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 1y7y_1_B DATA FIRST_RESID 8 DATA SEQUENCE YADLVKFGQR LRELRTAKGL SQETLAFLSG LDRSYVGGVE RGQRNVSLVN DATA SEQUENCE ILKLATALDI EPRELF 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.903 175.900 0.006 0.000 1.272 8 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 8 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 9 A N 1.377 124.274 122.820 0.129 0.000 1.892 9 A HA -0.213 4.063 4.320 -0.074 0.000 0.218 9 A C 1.696 179.337 177.584 0.095 0.000 1.188 9 A CA 2.497 54.583 52.037 0.081 0.000 0.631 9 A CB -0.335 18.705 19.000 0.067 0.000 0.822 9 A HN 0.886 nan 8.150 nan 0.000 0.447 10 D N -0.109 120.360 120.400 0.116 0.000 2.178 10 D HA -0.089 4.507 4.640 -0.074 0.000 0.202 10 D C 1.926 178.297 176.300 0.117 0.000 0.974 10 D CA 1.014 55.079 54.000 0.109 0.000 0.841 10 D CB -0.234 40.625 40.800 0.099 0.000 0.953 10 D HN 0.474 nan 8.370 nan 0.000 0.478 11 L N 0.725 122.017 121.223 0.116 0.000 2.141 11 L HA -0.108 4.188 4.340 -0.074 0.000 0.209 11 L C 2.558 179.498 176.870 0.117 0.000 1.094 11 L CA 0.470 55.365 54.840 0.092 0.000 0.763 11 L CB -0.195 41.924 42.059 0.099 0.000 0.908 11 L HN -0.083 nan 8.230 nan 0.000 0.437 12 V N -0.186 119.782 119.914 0.090 0.000 2.453 12 V HA -0.228 3.848 4.120 -0.074 0.000 0.247 12 V C 2.393 178.523 176.094 0.060 0.000 1.048 12 V CA 1.534 63.869 62.300 0.058 0.000 1.049 12 V CB -0.350 31.490 31.823 0.029 0.000 0.672 12 V HN 0.385 nan 8.190 nan 0.000 0.457 13 K N -0.707 119.738 120.400 0.074 0.000 2.097 13 K HA -0.140 4.135 4.320 -0.074 0.000 0.205 13 K C 2.022 178.651 176.600 0.049 0.000 1.050 13 K CA 1.612 57.929 56.287 0.051 0.000 0.938 13 K CB -0.255 32.284 32.500 0.064 0.000 0.718 13 K HN 0.459 nan 8.250 nan 0.000 0.442 14 F N 0.856 120.762 119.950 -0.074 0.000 2.186 14 F HA -0.054 4.425 4.527 -0.081 0.000 0.299 14 F C 2.003 177.730 175.800 -0.122 0.000 1.090 14 F CA 1.550 59.464 58.000 -0.144 0.000 1.307 14 F CB -0.391 38.503 39.000 -0.177 0.000 1.019 14 F HN -0.009 nan 8.300 nan 0.000 0.489 15 G N -0.448 108.442 108.800 0.149 0.000 2.408 15 G HA2 -0.232 3.683 3.960 -0.074 0.000 0.217 15 G HA3 -0.232 3.683 3.960 -0.074 0.000 0.217 15 G C 1.436 176.293 174.900 -0.071 0.000 1.150 15 G CA 0.688 45.811 45.100 0.038 0.000 0.776 15 G HN 0.444 nan 8.290 nan 0.000 0.542 16 Q N -0.423 119.345 119.800 -0.054 0.000 2.170 16 Q HA -0.084 4.211 4.340 -0.074 0.000 0.203 16 Q C 2.596 178.527 176.000 -0.114 0.000 0.976 16 Q CA 1.227 56.989 55.803 -0.069 0.000 0.858 16 Q CB -0.080 28.633 28.738 -0.041 0.000 0.907 16 Q HN 0.332 nan 8.270 nan 0.000 0.433 17 R N 0.977 121.366 120.500 -0.185 0.000 2.062 17 R HA -0.119 4.177 4.340 -0.074 0.000 0.229 17 R C 1.944 178.086 176.300 -0.264 