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 1t22_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 0.000 176.145 176.117 0.046 0.000 1.063 1 I CA 0.000 61.282 61.300 -0.029 0.000 1.566 1 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 2 Q N 2.068 121.926 119.800 0.097 0.000 2.365 2 Q HA 0.820 5.160 4.340 0.000 0.000 0.269 2 Q C -1.247 174.873 176.000 0.200 0.000 1.061 2 Q CA -0.973 54.949 55.803 0.199 0.000 0.816 2 Q CB 3.061 31.899 28.738 0.167 0.000 1.325 2 Q HN 0.586 nan 8.270 nan 0.000 0.446 3 R N 0.553 121.228 120.500 0.293 0.000 2.574 3 R HA 0.383 4.723 4.340 0.000 0.000 0.288 3 R C -0.891 175.542 176.300 0.221 0.000 1.004 3 R CA -0.616 55.616 56.100 0.220 0.000 0.895 3 R CB 2.324 32.743 30.300 0.199 0.000 1.191 3 R HN 0.448 nan 8.270 nan 0.000 0.444 4 T N 4.128 118.770 114.554 0.146 0.000 2.884 4 T HA 0.236 4.586 4.350 0.000 0.000 0.298 4 T C -2.070 172.652 174.700 0.036 0.000 0.998 4 T CA -1.416 60.736 62.100 0.086 0.000 1.124 4 T CB 0.618 69.535 68.868 0.082 0.000 0.931 4 T HN 0.320 nan 8.240 nan 0.000 0.531 5 P HA 0.244 nan 4.420 nan 0.000 0.275 5 P C -0.703 176.604 177.300 0.012 0.000 1.227 5 P CA -0.350 62.738 63.100 -0.021 0.000 0.781 5 P CB 0.760 32.283 31.700 -0.296 0.000 0.906 6 K N 2.406 122.841 120.400 0.059 0.000 2.098 6 K HA 0.612 4.932 4.320 0.000 0.000 0.258 6 K C -0.084 176.534 176.600 0.030 0.000 0.973 6 K CA -0.736 55.578 56.287 0.045 0.000 0.898 6 K CB 0.917 33.452 32.500 0.059 0.000 1.057 6 K HN 0.462 nan 8.250 nan 0.000 0.447 7 I N 1.925 122.525 120.570 0.050 0.000 2.569 7 I HA 0.203 4.373 4.170 0.000 0.000 0.290 7 I C -0.896 175.306 176.117 0.142 0.000 1.088 7 I CA -0.670 60.675 61.300 0.074 0.000 1.047 7 I CB 2.181 40.205 38.000 0.039 0.000 1.237 7 I HN 0.388 nan 8.210 nan 0.000 0.421 8 Q N 5.058 125.002 119.800 0.240 0.000 2.304 8 Q HA 0.627 4.967 4.340 0.000 0.000 0.270 8 Q C -1.418 174.844 176.000 0.437 0.000 1.035 8 Q CA -0.829 55.167 55.803 0.322 0.000 0.781 8 Q CB 3.652 32.598 28.738 0.345 0.000 1.261 8 Q HN 0.397 nan 8.270 nan 0.000 0.444 9 V N 3.810 123.963 119.914 0.398 0.000 2.417 9 V HA 0.629 4.749 4.120 0.000 0.000 0.291 9 V C -0.979 175.452 176.094 0.563 0.000 1.024 9 V CA -0.605 61.902 62.300 0.344 0.000 0.861 9 V CB 0.416 32.402 31.823 0.271 0.000 0.985 9 V HN 0.754 nan 8.190 nan 0.000 0.436 10 Y N 1.551 121.994 120.300 0.237 0.000 2.713 10 Y HA 0.752 5.302 4.550 0.000 0.000 0.335 10 Y C -0.360 175.590 175.900 0.083 0.000 1.222 10 Y CA -1.313 56.982 58.100 0.325 0.000 1.061 10 Y CB 0.894 39.495 38.460 0.235 0.000 1.314 10 Y HN 0.549 nan 8.280 nan 0.000 0.453 11 S N 0.737 116.635 115.700 0.330 0.000 2.608 11 S HA 0.460 4.930 4.470 0.000 0.000 0.291 11 S C 0.739 175.448 174.600 0.181 0.000 1.146 11 S CA -0.517 57.763 58.200 0.134 0.000 1.043 11 S CB 2.227 65.619 63.200 0.319 0.000 1.037 11 S HN 1.020 nan 8.310 nan 0.000 0.520 12 R N 0.663 121.178 120.500 0.024 0.000 2.073 12 R HA -0.039 4.301 4.340 0.000 0.000 0.234 12 R C -0.133 175.988 176.300 -0.297 0.000 1.134 12 R CA 1.300 57.276 56.100 -0.206 0.000 0.952 12 R CB -0.264 29.740 30.300 -0.493 0.000 0.850 12 R HN 0.861 nan 8.270 nan 0.000 0.433 13 H N -0.778 118.411 119.070 0.198 0.000 2.651 13 H HA 0.383 4.939 4.556 0.000 0.000 0.353 13 H C -2.376 173.060 175.328 0.180 0.000 1.178 13 H CA -2.557 53.585 56.048 0.157 0.000 1.224 13 H CB 1.150 