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 1zs8_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 0.000 176.122 176.117 0.008 0.000 1.063 1 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 1 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 2 Q N 3.267 123.113 119.800 0.078 0.000 2.421 2 Q HA 0.748 5.089 4.340 0.000 0.000 0.255 2 Q C -0.377 175.736 176.000 0.189 0.000 1.013 2 Q CA -0.068 55.841 55.803 0.177 0.000 0.895 2 Q CB 1.022 29.868 28.738 0.180 0.000 1.271 2 Q HN 0.762 nan 8.270 nan 0.000 0.460 3 R N 0.852 121.521 120.500 0.283 0.000 2.510 3 R HA 0.239 4.579 4.340 0.000 0.000 0.294 3 R C -0.804 175.627 176.300 0.219 0.000 1.056 3 R CA -0.496 55.736 56.100 0.221 0.000 0.918 3 R CB 1.856 32.272 30.300 0.194 0.000 1.187 3 R HN 0.513 nan 8.270 nan 0.000 0.437 4 T N 3.925 118.573 114.554 0.158 0.000 2.930 4 T HA 0.195 4.545 4.350 0.000 0.000 0.306 4 T C -1.847 172.881 174.700 0.046 0.000 1.045 4 T CA -1.211 60.937 62.100 0.081 0.000 1.134 4 T CB 0.521 69.448 68.868 0.098 0.000 0.961 4 T HN 0.325 nan 8.240 nan 0.000 0.545 5 P HA 0.309 nan 4.420 nan 0.000 0.272 5 P C -0.939 176.396 177.300 0.057 0.000 1.223 5 P CA -0.315 62.812 63.100 0.045 0.000 0.784 5 P CB 0.322 31.889 31.700 -0.221 0.000 0.923 6 K N 3.246 123.707 120.400 0.101 0.000 2.185 6 K HA 0.540 4.860 4.320 0.000 0.000 0.269 6 K C -0.142 176.509 176.600 0.086 0.000 0.987 6 K CA -0.790 55.550 56.287 0.088 0.000 0.865 6 K CB 0.283 32.843 32.500 0.101 0.000 1.090 6 K HN 0.518 nan 8.250 nan 0.000 0.450 7 I N 2.101 122.726 120.570 0.091 0.000 2.406 7 I HA 0.328 4.498 4.170 0.000 0.000 0.290 7 I C -0.047 176.172 176.117 0.169 0.000 0.999 7 I CA -0.840 60.525 61.300 0.107 0.000 1.124 7 I CB 2.105 40.141 38.000 0.060 0.000 1.289 7 I HN 0.641 nan 8.210 nan 0.000 0.441 8 Q N 5.176 125.125 119.800 0.248 0.000 2.321 8 Q HA 0.610 4.950 4.340 0.000 0.000 0.270 8 Q C -1.377 174.790 176.000 0.279 0.000 1.032 8 Q CA -0.820 55.185 55.803 0.337 0.000 0.784 8 Q CB 3.465 32.512 28.738 0.514 0.000 1.264 8 Q HN 0.452 nan 8.270 nan 0.000 0.448 9 V N 3.880 123.954 119.914 0.267 0.000 2.409 9 V HA 0.607 4.727 4.120 0.000 0.000 0.291 9 V C -0.970 175.312 176.094 0.313 0.000 1.020 9 V CA -0.692 61.688 62.300 0.133 0.000 0.848 9 V CB 0.126 32.053 31.823 0.174 0.000 0.990 9 V HN 0.744 nan 8.190 nan 0.000 0.430 10 Y N 1.676 122.025 120.300 0.082 0.000 2.713 10 Y HA 0.788 5.338 4.550 0.000 0.000 0.335 10 Y C -0.318 175.525 175.900 -0.095 0.000 1.222 10 Y CA -1.351 56.825 58.100 0.127 0.000 1.061 10 Y CB 0.961 39.511 38.460 0.150 0.000 1.314 10 Y HN 0.492 nan 8.280 nan 0.000 0.453 11 S N 1.004 116.881 115.700 0.294 0.000 2.578 11 S HA 0.455 4.925 4.470 0.000 0.000 0.283 11 S C 0.764 175.507 174.600 0.237 0.000 1.195 11 S CA -0.644 57.651 58.200 0.157 0.000 1.050 11 S CB 2.324 65.683 63.200 0.264 0.000 1.012 11 S HN 0.984 nan 8.310 nan 0.000 0.511 12 R N 1.052 121.612 120.500 0.101 0.000 2.088 12 R HA -0.101 4.239 4.340 0.000 0.000 0.232 12 R C 0.184 176.402 176.300 -0.137 0.000 1.136 12 R CA 1.406 57.444 56.100 -0.104 0.000 0.926 12 R CB -0.323 29.745 30.300 -0.387 0.000 0.837 12 R HN 0.792 nan 8.270 nan 0.000 0.429 13 H N -0.206 118.966 119.070 0.170 0.000 2.544 13 H HA 0.334 4.890 4.556 0.000 0.000 0.342 13 H C -2.177 173.243 175.328 0.153 0.000 1.185 13 H CA -2.913 53.211 56.048 0.127 0.000 1.264 13 H CB 