0.000 1.128 17 R CA 0.984 56.946 56.100 -0.229 0.000 0.960 17 R CB -0.756 29.350 30.300 -0.323 0.000 0.855 17 R HN 0.260 nan 8.270 nan 0.000 0.432 18 L N 1.131 122.133 121.223 -0.369 0.000 2.012 18 L HA -0.121 4.174 4.340 -0.074 0.000 0.210 18 L C 2.415 179.193 176.870 -0.153 0.000 1.073 18 L CA 2.123 56.786 54.840 -0.295 0.000 0.748 18 L CB -0.727 41.167 42.059 -0.276 0.000 0.891 18 L HN 0.271 nan 8.230 nan 0.000 0.431 19 R N -0.443 119.986 120.500 -0.118 0.000 2.103 19 R HA -0.221 4.075 4.340 -0.074 0.000 0.242 19 R C 2.160 178.421 176.300 -0.065 0.000 1.142 19 R CA 2.141 58.198 56.100 -0.071 0.000 0.960 19 R CB -0.264 30.003 30.300 -0.054 0.000 0.858 19 R HN 0.587 nan 8.270 nan 0.000 0.439 20 E N 0.302 120.456 120.200 -0.077 0.000 2.051 20 E HA -0.186 4.119 4.350 -0.074 0.000 0.192 20 E C 2.130 178.694 176.600 -0.060 0.000 0.991 20 E CA 1.391 57.754 56.400 -0.062 0.000 0.799 20 E CB -0.111 29.550 29.700 -0.064 0.000 0.748 20 E HN 0.353 nan 8.360 nan 0.000 0.449 21 L N 0.586 121.760 121.223 -0.080 0.000 2.083 21 L HA -0.169 4.126 4.340 -0.074 0.000 0.209 21 L C 2.745 179.588 176.870 -0.046 0.000 1.083 21 L CA 1.072 55.873 54.840 -0.065 0.000 0.752 21 L CB -0.353 41.652 42.059 -0.090 0.000 0.899 21 L HN 0.096 nan 8.230 nan 0.000 0.433 22 R N -0.319 120.153 120.500 -0.047 0.000 2.075 22 R HA -0.134 4.162 4.340 -0.074 0.000 0.232 22 R C 2.199 178.488 176.300 -0.018 0.000 1.126 22 R CA 1.884 57.968 56.100 -0.027 0.000 0.963 22 R CB -0.225 30.061 30.300 -0.025 0.000 0.858 22 R HN 0.162 nan 8.270 nan 0.000 0.435 23 T N 0.675 115.214 114.554 -0.024 0.000 2.737 23 T HA -0.051 4.254 4.350 -0.074 0.000 0.265 23 T C 1.812 176.503 174.700 -0.015 0.000 1.038 23 T CA 1.304 63.393 62.100 -0.017 0.000 1.144 23 T CB -0.308 68.547 68.868 -0.021 0.000 0.866 23 T HN 0.470 nan 8.240 nan 0.000 0.434 24 A N 1.687 124.495 122.820 -0.019 0.000 1.986 24 A HA -0.144 4.132 4.320 -0.074 0.000 0.220 24 A C 2.081 179.659 177.584 -0.010 0.000 1.171 24 A CA 1.466 53.493 52.037 -0.015 0.000 0.640 24 A CB -0.396 18.593 19.000 -0.019 0.000 0.811 24 A HN 0.469 nan 8.150 nan 0.000 0.451 25 K N -1.456 118.938 120.400 -0.009 0.000 2.444 25 K HA 0.220 4.495 4.320 -0.074 0.000 0.193 25 K C 0.979 177.579 176.600 0.001 0.000 1.024 25 K CA 0.441 56.726 56.287 -0.003 0.000 1.077 25 K CB -0.068 32.432 32.500 -0.001 0.000 0.833 25 K HN 0.663 nan 8.250 nan 0.000 0.517 26 G N 1.928 110.727 108.800 -0.002 0.000 2.160 26 G HA2 -0.260 3.656 3.960 -0.074 0.000 0.251 26 G HA3 -0.260 3.656 3.960 -0.074 0.000 0.251 26 G C -0.053 174.850 174.900 0.005 0.000 1.008 26 G CA -0.059 45.041 45.100 0.000 0.000 0.724 26 G HN 0.170 nan 8.290 nan 0.000 0.514 27 L N 1.350 122.577 121.223 0.007 0.000 2.325 27 L HA 