30.993 29.762 0.134 0.000 1.702 13 H HN 0.034 nan 8.280 nan 0.000 0.550 14 P HA 0.025 nan 4.420 nan 0.000 0.265 14 P C -0.867 176.571 177.300 0.229 0.000 1.187 14 P CA 0.192 63.422 63.100 0.217 0.000 0.766 14 P CB 0.437 32.228 31.700 0.152 0.000 0.820 15 A N 3.262 126.241 122.820 0.265 0.000 2.363 15 A HA 0.397 4.717 4.320 0.000 0.000 0.270 15 A C 0.006 177.689 177.584 0.165 0.000 1.121 15 A CA 0.034 52.237 52.037 0.276 0.000 0.800 15 A CB 0.202 19.515 19.000 0.522 0.000 1.052 15 A HN 0.448 nan 8.150 nan 0.000 0.493 16 E N 2.081 122.344 120.200 0.105 0.000 2.287 16 E HA 0.154 4.504 4.350 0.000 0.000 0.274 16 E C -1.212 175.406 176.600 0.030 0.000 0.896 16 E CA -0.810 55.627 56.400 0.062 0.000 0.788 16 E CB 1.342 31.064 29.700 0.038 0.000 1.244 16 E HN 0.708 nan 8.360 nan 0.000 0.408 17 N N 0.543 119.272 118.700 0.048 0.000 2.356 17 N HA 0.041 4.781 4.740 0.000 0.000 0.252 17 N C 1.301 176.810 175.510 -0.001 0.000 1.241 17 N CA 1.687 54.758 53.050 0.036 0.000 0.861 17 N CB 0.587 39.106 38.487 0.054 0.000 1.075 17 N HN 0.877 nan 8.380 nan 0.000 0.461 18 G N 0.916 109.702 108.800 -0.024 0.000 2.234 18 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 18 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 18 G C 0.262 175.121 174.900 -0.068 0.000 0.987 18 G CA 0.527 45.604 45.100 -0.038 0.000 0.625 18 G HN 0.610 nan 8.290 nan 0.000 0.532 19 K N 1.245 121.592 120.400 -0.088 0.000 2.240 19 K HA 0.567 4.887 4.320 0.000 0.000 0.271 19 K C 0.659 177.152 176.600 -0.178 0.000 1.018 19 K CA -0.005 56.222 56.287 -0.100 0.000 0.874 19 K CB 1.026 33.490 32.500 -0.060 0.000 1.098 19 K HN 0.154 nan 8.250 nan 0.000 0.458 20 S N 3.247 118.840 115.700 -0.177 0.000 2.561 20 S HA -0.015 4.455 4.470 0.000 0.000 0.294 20 S C -0.182 174.267 174.600 -0.252 0.000 1.294 20 S CA 0.187 58.235 58.200 -0.253 0.000 1.055 20 S CB 0.138 63.218 63.200 -0.199 0.000 0.819 20 S HN 0.788 nan 8.310 nan 0.000 0.503 21 N N 1.275 119.739 118.700 -0.393 0.000 3.526 21 N HA 0.499 5.239 4.740 0.000 0.000 0.328 21 N C -2.110 173.209 175.510 -0.319 0.000 1.601 21 N CA -0.507 52.452 53.050 -0.152 0.000 0.834 21 N CB 0.691 39.071 38.487 -0.180 0.000 1.983 21 N HN 0.498 nan 8.380 nan 0.000 0.579 22 F N 1.081 121.176 119.950 0.241 0.000 2.557 22 F HA 0.468 4.995 4.527 0.000 0.000 0.316 22 F C -0.172 175.609 175.800 -0.031 0.000 1.141 22 F CA -0.686 57.413 58.000 0.165 0.000 0.922 22 F CB 1.441 40.463 39.000 0.037 0.000 1.194 22 F HN 0.193 nan 8.300 nan 0.000 0.443 23 L N 4.837 125.877 121.223 -0.304 0.000 2.265 23 L HA 0.517 4.857 4.340 0.000 0.000 0.288 23 L C -0.759 175.853 176.870 -0.430 0.000 1.058 23 L CA 0.014 54.304 54.840 -0.915 0.000 0.809 23 L CB 0.149 41.290 42.059 -1.530 0.000 1.179 23 L HN 0.477 nan 8.230 nan 0.000 0.429 24 N N 3.568 121.962 118.700 -0.509 0.000 2.319 24 N HA 0.437 5.177 4.740 0.000 0.000 0.305 24 N C -1.504 173.801 175.510 -0.342 0.000 1.103 24 N CA -0.344 52.445 53.050 -0.436 0.000 0.815 24 N CB 1.942 39.896 38.487 -0.888 0.000 1.288 24 N HN 0.611 nan 8.380 nan 0.000 0.493 25 c N 3.373 121.949 118.600 -0.040 0.000 2.455 25 c HA 0.374 4.944 4.570 0.000 0.000 0.321 25 c C -1.083 173.187 174.090 0.300 0.000 1.102 25 c CA -0.756 55.636 56.329 0.104 0.000 1.413 25 c CB -1.338 41.212 42.510 0.067 0.000 1.952 25 c HN 0.665 nan 8.230 nan 0.000 0.428 26 Y N 6.712 127.159 120.300 0.244 