.167 121.300 0.098 0.000 2.304 95 W HA 0.061 4.722 4.660 0.002 0.000 0.313 95 W C -0.583 176.011 176.519 0.125 0.000 1.323 95 W CA -0.084 57.330 57.345 0.115 0.000 1.223 95 W CB 0.493 30.030 29.460 0.130 0.000 1.237 95 W HN 0.415 nan 8.180 nan 0.000 0.535 96 D N 6.077 126.219 120.400 -0.430 0.000 2.505 96 D HA 0.128 4.768 4.640 0.001 0.000 0.250 96 D C 1.334 177.204 176.300 -0.715 0.000 1.164 96 D CA -0.515 53.180 54.000 -0.509 0.000 0.870 96 D CB 1.146 41.838 40.800 -0.179 0.000 1.160 96 D HN 0.700 nan 8.370 nan 0.000 0.549 97 R N 2.148 122.042 120.500 -1.010 0.000 2.303 97 R HA -0.076 4.265 4.340 0.001 0.000 0.225 97 R C -0.206 176.008 176.300 -0.143 0.000 1.114 97 R CA 0.973 56.744 56.100 -0.549 0.000 1.007 97 R CB 0.086 30.121 30.300 -0.442 0.000 0.861 97 R HN 0.154 nan 8.270 nan 0.000 0.471 98 D N -0.139 120.171 120.400 -0.150 0.000 2.363 98 D HA 0.164 4.805 4.640 0.001 0.000 0.214 98 D C 0.260 176.549 176.300 -0.019 0.000 1.093 98 D CA 0.349 54.316 54.000 -0.054 0.000 0.837 98 D CB 0.414 41.179 40.800 -0.058 0.000 0.948 98 D HN 0.186 nan 8.370 nan 0.000 0.507 99 M N 0.000 119.597 119.600 -0.005 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.321 55.300 0.035 0.000 0.988 99 M CB 0.000 32.618 32.600 0.030 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411