0.457 30.285 29.762 0.109 0.000 1.607 13 H HN 0.151 nan 8.280 nan 0.000 0.550 14 P HA 0.006 nan 4.420 nan 0.000 0.265 14 P C -0.499 176.930 177.300 0.215 0.000 1.193 14 P CA -0.027 63.198 63.100 0.208 0.000 0.765 14 P CB 0.341 32.126 31.700 0.141 0.000 0.823 15 A N 2.609 125.592 122.820 0.272 0.000 2.507 15 A HA 0.366 4.686 4.320 0.000 0.000 0.281 15 A C 0.774 178.442 177.584 0.140 0.000 1.154 15 A CA 0.344 52.549 52.037 0.280 0.000 0.828 15 A CB -1.294 17.972 19.000 0.443 0.000 1.069 15 A HN 0.561 nan 8.150 nan 0.000 0.522 16 E N 4.149 124.395 120.200 0.075 0.000 2.070 16 E HA 0.321 4.671 4.350 0.000 0.000 0.261 16 E C -0.085 176.514 176.600 -0.001 0.000 0.926 16 E CA -0.950 55.471 56.400 0.035 0.000 0.760 16 E CB 0.097 29.812 29.700 0.025 0.000 1.133 16 E HN 0.762 nan 8.360 nan 0.000 0.420 17 N N 1.067 119.775 118.700 0.013 0.000 2.073 17 N HA -0.049 4.691 4.740 0.000 0.000 0.276 17 N C 1.615 177.112 175.510 -0.021 0.000 1.253 17 N CA 2.108 55.159 53.050 0.002 0.000 0.815 17 N CB 0.709 39.208 38.487 0.019 0.000 1.051 17 N HN 1.136 nan 8.380 nan 0.000 0.477 18 G N -0.265 108.513 108.800 -0.036 0.000 2.238 18 G HA2 -0.359 3.601 3.960 0.000 0.000 0.270 18 G HA3 -0.359 3.601 3.960 0.000 0.000 0.270 18 G C 0.350 175.215 174.900 -0.059 0.000 0.977 18 G CA 1.460 46.536 45.100 -0.039 0.000 0.639 18 G HN 0.958 nan 8.290 nan 0.000 0.544 19 K N 0.579 120.937 120.400 -0.072 0.000 2.201 19 K HA 0.841 5.161 4.320 0.000 0.000 0.278 19 K C 0.762 177.289 176.600 -0.122 0.000 1.027 19 K CA 0.651 56.898 56.287 -0.067 0.000 0.909 19 K CB 1.142 33.621 32.500 -0.036 0.000 1.062 19 K HN 1.275 nan 8.250 nan 0.000 0.465 20 S N 1.536 117.179 115.700 -0.095 0.000 2.589 20 S HA 0.213 4.683 4.470 0.000 0.000 0.256 20 S C 0.324 174.857 174.600 -0.112 0.000 1.383 20 S CA 0.458 58.583 58.200 -0.126 0.000 0.983 20 S CB 0.150 63.312 63.200 -0.063 0.000 0.908 20 S HN 0.986 nan 8.310 nan 0.000 0.572 21 N N -1.049 117.578 118.700 -0.121 0.000 3.352 21 N HA 0.315 5.055 4.740 0.000 0.000 0.325 21 N C -2.270 173.263 175.510 0.038 0.000 1.375 21 N CA -0.397 52.694 53.050 0.068 0.000 0.842 21 N CB -0.098 38.345 38.487 -0.073 0.000 1.810 21 N HN 0.520 nan 8.380 nan 0.000 0.418 22 F N 0.885 120.986 119.950 0.251 0.000 2.588 22 F HA 0.514 5.042 4.527 0.000 0.000 0.314 22 F C -0.570 175.233 175.800 0.005 0.000 1.134 22 F CA -0.614 57.491 58.000 0.176 0.000 0.961 22 F CB 1.623 40.657 39.000 0.057 0.000 1.239 22 F HN 0.269 nan 8.300 nan 0.000 0.448 23 L N 5.133 126.248 121.223 -0.180 0.000 2.287 23 L HA 0.562 4.902 4.340 0.000 0.000 0.287 23 L C -0.928 175.749 176.870 -0.321 0.000 1.022 23 L CA -0.273 54.166 54.840 -0.669 0.000 0.814 23 L CB 0.574 41.779 42.059 -1.424 0.000 1.217 23 L HN 0.445 nan 8.230 nan 0.000 0.420 24 N N 3.677 122.128 118.700 -0.414 0.000 2.405 24 N HA 0.394 5.134 4.740 0.000 0.000 0.299 24 N C -1.371 173.856 175.510 -0.472 0.000 1.075 24 N CA -0.308 52.495 53.050 -0.412 0.000 0.884 24 N CB 1.966 40.039 38.487 -0.690 0.000 1.194 24 N HN 0.592 nan 8.380 nan 0.000 0.491 25 c N 3.609 122.124 118.600 -0.142 0.000 2.344 25 c HA 0.406 4.976 4.570 0.000 0.000 0.326 25 c C -0.998 173.207 174.090 0.190 0.000 1.201 25 c CA -0.737 55.581 56.329 -0.018 0.000 1.410 25 c CB -1.269 41.257 42.510 0.028 0.000 2.070 25 c HN 0.673 nan 8.230 nan 0.000 0.445 26 Y N 6.646 126.976 120.300 0.048 0.000 2.353 