0.000 2.404 26 Y HA 0.559 5.109 4.550 0.000 0.000 0.344 26 Y C 0.006 176.072 175.900 0.276 0.000 0.970 26 Y CA -0.505 57.784 58.100 0.314 0.000 1.180 26 Y CB 1.047 39.746 38.460 0.399 0.000 1.138 26 Y HN 0.641 nan 8.280 nan 0.000 0.510 27 V N 3.843 123.748 119.914 -0.015 0.000 2.435 27 V HA 0.935 5.055 4.120 0.000 0.000 0.290 27 V C -0.418 175.689 176.094 0.022 0.000 1.030 27 V CA -0.208 62.074 62.300 -0.029 0.000 0.881 27 V CB 0.811 32.591 31.823 -0.073 0.000 0.983 27 V HN 0.838 nan 8.190 nan 0.000 0.445 28 S N 1.807 117.553 115.700 0.076 0.000 2.656 28 S HA 0.839 5.309 4.470 0.000 0.000 0.273 28 S C 0.676 175.410 174.600 0.223 0.000 1.168 28 S CA 0.033 58.306 58.200 0.122 0.000 0.817 28 S CB 1.102 64.168 63.200 -0.224 0.000 1.146 28 S HN 2.602 nan 8.310 nan 0.000 0.475 29 G N 0.235 109.098 108.800 0.105 0.000 2.166 29 G HA2 -0.205 3.755 3.960 0.000 0.000 0.260 29 G HA3 -0.205 3.755 3.960 0.000 0.000 0.260 29 G C -0.181 174.803 174.900 0.140 0.000 0.986 29 G CA 0.798 45.955 45.100 0.095 0.000 0.683 29 G HN 1.646 nan 8.290 nan 0.000 0.527 30 F N -0.955 119.037 119.950 0.070 0.000 2.450 30 F HA 0.913 5.440 4.527 0.000 0.000 0.328 30 F C 0.114 176.069 175.800 0.258 0.000 1.068 30 F CA -1.999 56.022 58.000 0.034 0.000 1.007 30 F CB 1.374 40.215 39.000 -0.264 0.000 1.251 30 F HN 0.162 nan 8.300 nan 0.000 0.492 31 H N 1.107 120.438 119.070 0.435 0.000 3.129 31 H HA 0.298 4.854 4.556 0.000 0.000 0.342 31 H C -3.011 172.613 175.328 0.493 0.000 1.092 31 H CA -1.409 54.912 56.048 0.454 0.000 1.310 31 H CB 3.001 32.890 29.762 0.212 0.000 1.932 31 H HN 0.485 nan 8.280 nan 0.000 0.507 32 P HA 0.008 nan 4.420 nan 0.000 0.275 32 P C 0.748 178.185 177.300 0.228 0.000 1.270 32 P CA -0.077 63.138 63.100 0.191 0.000 0.791 32 P CB 0.912 32.689 31.700 0.127 0.000 1.089 33 S N -2.034 113.531 115.700 -0.226 0.000 2.453 33 S HA -0.061 4.409 4.470 0.000 0.000 0.231 33 S C 0.555 175.165 174.600 0.016 0.000 1.005 33 S CA 0.431 58.374 58.200 -0.428 0.000 0.949 33 S CB -0.896 61.489 63.200 -1.359 0.000 0.774 33 S HN 0.334 nan 8.310 nan 0.000 0.510 34 D N 1.647 122.044 120.400 -0.005 0.000 2.417 34 D HA 0.463 5.103 4.640 0.000 0.000 0.250 34 D C -0.407 175.922 176.300 0.048 0.000 1.166 34 D CA 0.484 54.479 54.000 -0.009 0.000 0.881 34 D CB 0.726 41.497 40.800 -0.050 0.000 1.164 34 D HN 0.448 nan 8.370 nan 0.000 0.467 35 I N 0.951 121.512 120.570 -0.015 0.000 2.908 35 I HA 0.183 4.354 4.170 0.000 0.000 0.300 35 I C -1.495 174.540 176.117 -0.136 0.000 1.385 35 I CA -0.739 60.514 61.300 -0.079 0.000 1.004 35 I CB 2.321 40.136 38.000 -0.308 0.000 1.309 35 I HN 0.122 nan 8.210 nan 0.000 0.449 36 E N 5.571 125.673 120.200 -0.164 0.000 2.155 36 E HA 0.604 4.954 4.350 0.000 0.000 0.264 36 E C -1.947 174.480 176.600 -0.288 0.000 0.886 36 E CA -0.560 55.730 56.400 -0.184 0.000 0.752 36 E CB 1.742 31.371 29.700 -0.118 0.000 1.133 36 E HN 0.386 nan 8.360 nan 0.000 0.414 37 V N 4.794 124.432 119.914 -0.460 0.000 2.487 37 V HA 0.448 4.568 4.120 0.000 0.000 0.298 37 V C -0.567 175.235 176.094 -0.487 0.000 1.028 37 V CA -0.836 61.085 62.300 -0.632 0.000 0.860 37 V CB 1.869 32.891 31.823 -1.336 0.000 0.991 37 V HN 0.728 nan 8.190 nan 0.000 0.427 38 D N 3.678 123.906 120.400 -0.286 0.000 2.671 38 D HA 0.560 5.200 4.640 0.000 0.000 0.232 38 D C -0.890 175.344 176.300 -0.110 0.000 1.114 38 D CA -0.372 53.533 