0.590 4.886 4.340 -0.074 0.000 0.279 27 L C 1.341 178.220 176.870 0.015 0.000 1.054 27 L CA -0.332 54.517 54.840 0.016 0.000 0.804 27 L CB 1.538 43.612 42.059 0.024 0.000 1.200 27 L HN 0.390 nan 8.230 nan 0.000 0.436 28 S N 1.281 116.992 115.700 0.019 0.000 2.624 28 S HA 0.131 4.557 4.470 -0.074 0.000 0.263 28 S C 0.713 175.330 174.600 0.028 0.000 1.287 28 S CA -0.571 57.640 58.200 0.018 0.000 0.990 28 S CB 1.177 64.387 63.200 0.017 0.000 0.950 28 S HN 0.696 nan 8.310 nan 0.000 0.561 29 Q N 0.317 120.132 119.800 0.025 0.000 2.096 29 Q HA -0.202 4.094 4.340 -0.074 0.000 0.204 29 Q C 2.158 178.190 176.000 0.054 0.000 0.982 29 Q CA 1.818 57.641 55.803 0.034 0.000 0.850 29 Q CB -0.266 28.487 28.738 0.026 0.000 0.901 29 Q HN 0.916 nan 8.270 nan 0.000 0.422 30 E N -0.017 120.213 120.200 0.051 0.000 2.058 30 E HA -0.187 4.118 4.350 -0.074 0.000 0.194 30 E C 1.727 178.390 176.600 0.105 0.000 0.997 30 E CA 1.590 58.031 56.400 0.068 0.000 0.801 30 E CB 0.148 29.876 29.700 0.046 0.000 0.746 30 E HN 0.280 nan 8.360 nan 0.000 0.450 31 T N 1.533 116.141 114.554 0.090 0.000 2.777 31 T HA -0.155 4.150 4.350 -0.074 0.000 0.266 31 T C 1.752 176.546 174.700 0.157 0.000 1.040 31 T CA 1.058 63.236 62.100 0.130 0.000 1.141 31 T CB -0.244 68.671 68.868 0.078 0.000 0.868 31 T HN 0.111 nan 8.240 nan 0.000 0.444 32 L N 1.574 122.856 121.223 0.098 0.000 2.046 32 L HA 0.132 4.427 4.340 -0.074 0.000 0.208 32 L C 2.585 179.506 176.870 0.085 0.000 1.077 32 L CA 1.774 56.661 54.840 0.079 0.000 0.747 32 L CB -1.174 40.915 42.059 0.050 0.000 0.896 32 L HN 0.216 nan 8.230 nan 0.000 0.432 33 A N -0.873 122.007 122.820 0.099 0.000 1.908 33 A HA -0.279 3.996 4.320 -0.074 0.000 0.218 33 A C 2.283 179.918 177.584 0.085 0.000 1.181 33 A CA 1.897 53.991 52.037 0.095 0.000 0.627 33 A CB -1.202 17.863 19.000 0.107 0.000 0.818 33 A HN 0.563 nan 8.150 nan 0.000 0.445 34 F N 0.578 120.544 119.950 0.026 0.000 2.102 34 F HA -0.114 4.379 4.527 -0.056 0.000 0.298 34 F C 1.815 177.626 175.800 0.018 0.000 1.105 34 F CA 1.686 59.697 58.000 0.019 0.000 1.239 34 F CB -0.306 38.703 39.000 0.014 0.000 0.991 34 F HN 0.129 nan 8.300 nan 0.000 0.474 35 L N 0.046 121.227 121.223 -0.070 0.000 2.191 35 L HA -0.168 4.127 4.340 -0.074 0.000 0.212 35 L C 2.276 179.043 176.870 -0.172 0.000 1.103 35 L CA 1.440 56.193 54.840 -0.145 0.000 0.769 35 L CB -0.720 41.370 42.059 0.051 0.000 0.908 35 L HN 0.372 nan 8.230 nan 0.000 0.438 36 S N -1.576 114.057 115.700 -0.111 0.000 2.540 36 S HA 0.225 4.650 4.470 -0.074 0.000 0.218 36 S C 1.409 175.951 174.600 -0.096 0.000 0.977 36 S CA 0.251 58.410 58.200 -0.067 0.000 0.918 36 S CB 0.729 63.930 63.200 0.001 0.000 0.806 36 S HN 0.449 nan 8.310 nan 0.000 0.496 37 G N 1.170 109.868 108.800 -0.170 0.000 2.176 37 G HA2 -0.219 3.696 3.960 -0.074 0.000 0.252 37 G HA3 -0.219 3.696 3.960 -0.074 0.000 0.252 37 G C -0.207 174.646 174.900 -0.078 0.000 1.024 37 G CA 0.555 45.568 45.100 -0.144 0.000 0.755 37 G HN 0.565 nan 8.290 nan 0.000 0.507 38 L N -0.288 120.914 121.223 -0.036 0.000 2.330 38 L HA 0.496 4.792 4.340 -0.074 0.000 0.271 38 L C 0.395 177.289 176.870 0.041 0.000 1.013 38 L CA -1.177 53.663 54.840 0.000 0.000 0.816 38 L CB 1.318 43.423 42.059 0.077 0.000 1.287 38 L HN 0.033 nan 8.230 nan 0.000 0.435 39 D N 1.526 121.952 120.400 0.043 0.000 2.455 39 D HA -0.042 4.554 4.640 -0.074 0.000 0.241 39 D C 0.991 177.367 176.300 0.127 0.000 1.138 39 D CA 0.241 54.291 54.000 0.085 0.000 0.877 39 D CB 1.235 42.085 40.800 0.083 0.000 1.187 39 D HN 0.504 nan 8.370 nan 0.000 0.451 40 R N 2.085 122.646 120.500 0.102 0.000 2.113 40 R HA -0.216 4.079 4.340 -0.074 0.000 0.244 40 R C 1.987 178.341 176.300 0.090 0.000 1.142 40 R CA 2.207 58.362 56.100 0.092 0.000 0.953 40 R CB -0.223 30.120 30.300 0.071 0.000 0.860 40 R HN 0.519 nan 8.270 nan 0.000 0.438 41 S N -0.974 114.782 115.700 0.093 0.000 2.428 41 S HA -0.160 4.266 4.470 -0.074 0.000 0.230 41 S C 1.870 176.524 174.600 0.089 0.000 1.014 41 S CA 0.741 58.986 58.200 0.075 0.000 0.957 41 S CB -0.545 62.696 63.200 0.068 0.000 0.784 41 S HN 0.549 nan 8.310 nan 0.000 0.499 42 Y N 2.517 122.832 120.300 0.024 0.000 2.220 42 Y HA -0.002 4.547 4.550 -0.001 0.000 0.291 42 Y C 2.308 178.228 175.900 0.032 0.000 1.129 42 Y CA 1.239 59.355 58.100 0.026 0.000 1.161 42 Y CB -0.495 37.979 38.460 0.023 0.000 0.997 42 Y HN 0.127 nan 8.280 nan 0.000 0.522 43 V N -0.017 119.975 119.914 0.131 0.000 2.287 43 V HA -0.296 3.780 4.120 -0.074 0.000 0.248 43 V C 2.599 178.679 176.094 -0.024 0.000 1.053 43 V CA 2.007 64.337 62.300 0.050 0.000 1.027 43 V CB -1.592 30.282 31.823 0.085 0.000 0.646 43 V HN 0.615 nan 8.190 nan 0.000 0.447 44 G N -0.001 108.793 108.800 -0.010 0.000 2.418 44 G HA2 -0.157 3.759 3.960 -0.074 0.000 0.217 44 G HA3 -0.157 3.759 3.960 -0.074 0.000 0.217 44 G C 1.621 176.484 174.900 -0.063 0.000 1.158 44 G CA 0.914 45.999 45.100 -0.025 0.000 0.771 44 G HN 0.597 nan 8.290 nan 0.000 0.545 45 G N 0.251 108.988 108.800 -0.106 0.000 2.432 45 G HA2 -0.103 3.812 3.960 -0.074 0.000 0.219 45 G HA3 -0.103 3.812 3.960 -0.074 0.000 0.219 45 G C 1.716 176.505 174.900 -0.185 0.000 1.135 45 G CA 1.106 46.118 45.100 -0.146 0.000 0.767 45 G HN 0.333 nan 8.290 nan 0.000 0.550 46 V N 0.565 120.326 119.914 -0.255 0.000 2.427 46 V HA -0.126 3.950 4.120 -0.074 0.000 0.248 46 V C 2.600 178.685 176.094 -0.015 0.000 1.051 46 V CA 1.861 64.074 62.300 -0.146 0.000 1.048 46 V CB -0.358 31.394 31.823 -0.119 0.000 0.666 46 V HN 0.450 nan 