26 Y HA 0.595 5.145 4.550 0.000 0.000 0.340 26 Y C -0.117 175.921 175.900 0.230 0.000 0.972 26 Y CA -0.570 57.644 58.100 0.189 0.000 1.157 26 Y CB 1.197 39.819 38.460 0.271 0.000 1.157 26 Y HN 0.646 nan 8.280 nan 0.000 0.495 27 V N 3.471 123.371 119.914 -0.022 0.000 2.459 27 V HA 0.945 5.065 4.120 0.000 0.000 0.295 27 V C -0.512 175.603 176.094 0.035 0.000 1.029 27 V CA -0.369 61.944 62.300 0.021 0.000 0.874 27 V CB 0.911 32.769 31.823 0.057 0.000 0.985 27 V HN 0.826 nan 8.190 nan 0.000 0.438 28 S N 1.478 117.249 115.700 0.118 0.000 2.615 28 S HA 0.813 5.283 4.470 0.000 0.000 0.269 28 S C 0.520 175.242 174.600 0.203 0.000 1.161 28 S CA 0.047 58.324 58.200 0.129 0.000 0.817 28 S CB 1.166 64.265 63.200 -0.169 0.000 1.131 28 S HN 2.635 nan 8.310 nan 0.000 0.467 29 G N 0.407 109.261 108.800 0.089 0.000 2.160 29 G HA2 -0.181 3.780 3.960 0.000 0.000 0.251 29 G HA3 -0.181 3.780 3.960 0.000 0.000 0.251 29 G C -0.240 174.742 174.900 0.137 0.000 1.008 29 G CA 0.645 45.796 45.100 0.084 0.000 0.724 29 G HN 1.713 nan 8.290 nan 0.000 0.514 30 F N -1.016 118.993 119.950 0.098 0.000 2.483 30 F HA 0.917 5.444 4.527 0.000 0.000 0.329 30 F C 0.045 176.012 175.800 0.280 0.000 1.064 30 F CA -1.933 56.099 58.000 0.053 0.000 0.986 30 F CB 1.551 40.419 39.000 -0.220 0.000 1.218 30 F HN 0.198 nan 8.300 nan 0.000 0.484 31 H N 1.391 120.709 119.070 0.413 0.000 3.129 31 H HA 0.312 4.868 4.556 0.000 0.000 0.342 31 H C -3.132 172.490 175.328 0.490 0.000 1.092 31 H CA -1.541 54.780 56.048 0.455 0.000 1.310 31 H CB 2.984 32.901 29.762 0.257 0.000 1.932 31 H HN 0.525 nan 8.280 nan 0.000 0.507 32 P HA 0.057 nan 4.420 nan 0.000 0.277 32 P C 0.572 178.069 177.300 0.328 0.000 1.276 32 P CA -0.212 63.048 63.100 0.267 0.000 0.788 32 P CB 0.886 32.697 31.700 0.186 0.000 1.114 33 S N -2.459 113.149 115.700 -0.153 0.000 2.555 33 S HA -0.095 4.375 4.470 0.000 0.000 0.230 33 S C 0.677 175.345 174.600 0.114 0.000 0.978 33 S CA 0.354 58.466 58.200 -0.147 0.000 0.934 33 S CB -1.117 61.486 63.200 -0.995 0.000 0.766 33 S HN 0.488 nan 8.310 nan 0.000 0.533 34 D N 1.385 121.829 120.400 0.074 0.000 2.357 34 D HA 0.328 4.968 4.640 0.000 0.000 0.265 34 D C -0.555 175.791 176.300 0.077 0.000 1.334 34 D CA 0.136 54.151 54.000 0.026 0.000 0.984 34 D CB -0.258 40.520 40.800 -0.037 0.000 1.077 34 D HN 0.442 nan 8.370 nan 0.000 0.514 35 I N 1.601 122.198 120.570 0.045 0.000 2.730 35 I HA 0.580 4.750 4.170 0.000 0.000 0.298 35 I C -0.855 175.215 176.117 -0.077 0.000 1.089 35 I CA -0.587 60.690 61.300 -0.038 0.000 1.041 35 I CB 1.929 39.705 38.000 -0.374 0.000 1.235 35 I HN 0.313 nan 8.210 nan 0.000 0.423 36 E N 6.135 126.264 120.200 -0.119 0.000 2.176 36 E HA 0.664 5.014 4.350 0.000 0.000 0.267 36 E C -1.821 174.627 176.600 -0.254 0.000 0.893 36 E CA -0.503 55.806 56.400 -0.151 0.000 0.761 36 E CB 2.132 31.765 29.700 -0.111 0.000 1.133 36 E HN 0.412 nan 8.360 nan 0.000 0.409 37 V N 3.470 123.134 119.914 -0.416 0.000 2.525 37 V HA 0.502 4.622 4.120 0.000 0.000 0.299 37 V C -1.059 174.714 176.094 -0.536 0.000 1.034 37 V CA -1.052 60.877 62.300 -0.618 0.000 0.863 37 V CB 1.801 32.853 31.823 -1.284 0.000 0.999 37 V HN 0.862 nan 8.190 nan 0.000 0.423 38 D N 3.936 124.141 120.400 -0.324 0.000 2.481 38 D HA 0.601 5.241 4.640 0.000 0.000 0.244 38 D C -0.797 175.413 176.300 -0.151 0.000 1.057 38 D CA -0.299 53.574 54.000 -0.210 0.000 0.848 38 D CB 2.896 43.611 40.800 -0.141 0.000 1.388 38 D HN 0.315 nan 8.370 nan 0.000 0.475 39 L N 2.342 123.498 121.223 -0.112 0.000 2.287 39 L HA 0.471 4.811 4.340 0.000 0.000 0.287 39 L C -0.449 176.391 176.870 -0.051 0.000 1.022 39 L CA -0.646 54.149 54.840 -0.074 0.000 0.814 39 L CB 1.074 43.089 42.059 -0.074 0.000 1.217 39 L HN 0.118 nan 8.230 nan 0.000 0.420 40 L N 3.900 125.105 121.223 -0.030 0.000 2.329 40 L HA 0.546 4.886 4.340 0.000 0.000 0.279 40 L C -0.266 176.543 176.870 -0.102 0.000 1.014 40 L CA -0.668 54.141 54.840 -0.051 0.000 0.814 40 L CB 2.007 44.041 42.059 -0.042 0.000 1.257 40 L HN 0.507 nan 8.230 nan 0.000 0.424 41 K N 3.458 123.733 120.400 -0.209 0.000 2.367 41 K HA 0.271 4.591 4.320 0.000 0.000 0.263 41 K C 0.073 176.488 176.600 -0.308 0.000 1.000 41 K CA -0.381 55.604 56.287 -0.503 0.000 0.891 41 K CB 0.510 32.707 32.500 -0.506 0.000 1.117 41 K HN 0.669 nan 8.250 nan 0.000 0.443 42 N N 2.951 121.491 118.700 -0.267 0.000 2.765 42 N HA -0.255 4.485 4.740 0.000 0.000 0.248 42 N C 0.586 176.047 175.510 -0.081 0.000 1.063 42 N CA 1.679 54.653 53.050 -0.128 0.000 0.862 42 N CB -0.739 37.678 38.487 -0.116 0.000 1.145 42 N HN 1.035 nan 8.380 nan 0.000 0.581 43 G N -1.821 106.929 108.800 -0.084 0.000 2.541 43 G HA2 -0.113 3.847 3.960 0.000 0.000 0.201 43 G HA3 -0.113 3.847 3.960 0.000 0.000 0.201 43 G C -0.047 174.818 174.900 -0.058 0.000 1.026 43 G CA 0.761 45.828 45.100 -0.055 0.000 0.687 43 G HN 0.845 nan 8.290 nan 0.000 0.492 44 E N 1.811 121.969 120.200 -0.070 0.000 2.257 44 E HA 0.587 4.937 4.350 0.000 0.000 0.278 44 E C 0.546 177.108 176.600 -0.064 0.000 1.049 44 E CA 0.207 56.570 56.400 -0.060 0.000 0.876 44 E CB 0.216 29.882 29.700 -0.057 0.000 1.035 44 E HN 0.814 nan 8.360 nan 0.000 0.419 45 R N 3.566 124.033 120.500 -0.055 0.000 2.488 45 R HA 0.037 4.377 4.340 0.000 0.000 0.317 45 R C -0.156 176.113 176.300 -0.052 0.000 0.941 45 R CA -0.087 55.979 56.100 -0.057 0.000 1.076 45 R CB -0.412 29.854 30.300 -0.056 0.000 0.917 45 R HN 0.657 nan 8.270 nan 0.000 0.407 46 I N 4.113 124.653 120.570 -0.051 0.000 2.752 46 I HA -0.034 4.136 4.170 0.000 0.000 0.287 46 I C 1.875 177.970 176.117 -0.037 0.000 1.188 46 I CA 0.625 61.902 61.300 -0.038 0.000 1.427 46 I CB 0.696 38.681 38.000 -0.024 0.000 1.365 46 I HN 0.846 nan 8.210 nan 0.000 0.585 47 E N 5.492 125.675 120.200 -0.029 0.000 3.735 47 E HA -0.045 4.306 4.350 0.000 0.000 0.510 47 E C 1.299 177.880 176.600 -0.032 0.000 0.698 47 E CA 1.077 57.461 56.400 -0.028 0.000 3.264 47 E CB -0.621 29.067 29.700 -0.021 0.000 1.354 47 E HN 0.679 nan 8.360 nan 0.000 0.441 48 K N 0.305 120.687 120.400 -0.030 0.000 2.320 48 K HA 0.440 4.760 4.320 0.000 0.000 0.273 48 K C -0.398 176.167 176.600 -0.058 0.000 1.146 48 K CA 0.673 56.938 56.287 -0.036 0.000 1.144 48 K CB -0.940 31.543 32.500 -0.028 0.000 0.878 48 K HN 0.611 nan 8.250 nan 0.000 0.458 49 V N 4.517 124.393 119.914 -0.064 0.000 2.443 49 V HA 0.235 4.355 4.120 0.000 0.000 0.293 49 V C -0.022 176.005 176.094 -0.111 0.000 1.021 49 V CA -0.945 61.301 62.300 -0.091 0.000 0.848 49 V CB 1.398 33.203 31.823 -0.031 0.000 0.998 49 V HN 0.935 nan 8.190 nan 0.000 0.424 50 E N 4.323 124.337 120.200 -0.310 0.000 2.312 50 E HA 0.543 4.893 4.350 0.000 0.000 0.259 50 E C -0.866 175.628 176.600 -0.176 0.000 1.122 50 E CA -0.552 55.678 56.400 -0.285 0.000 