54.000 -0.158 0.000 0.858 38 D CB 3.025 43.767 40.800 -0.097 0.000 1.544 38 D HN 0.293 nan 8.370 nan 0.000 0.471 39 L N 1.717 122.904 121.223 -0.061 0.000 2.307 39 L HA 0.516 4.856 4.340 0.000 0.000 0.282 39 L C -0.323 176.545 176.870 -0.003 0.000 1.051 39 L CA -0.686 54.133 54.840 -0.036 0.000 0.804 39 L CB 1.114 43.146 42.059 -0.044 0.000 1.197 39 L HN 0.128 nan 8.230 nan 0.000 0.431 40 L N 3.423 124.660 121.223 0.024 0.000 2.362 40 L HA 0.548 4.888 4.340 0.000 0.000 0.271 40 L C -0.415 176.490 176.870 0.058 0.000 1.002 40 L CA -0.693 54.165 54.840 0.030 0.000 0.818 40 L CB 2.179 44.243 42.059 0.009 0.000 1.298 40 L HN 0.508 nan 8.230 nan 0.000 0.420 41 K N 3.245 123.654 120.400 0.014 0.000 2.425 41 K HA 0.288 4.608 4.320 0.000 0.000 0.259 41 K C -0.538 175.988 176.600 -0.124 0.000 0.978 41 K CA -0.460 55.763 56.287 -0.106 0.000 0.883 41 K CB 0.621 33.123 32.500 0.004 0.000 1.110 41 K HN 0.645 nan 8.250 nan 0.000 0.436 42 N N 3.407 122.002 118.700 -0.175 0.000 2.714 42 N HA -0.198 4.542 4.740 0.000 0.000 0.253 42 N C 0.517 175.995 175.510 -0.053 0.000 1.024 42 N CA 1.414 54.402 53.050 -0.104 0.000 0.726 42 N CB -1.266 37.164 38.487 -0.096 0.000 0.908 42 N HN 1.121 nan 8.380 nan 0.000 0.542 43 G N -0.929 107.848 108.800 -0.039 0.000 2.196 43 G HA2 -0.345 3.615 3.960 0.000 0.000 0.268 43 G HA3 -0.345 3.615 3.960 0.000 0.000 0.268 43 G C -0.110 174.779 174.900 -0.018 0.000 0.975 43 G CA 1.025 46.113 45.100 -0.021 0.000 0.648 43 G HN 0.621 nan 8.290 nan 0.000 0.538 44 E N -0.127 120.061 120.200 -0.019 0.000 2.191 44 E HA 0.426 4.776 4.350 0.000 0.000 0.274 44 E C 0.369 176.967 176.600 -0.003 0.000 0.948 44 E CA -1.003 55.391 56.400 -0.011 0.000 0.802 44 E CB 1.464 31.159 29.700 -0.009 0.000 1.137 44 E HN 0.310 nan 8.360 nan 0.000 0.397 45 R N 3.301 123.798 120.500 -0.004 0.000 2.484 45 R HA 0.101 4.441 4.340 0.000 0.000 0.293 45 R C -0.312 175.993 176.300 0.008 0.000 1.023 45 R CA -0.025 56.073 56.100 -0.003 0.000 1.037 45 R CB 0.191 30.485 30.300 -0.010 0.000 0.951 45 R HN 0.482 nan 8.270 nan 0.000 0.418 46 I N 4.252 124.831 120.570 0.015 0.000 2.474 46 I HA 0.084 4.254 4.170 0.000 0.000 0.287 46 I C 0.577 176.702 176.117 0.013 0.000 1.048 46 I CA -0.058 61.257 61.300 0.024 0.000 1.383 46 I CB 1.289 39.311 38.000 0.035 0.000 1.412 46 I HN 0.600 nan 8.210 nan 0.000 0.531 47 E N 5.399 125.607 120.200 0.013 0.000 2.254 47 E HA 0.299 4.649 4.350 0.000 0.000 0.261 47 E C -0.052 176.550 176.600 0.002 0.000 1.051 47 E CA -0.786 55.619 56.400 0.008 0.000 0.902 47 E CB 0.747 30.451 29.700 0.007 0.000 1.168 47 E HN 0.360 nan 8.360 nan 0.000 0.423 48 K N -1.353 119.046 120.400 -0.003 0.000 3.407 48 K HA -0.142 4.178 4.320 0.000 0.000 0.312 48 K C -0.348 176.227 176.600 -0.040 0.000 1.302 48 K CA 0.359 56.636 56.287 -0.016 0.000 0.931 48 K CB -2.331 30.162 32.500 -0.012 0.000 1.257 48 K HN 0.363 nan 8.250 nan 0.000 0.454 49 V N 1.889 121.787 119.914 -0.027 0.000 2.673 49 V HA -0.059 4.061 4.120 0.000 0.000 0.303 49 V C 1.208 177.232 176.094 -0.116 0.000 1.046 49 V CA 0.722 62.990 62.300 -0.054 0.000 1.126 49 V CB 0.665 32.508 31.823 0.034 0.000 0.934 49 V HN 0.132 nan 8.190 nan 0.000 0.487 50 E N 3.036 123.022 120.200 -0.357 0.000 2.264 50 E HA 0.728 5.078 4.350 0.000 0.000 0.260 50 E C -1.142 175.069 176.600 -0.648 0.000 0.961 50 E CA -0.768 55.313 56.400 -0.531 0.000 