8.190 nan 0.000 0.456 47 E N 0.119 120.302 120.200 -0.028 0.000 2.204 47 E HA -0.162 4.144 4.350 -0.074 0.000 0.195 47 E C 2.001 178.595 176.600 -0.011 0.000 0.990 47 E CA 0.811 57.202 56.400 -0.015 0.000 0.821 47 E CB -0.080 29.605 29.700 -0.026 0.000 0.750 47 E HN 0.556 nan 8.360 nan 0.000 0.477 48 R N -0.413 120.073 120.500 -0.023 0.000 2.388 48 R HA 0.117 4.412 4.340 -0.074 0.000 0.247 48 R C 0.844 177.137 176.300 -0.011 0.000 0.931 48 R CA 0.436 56.525 56.100 -0.019 0.000 1.082 48 R CB 0.689 30.973 30.300 -0.027 0.000 1.135 48 R HN 0.150 nan 8.270 nan 0.000 0.525 49 G N 1.509 110.311 108.800 0.003 0.000 2.198 49 G HA2 -0.267 3.649 3.960 -0.074 0.000 0.260 49 G HA3 -0.267 3.649 3.960 -0.074 0.000 0.260 49 G C 0.542 175.443 174.900 0.003 0.000 1.025 49 G CA 0.094 45.206 45.100 0.019 0.000 0.769 49 G HN 0.320 nan 8.290 nan 0.000 0.507 50 Q N -1.075 118.707 119.800 -0.030 0.000 2.179 50 Q HA 0.201 4.497 4.340 -0.074 0.000 0.213 50 Q C 1.078 177.047 176.000 -0.051 0.000 0.833 50 Q CA 0.213 55.998 55.803 -0.030 0.000 0.990 50 Q CB 0.851 29.566 28.738 -0.038 0.000 1.132 50 Q HN 0.568 nan 8.270 nan 0.000 0.493 51 R N 0.291 120.740 120.500 -0.084 0.000 2.855 51 R HA 0.378 4.674 4.340 -0.074 0.000 0.266 51 R C -0.575 175.695 176.300 -0.051 0.000 1.034 51 R CA -0.831 55.206 56.100 -0.104 0.000 0.944 51 R CB 0.663 30.744 30.300 -0.365 0.000 1.219 51 R HN -0.110 nan 8.270 nan 0.000 0.474 52 N N 0.801 119.497 118.700 -0.007 0.000 2.851 52 N HA 0.080 4.775 4.740 -0.074 0.000 0.248 52 N C -1.057 174.460 175.510 0.011 0.000 1.221 52 N CA -0.298 52.740 53.050 -0.019 0.000 0.847 52 N CB 0.687 39.168 38.487 -0.009 0.000 1.150 52 N HN 0.337 nan 8.380 nan 0.000 0.507 53 V N 2.677 122.575 119.914 -0.026 0.000 2.694 53 V HA 0.113 4.188 4.120 -0.074 0.000 0.306 53 V C 0.658 176.770 176.094 0.030 0.000 1.054 53 V CA 0.169 62.508 62.300 0.066 0.000 1.161 53 V CB 0.083 31.936 31.823 0.050 0.000 0.916 53 V HN 0.769 nan 8.190 nan 0.000 0.490 54 S N 6.266 122.014 115.700 0.079 0.000 2.600 54 S HA 0.160 4.586 4.470 -0.074 0.000 0.265 54 S C 0.817 175.445 174.600 0.046 0.000 1.325 54 S CA 0.045 58.269 58.200 0.039 0.000 1.002 54 S CB 1.208 64.424 63.200 0.025 0.000 0.921 54 S HN 0.896 nan 8.310 nan 0.000 0.554 55 L N 2.496 123.743 121.223 0.039 0.000 2.046 55 L HA 0.008 4.303 4.340 -0.074 0.000 0.208 55 L C 2.325 179.234 176.870 0.065 0.000 1.077 55 L CA 1.564 56.442 54.840 0.063 0.000 0.747 55 L CB -0.986 41.096 42.059 0.039 0.000 0.896 55 L HN 0.692 nan 8.230 nan 0.000 0.432 56 V N 0.500 120.437 119.914 0.038 0.000 2.392 56 V HA -0.284 3.791 4.120 -0.074 0.000 0.249 56 V C 2.290 178.409 176.094 0.042 0.000 1.059 56 V CA 1.928 64.245 62.300 0.030 0.000 1.051 56 V CB -0.849 30.978 