0.922 50 E CB 1.320 30.745 29.700 -0.458 0.000 1.109 50 E HN 0.854 nan 8.360 nan 0.000 0.442 51 H N -1.977 117.018 119.070 -0.125 0.000 3.046 51 H HA 0.224 4.780 4.556 0.000 0.000 0.363 51 H C -0.871 174.456 175.328 -0.002 0.000 1.203 51 H CA -1.053 54.906 56.048 -0.149 0.000 1.169 51 H CB 0.437 29.689 29.762 -0.851 0.000 1.851 51 H HN 0.484 nan 8.280 nan 0.000 0.546 52 S N 1.345 116.937 115.700 -0.179 0.000 2.596 52 S HA 0.108 4.578 4.470 0.000 0.000 0.260 52 S C -0.171 174.200 174.600 -0.381 0.000 1.336 52 S CA -0.415 57.666 58.200 -0.199 0.000 0.993 52 S CB 0.422 63.597 63.200 -0.042 0.000 0.923 52 S HN 0.597 nan 8.310 nan 0.000 0.567 53 D N 0.355 120.618 120.400 -0.228 0.000 2.372 53 D HA 0.313 4.953 4.640 0.000 0.000 0.243 53 D C -0.113 176.095 176.300 -0.153 0.000 1.121 53 D CA -0.277 53.605 54.000 -0.196 0.000 0.898 53 D CB 0.322 41.052 40.800 -0.117 0.000 1.202 53 D HN 0.472 nan 8.370 nan 0.000 0.428 54 L N 1.919 123.069 121.223 -0.121 0.000 2.455 54 L HA 0.294 4.634 4.340 0.000 0.000 0.272 54 L C 0.038 176.819 176.870 -0.147 0.000 1.174 54 L CA 0.911 55.690 54.840 -0.102 0.000 0.869 54 L CB 0.467 42.500 42.059 -0.043 0.000 1.130 54 L HN 0.287 nan 8.230 nan 0.000 0.474 55 S N 3.427 118.922 115.700 -0.342 0.000 2.638 55 S HA 0.796 5.266 4.470 0.000 0.000 0.274 55 S C -1.113 173.165 174.600 -0.536 0.000 1.157 55 S CA -0.643 57.280 58.200 -0.462 0.000 0.826 55 S CB 0.846 63.729 63.200 -0.528 0.000 1.139 55 S HN 0.470 nan 8.310 nan 0.000 0.474 56 F N 0.185 119.964 119.950 -0.285 0.000 2.611 56 F HA 0.892 5.419 4.527 0.000 0.000 0.324 56 F C 0.044 175.823 175.800 -0.036 0.000 1.061 56 F CA -0.894 56.920 58.000 -0.310 0.000 0.954 56 F CB 0.807 39.481 39.000 -0.544 0.000 1.301 56 F HN 0.402 nan 8.300 nan 0.000 0.482 57 S N 0.496 116.357 115.700 0.268 0.000 2.713 57 S HA 0.231 4.701 4.470 0.000 0.000 0.277 57 S C 1.006 175.624 174.600 0.031 0.000 1.168 57 S CA -0.577 57.715 58.200 0.154 0.000 0.994 57 S CB 1.284 64.543 63.200 0.099 0.000 1.054 57 S HN 0.759 nan 8.310 nan 0.000 0.555 58 K N 2.006 122.346 120.400 -0.101 0.000 2.074 58 K HA -0.167 4.153 4.320 0.000 0.000 0.209 58 K C 0.984 177.287 176.600 -0.495 0.000 1.048 58 K CA 2.083 58.202 56.287 -0.281 0.000 0.926 58 K CB -0.647 31.736 32.500 -0.195 0.000 0.713 58 K HN 0.687 nan 8.250 nan 0.000 0.444 59 D N -1.638 118.599 120.400 -0.272 0.000 2.332 59 D HA -0.118 4.522 4.640 0.000 0.000 0.244 59 D C -0.127 176.132 176.300 -0.068 0.000 1.136 59 D CA 0.142 54.020 54.000 -0.204 0.000 0.884 59 D CB -0.781 39.992 40.800 -0.044 0.000 0.906 59 D HN 0.516 nan 8.370 nan 0.000 0.520 60 W N 0.129 121.362 121.300 -0.112 0.000 2.323 60 W HA -0.303 4.357 4.660 -0.000 0.000 0.261 60 W C 0.577 176.877 176.519 -0.366 0.000 1.029 60 W CA 0.510 57.654 57.345 -0.334 0.000 0.499 60 W CB -2.573 26.672 29.460 -0.358 0.000 2.045 60 W HN 0.218 nan 8.180 nan 0.000 1.374 61 S N 0.507 116.192 115.700 -0.026 0.000 2.585 61 S HA 0.598 5.068 4.470 0.000 0.000 0.273 61 S C -0.162 174.227 174.600 -0.352 0.000 1.339 61 S CA -0.580 57.560 58.200 -0.100 0.000 1.028 61 S CB 0.921 64.126 63.200 0.008 0.000 0.906 61 S HN 0.073 nan 8.310 nan 0.000 0.528 62 F N 1.237 120.951 119.950 -0.393 0.000 2.380 62 F HA 0.632 5.159 4.527 0.000 0.000 0.321 62 F C 0.110 175.482 175.800 -0.714 0.000 1.103 62 F CA -0.639 56.975 58.000 -0.644 0.000 1.067 62 F