0.834 50 E CB 2.083 31.371 29.700 -0.686 0.000 1.230 50 E HN 0.989 nan 8.360 nan 0.000 0.412 51 H N -2.602 116.152 119.070 -0.526 0.000 3.046 51 H HA 0.366 4.922 4.556 0.000 0.000 0.361 51 H C -0.881 174.372 175.328 -0.124 0.000 1.235 51 H CA -1.009 54.744 56.048 -0.491 0.000 1.146 51 H CB 0.630 29.672 29.762 -1.200 0.000 1.859 51 H HN 0.430 nan 8.280 nan 0.000 0.548 52 S N 0.715 116.524 115.700 0.181 0.000 2.606 52 S HA 0.114 4.584 4.470 0.000 0.000 0.257 52 S C -0.252 174.450 174.600 0.168 0.000 1.327 52 S CA -0.646 57.654 58.200 0.166 0.000 0.984 52 S CB 0.388 63.710 63.200 0.204 0.000 0.941 52 S HN 0.678 nan 8.310 nan 0.000 0.576 53 D N 0.961 121.420 120.400 0.098 0.000 2.351 53 D HA 0.185 4.825 4.640 0.000 0.000 0.251 53 D C 0.154 176.495 176.300 0.069 0.000 1.137 53 D CA -0.314 53.735 54.000 0.081 0.000 0.879 53 D CB 0.622 41.445 40.800 0.039 0.000 1.181 53 D HN 0.489 nan 8.370 nan 0.000 0.448 54 L N 2.361 123.627 121.223 0.072 0.000 2.615 54 L HA 0.005 4.345 4.340 0.000 0.000 0.284 54 L C 0.162 177.027 176.870 -0.008 0.000 1.237 54 L CA 1.101 55.960 54.840 0.031 0.000 0.905 54 L CB 0.223 42.287 42.059 0.007 0.000 1.149 54 L HN 0.288 nan 8.230 nan 0.000 0.499 55 S N 3.609 119.207 115.700 -0.171 0.000 2.671 55 S HA 0.883 5.353 4.470 0.000 0.000 0.277 55 S C -1.134 173.218 174.600 -0.413 0.000 1.165 55 S CA -0.402 57.578 58.200 -0.366 0.000 0.822 55 S CB 0.891 63.749 63.200 -0.569 0.000 1.150 55 S HN 0.602 nan 8.310 nan 0.000 0.479 56 F N -0.623 119.128 119.950 -0.333 0.000 2.685 56 F HA 0.844 5.372 4.527 0.000 0.000 0.315 56 F C -0.217 175.619 175.800 0.059 0.000 1.126 56 F CA -0.946 56.931 58.000 -0.205 0.000 0.950 56 F CB 0.818 39.636 39.000 -0.304 0.000 1.360 56 F HN 0.397 nan 8.300 nan 0.000 0.469 57 S N 0.327 116.238 115.700 0.351 0.000 2.713 57 S HA 0.276 4.746 4.470 0.000 0.000 0.277 57 S C 0.856 175.467 174.600 0.019 0.000 1.168 57 S CA -0.663 57.650 58.200 0.188 0.000 0.994 57 S CB 1.367 64.651 63.200 0.139 0.000 1.054 57 S HN 0.681 nan 8.310 nan 0.000 0.555 58 K N 1.715 122.053 120.400 -0.103 0.000 2.113 58 K HA -0.131 4.189 4.320 0.000 0.000 0.208 58 K C 1.066 177.389 176.600 -0.461 0.000 1.047 58 K CA 1.611 57.732 56.287 -0.277 0.000 0.928 58 K CB -0.366 32.022 32.500 -0.186 0.000 0.716 58 K HN 0.668 nan 8.250 nan 0.000 0.446 59 D N -2.188 118.060 120.400 -0.254 0.000 2.323 59 D HA -0.101 4.539 4.640 0.000 0.000 0.239 59 D C -0.158 176.093 176.300 -0.082 0.000 1.129 59 D CA -0.070 53.812 54.000 -0.196 0.000 0.865 59 D CB -0.640 40.132 40.800 -0.047 0.000 0.913 59 D HN 0.405 nan 8.370 nan 0.000 0.517 60 W N 0.013 121.267 121.300 -0.077 0.000 2.062 60 W HA -0.297 4.363 4.660 0.000 0.000 0.257 60 W C 0.386 176.657 176.519 -0.414 0.000 1.024 60 W CA 0.483 57.639 57.345 -0.316 0.000 0.471 60 W CB -2.446 26.783 29.460 -0.384 0.000 2.039 60 W HN 0.212 nan 8.180 nan 0.000 1.321 61 S N 0.942 116.621 115.700 -0.034 0.000 2.549 61 S HA 0.494 4.964 4.470 0.000 0.000 0.279 61 S C -0.123 174.325 174.600 -0.253 0.000 1.321 61 S CA -0.592 57.547 58.200 -0.103 0.000 1.054 61 S CB 0.585 63.790 63.200 0.008 0.000 0.899 61 S HN 0.067 nan 8.310 nan 0.000 0.497 62 F N 2.169 121.922 119.950 -0.329 0.000 2.406 62 F HA 0.504 5.031 4.527 0.000 0.000 0.327 62 F C 0.388 175.843 175.800 -0.576 0.000 1.153 62 F CA -0.561 57.102 58.000 -0.560 0.000 1.218 62 F CB 0.507 38.919 39.000 -0.980 0.000 1.215 62 F HN 0.752 nan 8.300 nan 0.000 0.570 63 Y N -0.352 119.939 120.300 -0.015 0.000 2.544 63 Y HA 0.829 5.379 4.550 0.000 0.000 0.342 63 Y C -1.960 174.098 175.900 0.264 0.000 1.062 63 Y CA -1.628 56.525 58.100 0.087 0.000 1.023 63 Y CB 1.227 39.735 38.460 0.080 0.000 1.308 63 Y HN 0.467 nan 8.280 nan 0.000 0.457 64 L N 3.656 125.186 121.223 0.511 0.000 2.466 64 L HA 0.542 4.882 4.340 0.000 0.000 0.258 64 L C -1.736 175.442 176.870 0.514 0.000 0.973 64 L CA -1.104 54.005 54.840 0.448 0.000 0.826 64 L CB 2.700 44.986 42.059 0.379 0.000 1.372 64 L HN 0.759 nan 8.230 nan 0.000 0.409 65 L N 1.942 123.435 121.223 0.450 0.000 2.325 65 L HA 0.558 4.899 4.340 0.000 0.000 0.281 65 L C -1.456 175.601 176.870 0.312 0.000 1.004 65 L CA 0.042 55.166 54.840 0.473 0.000 0.823 65 L CB 1.035 43.336 42.059 0.404 0.000 1.236 65 L HN 0.270 nan 8.230 nan 0.000 0.415 66 Y N 5.311 125.785 120.300 0.291 0.000 2.387 66 Y HA 0.657 5.207 4.550 0.000 0.000 0.336 66 Y C -0.542 175.473 175.900 0.192 0.000 1.067 66 Y CA -0.099 58.107 58.100 0.177 0.000 1.114 66 Y CB 1.523 40.017 38.460 0.057 0.000 1.208 66 Y HN 0.612 nan 8.280 nan 0.000 0.458 67 Y N -1.151 119.208 120.300 0.098 0.000 2.656 67 Y HA 0.787 5.337 4.550 0.000 0.000 0.334 67 Y C -0.923 175.001 175.900 0.040 0.000 1.179 67 Y CA -1.385 56.729 58.100 0.023 0.000 1.050 67 Y CB 1.739 40.206 38.460 0.012 0.000 1.308 67 Y HN 0.555 nan 8.280 nan 0.000 0.456 68 T N 0.088 114.731 114.554 0.149 0.000 2.893 68 T HA 0.296 4.646 4.350 0.000 0.000 0.337 68 T C -1.771 172.982 174.700 0.089 0.000 1.587 68 T CA -0.763 61.384 62.100 0.078 0.000 1.066 68 T CB 1.457 70.308 68.868 -0.028 0.000 1.414 68 T HN 0.813 nan 8.240 nan 0.000 0.488 69 E N 1.666 121.870 120.200 0.008 0.000 2.390 69 E HA 0.577 4.927 4.350 0.000 0.000 0.261 69 E C -0.633 175.948 176.600 -0.032 0.000 1.076 69 E CA -0.272 55.988 56.400 -0.234 0.000 0.905 69 E CB 0.678 30.168 29.700 -0.350 0.000 0.984 69 E HN 0.456 nan 8.360 nan 0.000 0.427 70 F N -1.841 117.869 119.950 -0.400 0.000 2.817 70 F HA 0.467 4.994 4.527 0.000 0.000 0.317 70 F C -1.457 174.146 175.800 -0.329 0.000 1.168 70 F CA -1.084 56.700 58.000 -0.359 0.000 0.911 70 F CB 1.202 39.857 39.000 -0.574 0.000 1.337 70 F HN 0.117 nan 8.300 nan 0.000 0.464 71 T N 3.736 117.917 114.554 -0.622 0.000 2.930 71 T HA 0.459 4.809 4.350 0.000 0.000 0.313 71 T C -2.928 171.480 174.700 -0.486 0.000 1.019 71 T CA -1.104 60.633 62.100 -0.606 0.000 1.004 71 T CB 1.477 70.205 68.868 -0.234 0.000 0.987 71 T HN 0.510 nan 8.240 nan 0.000 0.456 72 P HA 0.273 nan 4.420 nan 0.000 0.271 72 P C -0.250 177.122 177.300 0.121 0.000 1.218 72 P CA -0.081 63.004 63.100 -0.025 0.000 0.780 72 P CB 0.800 32.588 31.700 0.147 0.000 0.901 73 T N -2.210 112.503 114.554 0.265 0.000 2.804 73 T HA 0.303 4.653 4.350 0.000 0.000 0.290 73 T C 0.942 175.743 174.700 0.167 0.000 1.099 73 T CA -0.660 61.539 62.100 0.164 0.000 1.011 73 T CB 1.342 70.291 68.868 0.135 0.000 1.291 73 T HN 0.288 nan 8.240 nan 0.000 0.523 74 E N 0.245 120.506 120.200 0.103 0.000 2.152 74 E HA -0.076 4.274 4.350 0.000 0.000 0.192 74 E C 1.836 178.479 176.600 0.073 0.000 0.983 74 E CA 1.230 57.677 56.400 0.079 0.000 0.818 74 E CB 0.005 29.735 29.700 0.050 0.000 0.758 74 E HN 0.722 nan 8.360 nan 0.000 0.467 75 K N 0.434 120.874 120.400 0.068 0.000 2.102 75 K HA 0.056 4.376 