CB 1.018 39.451 39.000 -0.945 0.000 1.265 62 F HN 0.778 nan 8.300 nan 0.000 0.517 63 Y N -0.574 119.640 120.300 -0.142 0.000 2.581 63 Y HA 0.836 5.386 4.550 0.000 0.000 0.337 63 Y C -2.100 173.890 175.900 0.151 0.000 1.108 63 Y CA -1.919 56.174 58.100 -0.011 0.000 1.033 63 Y CB 1.056 39.469 38.460 -0.078 0.000 1.318 63 Y HN 0.507 nan 8.280 nan 0.000 0.459 64 L N 3.016 124.476 121.223 0.395 0.000 2.469 64 L HA 0.611 4.951 4.340 0.000 0.000 0.256 64 L C -1.832 175.234 176.870 0.328 0.000 1.006 64 L CA -1.155 53.865 54.840 0.300 0.000 0.832 64 L CB 2.769 45.001 42.059 0.288 0.000 1.421 64 L HN 0.750 nan 8.230 nan 0.000 0.410 65 L N 1.258 122.619 121.223 0.230 0.000 2.376 65 L HA 0.570 4.910 4.340 0.000 0.000 0.275 65 L C -1.554 175.429 176.870 0.189 0.000 0.987 65 L CA 0.035 55.053 54.840 0.296 0.000 0.828 65 L CB 1.284 43.476 42.059 0.223 0.000 1.249 65 L HN 0.265 nan 8.230 nan 0.000 0.409 66 Y N 5.251 125.743 120.300 0.321 0.000 2.387 66 Y HA 0.699 5.249 4.550 0.000 0.000 0.336 66 Y C -0.559 175.560 175.900 0.364 0.000 1.067 66 Y CA -0.151 58.143 58.100 0.323 0.000 1.114 66 Y CB 1.609 40.143 38.460 0.124 0.000 1.208 66 Y HN 0.591 nan 8.280 nan 0.000 0.458 67 Y N -1.619 118.769 120.300 0.146 0.000 2.677 67 Y HA 0.825 5.375 4.550 0.000 0.000 0.334 67 Y C -1.202 174.760 175.900 0.102 0.000 1.196 67 Y CA -1.831 56.315 58.100 0.076 0.000 1.059 67 Y CB 0.905 39.417 38.460 0.088 0.000 1.315 67 Y HN 0.524 nan 8.280 nan 0.000 0.455 68 T N -1.736 112.853 114.554 0.057 0.000 2.821 68 T HA 0.473 4.823 4.350 0.000 0.000 0.306 68 T C -1.200 173.440 174.700 -0.099 0.000 1.313 68 T CA -1.216 60.858 62.100 -0.044 0.000 1.012 68 T CB 2.364 71.179 68.868 -0.088 0.000 1.298 68 T HN 0.708 nan 8.240 nan 0.000 0.502 69 E N 0.530 120.556 120.200 -0.291 0.000 2.349 69 E HA 0.622 4.972 4.350 0.000 0.000 0.265 69 E C -1.014 175.544 176.600 -0.070 0.000 1.064 69 E CA -0.644 55.418 56.400 -0.564 0.000 0.886 69 E CB 0.842 30.220 29.700 -0.538 0.000 1.036 69 E HN 0.622 nan 8.360 nan 0.000 0.413 70 F N -1.523 118.227 119.950 -0.333 0.000 2.680 70 F HA 0.217 4.744 4.527 0.000 0.000 0.315 70 F C -1.320 174.385 175.800 -0.159 0.000 1.099 70 F CA -1.179 56.706 58.000 -0.193 0.000 1.033 70 F CB 0.575 39.447 39.000 -0.213 0.000 1.285 70 F HN 0.226 nan 8.300 nan 0.000 0.457 71 T N 3.323 117.659 114.554 -0.363 0.000 2.853 71 T HA 0.615 4.965 4.350 0.000 0.000 0.317 71 T C -2.576 171.884 174.700 -0.400 0.000 1.059 71 T CA -1.778 60.071 62.100 -0.420 0.000 0.954 71 T CB 0.986 69.755 68.868 -0.165 0.000 0.994 71 T HN 0.639 nan 8.240 nan 0.000 0.479 72 P HA 0.279 nan 4.420 nan 0.000 0.271 72 P C -0.136 177.176 177.300 0.019 0.000 1.233 72 P CA -0.019 62.937 63.100 -0.240 0.000 0.789 72 P CB 0.746 32.342 31.700 -0.174 0.000 0.951 73 T N -5.430 109.232 114.554 0.180 0.000 2.864 73 T HA 0.550 4.900 4.350 0.000 0.000 0.299 73 T C 1.052 175.841 174.700 0.148 0.000 1.166 73 T CA -0.172 62.007 62.100 0.133 0.000 1.007 73 T CB 0.870 69.819 68.868 0.134 0.000 1.219 73 T HN 0.273 nan 8.240 nan 0.000 0.506 74 E N -0.044 120.211 120.200 0.092 0.000 2.268 74 E HA 0.101 4.451 4.350 0.000 0.000 0.195 74 E C 2.119 178.769 176.600 0.083 0.000 0.995 74 E CA 1.833 58.276 56.400 0.072 0.000 0.836 74 E CB -1.174 28.552 29.700 0.042 0.000 0.763 74 E HN 1.000 nan 8.360 nan 0.000 0.491 75 K N 1.051 121.508 120.400 0.095 0.000 