4.320 0.000 0.000 0.206 75 K C 0.482 177.100 176.600 0.031 0.000 1.031 75 K CA 0.116 56.428 56.287 0.042 0.000 0.962 75 K CB -0.252 32.264 32.500 0.026 0.000 0.811 75 K HN -0.187 nan 8.250 nan 0.000 0.453 76 D N 2.759 123.170 120.400 0.019 0.000 2.648 76 D HA -0.043 4.597 4.640 0.000 0.000 0.229 76 D C -0.316 175.908 176.300 -0.127 0.000 1.119 76 D CA 0.963 54.901 54.000 -0.104 0.000 0.850 76 D CB 0.490 41.195 40.800 -0.159 0.000 1.169 76 D HN 0.240 nan 8.370 nan 0.000 0.489 77 E N 1.859 121.928 120.200 -0.219 0.000 2.151 77 E HA 0.251 4.601 4.350 0.000 0.000 0.275 77 E C -0.580 175.883 176.600 -0.228 0.000 0.936 77 E CA -0.574 55.772 56.400 -0.089 0.000 0.777 77 E CB 1.053 30.738 29.700 -0.025 0.000 1.108 77 E HN 0.313 nan 8.360 nan 0.000 0.401 78 Y N 0.558 121.013 120.300 0.259 0.000 2.457 78 Y HA 0.679 5.229 4.550 0.000 0.000 0.333 78 Y C 0.457 176.455 175.900 0.163 0.000 1.119 78 Y CA -0.600 57.602 58.100 0.170 0.000 1.143 78 Y CB 2.009 40.531 38.460 0.103 0.000 1.230 78 Y HN 0.585 nan 8.280 nan 0.000 0.469 79 A N 0.286 123.236 122.820 0.218 0.000 2.586 79 A HA 0.628 4.948 4.320 0.000 0.000 0.290 79 A C -1.923 175.699 177.584 0.064 0.000 1.086 79 A CA -0.754 51.369 52.037 0.143 0.000 0.665 79 A CB 0.904 19.962 19.000 0.096 0.000 1.279 79 A HN 0.817 nan 8.150 nan 0.000 0.423 80 c N 0.441 119.067 118.600 0.044 0.000 2.455 80 c HA 0.885 5.455 4.570 0.000 0.000 0.320 80 c C -0.110 173.963 174.090 -0.028 0.000 1.226 80 c CA -0.430 55.893 56.329 -0.010 0.000 1.569 80 c CB 0.826 43.334 42.510 -0.004 0.000 2.200 80 c HN 0.915 nan 8.230 nan 0.000 0.491 81 R N 4.472 124.931 120.500 -0.069 0.000 2.439 81 R HA 0.756 5.096 4.340 0.000 0.000 0.310 81 R C -1.870 174.355 176.300 -0.125 0.000 0.955 81 R CA -0.326 55.730 56.100 -0.073 0.000 0.853 81 R CB 1.467 31.731 30.300 -0.060 0.000 1.171 81 R HN 0.647 nan 8.270 nan 0.000 0.449 82 V N 4.143 123.988 119.914 -0.115 0.000 2.540 82 V HA 0.413 4.533 4.120 0.000 0.000 0.302 82 V C -0.660 175.369 176.094 -0.108 0.000 1.035 82 V CA -0.938 61.269 62.300 -0.156 0.000 0.873 82 V CB 1.816 33.538 31.823 -0.169 0.000 0.992 82 V HN 0.732 nan 8.190 nan 0.000 0.428 83 N N 2.431 121.065 118.700 -0.110 0.000 2.258 83 N HA 0.527 5.267 4.740 0.000 0.000 0.299 83 N C -1.270 174.235 175.510 -0.008 0.000 1.047 83 N CA -0.448 52.571 53.050 -0.053 0.000 0.814 83 N CB 1.609 40.061 38.487 -0.058 0.000 1.413 83 N HN 0.903 nan 8.380 nan 0.000 0.478 84 H N 1.985 120.993 119.070 -0.103 0.000 3.037 84 H HA 0.184 4.740 4.556 0.000 0.000 0.355 84 H C 0.049 175.355 175.328 -0.036 0.000 1.263 84 H CA -0.539 55.456 56.048 -0.088 0.000 1.129 84 H CB 1.803 31.498 29.762 -0.110 0.000 1.861 84 H HN 0.289 nan 8.280 nan 0.000 0.546 85 V N 2.988 122.611 119.914 -0.484 0.000 2.546 85 V HA -0.232 3.888 4.120 0.000 0.000 0.254 85 V C 2.068 178.116 176.094 -0.077 0.000 1.076 85 V CA 3.140 65.287 62.300 -0.256 0.000 1.087 85 V CB -0.661 30.992 31.823 -0.283 0.000 0.674 85 V HN 0.904 nan 8.190 nan 0.000 0.470 86 T N -2.227 112.366 114.554 0.065 0.000 3.118 86 T HA 0.165 4.515 4.350 0.000 0.000 0.260 86 T C 0.575 175.344 174.700 0.115 0.000 1.139 86 T CA 0.205 62.401 62.100 0.161 0.000 1.085 86 T CB -0.381 68.667 68.868 0.300 0.000 0.934 86 T HN 0.377 nan 8.240 nan 0.000 0.518 87 L N 1.543 122.823 121.223 0.095 0.000 2.295 87 L HA 0.396 4.737 4.340 0.000 0.000 0.285 