2.063 75 K HA 0.039 4.359 4.320 0.000 0.000 0.204 75 K C 1.144 177.814 176.600 0.117 0.000 1.039 75 K CA 0.672 57.010 56.287 0.084 0.000 0.957 75 K CB -0.490 32.048 32.500 0.063 0.000 0.764 75 K HN 0.416 nan 8.250 nan 0.000 0.447 76 D N 1.660 122.163 120.400 0.173 0.000 2.531 76 D HA 0.327 4.967 4.640 0.000 0.000 0.239 76 D C -0.103 176.392 176.300 0.325 0.000 1.144 76 D CA 0.789 54.913 54.000 0.207 0.000 0.869 76 D CB 0.721 41.739 40.800 0.362 0.000 1.160 76 D HN 0.609 nan 8.370 nan 0.000 0.484 77 E N 2.523 122.828 120.200 0.176 0.000 2.165 77 E HA 0.451 4.802 4.350 0.000 0.000 0.266 77 E C -1.173 175.575 176.600 0.247 0.000 0.889 77 E CA -0.758 55.803 56.400 0.268 0.000 0.756 77 E CB 0.850 30.627 29.700 0.129 0.000 1.131 77 E HN 0.339 nan 8.360 nan 0.000 0.411 78 Y N 0.198 120.677 120.300 0.298 0.000 2.568 78 Y HA 0.874 5.424 4.550 0.000 0.000 0.327 78 Y C 0.698 176.715 175.900 0.195 0.000 1.163 78 Y CA -0.579 57.650 58.100 0.214 0.000 1.219 78 Y CB 2.371 40.928 38.460 0.161 0.000 1.308 78 Y HN 0.916 nan 8.280 nan 0.000 0.503 79 A N -0.311 122.662 122.820 0.255 0.000 2.544 79 A HA 0.573 4.893 4.320 0.000 0.000 0.291 79 A C -1.958 175.662 177.584 0.059 0.000 1.055 79 A CA -0.774 51.359 52.037 0.159 0.000 0.651 79 A CB 0.720 19.790 19.000 0.117 0.000 1.296 79 A HN 0.832 nan 8.150 nan 0.000 0.431 80 c N 0.471 119.092 118.600 0.036 0.000 2.417 80 c HA 0.883 5.453 4.570 0.000 0.000 0.324 80 c C -0.013 174.058 174.090 -0.033 0.000 1.240 80 c CA -0.395 55.920 56.329 -0.022 0.000 1.632 80 c CB 0.742 43.237 42.510 -0.025 0.000 2.241 80 c HN 0.900 nan 8.230 nan 0.000 0.499 81 R N 4.195 124.651 120.500 -0.074 0.000 2.480 81 R HA 0.785 5.125 4.340 0.000 0.000 0.306 81 R C -1.762 174.470 176.300 -0.114 0.000 0.958 81 R CA -0.353 55.704 56.100 -0.072 0.000 0.861 81 R CB 1.574 31.835 30.300 -0.066 0.000 1.171 81 R HN 0.655 nan 8.270 nan 0.000 0.445 82 V N 2.063 121.921 119.914 -0.093 0.000 2.588 82 V HA 0.543 4.663 4.120 0.000 0.000 0.304 82 V C -0.127 175.921 176.094 -0.078 0.000 1.042 82 V CA -0.786 61.442 62.300 -0.119 0.000 0.877 82 V CB 1.502 33.252 31.823 -0.123 0.000 0.996 82 V HN 0.942 nan 8.190 nan 0.000 0.425 83 N N 1.316 119.969 118.700 -0.080 0.000 2.314 83 N HA 0.703 5.443 4.740 0.000 0.000 0.294 83 N C -0.975 174.539 175.510 0.006 0.000 1.029 83 N CA -0.678 52.350 53.050 -0.037 0.000 0.845 83 N CB 1.983 40.439 38.487 -0.052 0.000 1.321 83 N HN 0.949 nan 8.380 nan 0.000 0.481 84 H N 0.943 119.964 119.070 -0.083 0.000 3.012 84 H HA 0.269 4.825 4.556 0.000 0.000 0.367 84 H C 0.428 175.742 175.328 -0.023 0.000 1.211 84 H CA -0.384 55.620 56.048 -0.073 0.000 1.139 84 H CB 2.072 31.777 29.762 -0.096 0.000 1.838 84 H HN 0.257 nan 8.280 nan 0.000 0.550 85 V N 2.373 121.858 119.914 -0.715 0.000 2.511 85 V HA -0.278 3.842 4.120 0.000 0.000 0.257 85 V C 2.150 178.150 176.094 -0.156 0.000 1.088 85 V CA 2.618 64.673 62.300 -0.409 0.000 1.098 85 V CB -1.177 30.376 31.823 -0.451 0.000 0.674 85 V HN 0.865 nan 8.190 nan 0.000 0.470 86 T N -3.180 111.385 114.554 0.019 0.000 3.122 86 T HA 0.350 4.701 4.350 0.000 0.000 0.250 86 T C 0.181 174.954 174.700 0.121 0.000 1.067 86 T CA -0.057 62.139 62.100 0.159 0.000 0.966 86 T CB -0.287 68.765 68.868 0.306 0.000 1.002 86 T HN 0.302 nan 8.240 nan 0.000 0.542 87 L N 2.116 123.390 121.223 0.085 0.000 2.333 87 L HA 0.431 4.771 4.340 0.000 0.000 0.280 87 L C 1.518 178.401 176.870 0.022 0.000 1.004 87 L CA -0.820 54.053 54.840 0.055 0.000 0.820 87 L CB 1.994 44.086 42.059 0.054 0.000 1.247 87 L HN 0.190 nan 8.230 nan 0.000 0.416 88 S N 1.534 117.246 115.700 0.019 0.000 2.348 88 S HA -0.093 4.377 4.470 0.000 0.000 0.221 88 S C 0.766 175.367 174.600 0.001 0.000 1.033 88 S CA 1.155 59.360 58.200 0.008 0.000 1.010 88 S CB -0.321 62.885 63.200 0.010 0.000 0.891 88 S HN 0.717 nan 8.310 nan 0.000 0.442 89 Q N 1.304 121.106 119.800 0.003 0.000 2.356 89 Q HA 0.713 5.053 4.340 0.000 0.000 0.270 89 Q C -3.294 172.704 176.000 -0.003 0.000 1.058 89 Q CA -2.574 53.228 55.803 -0.003 0.000 0.802 89 Q CB 0.036 28.773 28.738 -0.002 0.000 1.303 89 Q HN 0.319 nan 8.270 nan 0.000 0.444 90 P HA 0.057 nan 4.420 nan 0.000 0.261 90 P C -0.743 176.550 177.300 -0.012 0.000 1.165 90 P CA 0.207 63.297 63.100 -0.018 0.000 0.759 90 P CB 0.559 32.241 31.700 -0.030 0.000 0.772 91 K N 3.787 124.180 120.400 -0.012 0.000 2.249 91 K HA 0.417 4.737 4.320 0.000 0.000 0.280 91 K C -0.654 175.940 176.600 -0.009 0.000 1.033 91 K CA 0.024 56.309 56.287 -0.004 0.000 0.946 91 K CB 0.156 32.657 32.500 0.000 0.000 1.005 91 K HN 0.336 nan 8.250 nan 0.000 0.469 92 I N 4.521 125.093 120.570 0.003 0.000 2.447 92 I HA 0.278 4.448 4.170 0.000 0.000 0.287 92 I C -1.073 175.061 176.117 0.028 0.000 1.023 92 I CA -1.248 60.057 61.300 0.008 0.000 1.083 92 I CB 2.060 40.064 38.000 0.008 0.000 1.245 92 I HN 0.221 nan 8.210 nan 0.000 0.434 93 V N 5.612 125.550 119.914 0.040 0.000 2.378 93 V HA 0.424 4.544 4.120 0.000 0.000 0.288 93 V C 0.523 176.677 176.094 0.100 0.000 1.016 93 V CA -0.758 61.583 62.300 0.069 0.000 0.840 93 V CB 1.309 33.179 31.823 0.078 0.000 0.994 93 V HN 0.803 nan 8.190 nan 0.000 0.431 94 K N 3.829 124.293 120.400 0.106 0.000 2.298 94 K HA 0.247 4.567 4.320 0.000 0.000 0.280 94 K C -0.551 176.178 176.600 0.216 0.000 1.032 94 K CA -0.538 55.837 56.287 0.147 0.000 0.958 94 K CB 0.427 32.989 32.500 0.103 0.000 0.978 94 K HN 0.822 nan 8.250 nan 0.000 0.472 95 W N 4.307 125.654 121.300 0.078 0.000 2.529 95 W HA 0.227 4.887 4.660 0.000 0.000 0.319 95 W C -0.313 176.262 176.519 0.094 0.000 1.362 95 W CA -0.481 56.913 57.345 0.081 0.000 1.348 95 W CB 0.368 29.869 29.460 0.067 0.000 1.403 95 W HN 0.729 nan 8.180 nan 0.000 0.519 96 D N 5.401 125.694 120.400 -0.178 0.000 2.277 96 D HA 0.106 4.746 4.640 0.000 0.000 0.249 96 D C 1.213 177.063 176.300 -0.749 0.000 1.134 96 D CA -0.081 53.707 54.000 -0.354 0.000 0.863 96 D CB 1.091 41.824 40.800 -0.111 0.000 1.143 96 D HN 0.569 nan 8.370 nan 0.000 0.458 97 R N 2.191 122.185 120.500 -0.843 0.000 2.115 97 R HA -0.126 4.214 4.340 0.000 0.000 0.230 97 R C 1.019 177.174 176.300 -0.242 0.000 1.111 97 R CA 1.640 57.273 56.100 -0.778 0.000 0.976 97 R CB -0.007 29.949 30.300 -0.574 0.000 0.870 97 R HN 0.644 nan 8.270 nan 0.000 0.445 98 D N 0.166 120.468 120.400 -0.163 0.000 2.460 98 D HA 0.298 4.938 4.640 0.000 0.000 0.229 98 D C 0.458 176.756 176.300 -0.004 0.000 1.170 98 D CA 0.316 54.286 54.000 -0.050 0.000 0.827 98 D CB 0.142 40.913 40.800 -0.048 0.000 0.973 98 D HN 0.035 nan 8.370 nan 0.000 0.496 99 M N 0.000 119.618 119.600 0.030 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.352 55.300 0.087 0.000 0.988 99 M CB 0.000 32.641 32.600 0.068 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411