87 L C 1.160 178.045 176.870 0.025 0.000 1.035 87 L CA -0.746 54.127 54.840 0.055 0.000 0.806 87 L CB 1.722 43.809 42.059 0.047 0.000 1.214 87 L HN 0.051 nan 8.230 nan 0.000 0.426 88 S N 1.195 116.906 115.700 0.019 0.000 2.481 88 S HA -0.046 4.424 4.470 0.000 0.000 0.231 88 S C 0.352 174.953 174.600 0.002 0.000 0.996 88 S CA 0.503 58.708 58.200 0.009 0.000 0.942 88 S CB -0.201 63.004 63.200 0.010 0.000 0.768 88 S HN 0.714 nan 8.310 nan 0.000 0.520 89 Q N -0.721 119.080 119.800 0.002 0.000 2.578 89 Q HA 0.379 4.719 4.340 0.000 0.000 0.284 89 Q C -3.716 172.280 176.000 -0.007 0.000 0.960 89 Q CA -2.293 53.508 55.803 -0.005 0.000 0.809 89 Q CB -0.074 28.661 28.738 -0.004 0.000 1.462 89 Q HN -0.147 nan 8.270 nan 0.000 0.392 90 P HA 0.077 nan 4.420 nan 0.000 0.262 90 P C -0.827 176.461 177.300 -0.020 0.000 1.182 90 P CA 0.297 63.383 63.100 -0.025 0.000 0.761 90 P CB 0.397 32.079 31.700 -0.031 0.000 0.795 91 K N 3.863 124.248 120.400 -0.026 0.000 2.211 91 K HA 0.437 4.757 4.320 0.000 0.000 0.275 91 K C -0.703 175.885 176.600 -0.020 0.000 1.024 91 K CA -0.470 55.806 56.287 -0.017 0.000 0.887 91 K CB 0.393 32.884 32.500 -0.016 0.000 1.084 91 K HN 0.399 nan 8.250 nan 0.000 0.463 92 I N 4.932 125.499 120.570 -0.006 0.000 2.355 92 I HA 0.218 4.389 4.170 0.000 0.000 0.288 92 I C -0.859 175.271 176.117 0.020 0.000 0.999 92 I CA -1.109 60.193 61.300 0.002 0.000 1.163 92 I CB 1.863 39.865 38.000 0.004 0.000 1.316 92 I HN 0.267 nan 8.210 nan 0.000 0.454 93 V N 6.894 126.828 119.914 0.034 0.000 2.384 93 V HA 0.302 4.422 4.120 0.000 0.000 0.287 93 V C 0.092 176.242 176.094 0.093 0.000 1.020 93 V CA -0.898 61.438 62.300 0.060 0.000 0.850 93 V CB 1.509 33.375 31.823 0.071 0.000 0.987 93 V HN 0.635 nan 8.190 nan 0.000 0.436 94 K N 3.565 124.023 120.400 0.097 0.000 2.218 94 K HA 0.218 4.538 4.320 0.000 0.000 0.276 94 K C -0.501 176.221 176.600 0.203 0.000 1.022 94 K CA -0.396 55.972 56.287 0.135 0.000 0.946 94 K CB 1.084 33.636 32.500 0.088 0.000 1.000 94 K HN 0.675 nan 8.250 nan 0.000 0.468 95 W N 3.818 125.172 121.300 0.090 0.000 2.253 95 W HA 0.053 4.713 4.660 0.000 0.000 0.322 95 W C -0.543 176.050 176.519 0.124 0.000 1.342 95 W CA 0.035 57.445 57.345 0.109 0.000 1.218 95 W CB 0.506 30.039 29.460 0.122 0.000 1.205 95 W HN 0.450 nan 8.180 nan 0.000 0.551 96 D N 5.770 125.846 120.400 -0.540 0.000 2.505 96 D HA 0.133 4.773 4.640 0.000 0.000 0.250 96 D C 1.342 177.145 176.300 -0.830 0.000 1.164 96 D CA -0.550 53.101 54.000 -0.582 0.000 0.870 96 D CB 1.132 41.802 40.800 -0.215 0.000 1.160 96 D HN 0.677 nan 8.370 nan 0.000 0.549 97 R N 2.212 122.053 120.500 -1.099 0.000 2.303 97 R HA -0.095 4.245 4.340 0.000 0.000 0.225 97 R C -0.170 176.033 176.300 -0.162 0.000 1.114 97 R CA 0.972 56.713 56.100 -0.598 0.000 1.007 97 R CB 0.046 30.094 30.300 -0.420 0.000 0.861 97 R HN 0.146 nan 8.270 nan 0.000 0.471 98 D N 0.192 120.490 120.400 -0.170 0.000 2.340 98 D HA 0.166 4.806 4.640 0.000 0.000 0.220 98 D C 0.555 176.843 176.300 -0.021 0.000 1.039 98 D CA 0.620 54.583 54.000 -0.062 0.000 0.866 98 D CB 0.277 41.039 40.800 -0.063 0.000 0.913 98 D HN 0.332 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.596 119.600 -0.006 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.325 55.300 0.042 0.000 0.988 99 M CB 0.000 32.620 32.600 0.033 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411