31.823 0.007 0.000 0.658 56 V HN 0.551 nan 8.190 nan 0.000 0.455 57 N N -0.295 118.437 118.700 0.054 0.000 2.354 57 N HA 0.066 4.761 4.740 -0.074 0.000 0.179 57 N C 1.725 177.310 175.510 0.125 0.000 1.021 57 N CA 0.941 54.039 53.050 0.079 0.000 0.887 57 N CB -0.170 38.379 38.487 0.102 0.000 0.974 57 N HN 0.415 nan 8.380 nan 0.000 0.437 58 I N 0.918 121.577 120.570 0.149 0.000 2.208 58 I HA -0.252 3.874 4.170 -0.074 0.000 0.245 58 I C 1.808 178.023 176.117 0.163 0.000 1.097 58 I CA 1.033 62.459 61.300 0.210 0.000 1.363 58 I CB -0.132 38.021 38.000 0.255 0.000 1.051 58 I HN 0.085 nan 8.210 nan 0.000 0.413 59 L N 0.076 121.370 121.223 0.118 0.000 2.156 59 L HA -0.147 4.148 4.340 -0.074 0.000 0.208 59 L C 2.434 179.340 176.870 0.060 0.000 1.095 59 L CA 1.063 55.956 54.840 0.088 0.000 0.770 59 L CB -0.483 41.613 42.059 0.062 0.000 0.914 59 L HN 0.155 nan 8.230 nan 0.000 0.439 60 K N 0.336 120.766 120.400 0.051 0.000 2.097 60 K HA -0.128 4.148 4.320 -0.074 0.000 0.206 60 K C 2.077 178.698 176.600 0.035 0.000 1.049 60 K CA 1.159 57.463 56.287 0.027 0.000 0.933 60 K CB -0.108 32.400 32.500 0.013 0.000 0.717 60 K HN 0.233 nan 8.250 nan 0.000 0.442 61 L N 0.132 121.393 121.223 0.064 0.000 2.131 61 L HA -0.080 4.216 4.340 -0.074 0.000 0.206 61 L C 2.490 179.384 176.870 0.040 0.000 1.087 61 L CA 0.783 55.658 54.840 0.057 0.000 0.767 61 L CB -0.384 41.727 42.059 0.085 0.000 0.917 61 L HN 0.176 nan 8.230 nan 0.000 0.441 62 A N -0.698 122.155 122.820 0.056 0.000 1.969 62 A HA -0.163 4.112 4.320 -0.074 0.000 0.218 62 A C 2.338 179.940 177.584 0.030 0.000 1.169 62 A CA 2.071 54.134 52.037 0.043 0.000 0.635 62 A CB -0.740 18.302 19.000 0.071 0.000 0.810 62 A HN 0.330 nan 8.150 nan 0.000 0.445 63 T N 0.093 114.665 114.554 0.029 0.000 2.821 63 T HA 0.016 4.321 4.350 -0.074 0.000 0.267 63 T C 2.179 176.886 174.700 0.012 0.000 1.046 63 T CA 1.388 63.499 62.100 0.018 0.000 1.139 63 T CB -0.321 68.554 68.868 0.011 0.000 0.871 63 T HN 0.574 nan 8.240 nan 0.000 0.454 64 A N 0.977 123.803 122.820 0.010 0.000 1.969 64 A HA 0.104 4.380 4.320 -0.074 0.000 0.218 64 A C 2.068 179.662 177.584 0.016 0.000 1.169 64 A CA 1.020 53.063 52.037 0.010 0.000 0.635 64 A CB -0.597 18.409 19.000 0.011 0.000 0.810 64 A HN 0.497 nan 8.150 nan 0.000 0.445 65 L N -0.981 120.249 121.223 0.012 0.000 2.599 65 L HA 0.024 4.320 4.340 -0.074 0.000 0.230 65 L C 0.368 177.242 176.870 0.007 0.000 1.141 65 L CA 0.351 55.194 54.840 0.005 0.000 0.877 65 L CB -0.298 41.756 42.059 -0.009 0.000 1.009 65 L HN 0.383 nan 8.230 nan 0.000 0.447 66 D N 1.054 121.461 120.400 0.011 0.000 2.697 66 D HA -0.239 4.357 4.640 -0.074 0.000 0.238 66 D C -0.427 175.880 176.300 0.011 0.000 1.152 66 D CA 0.686 54.693 54.000 0.012 0.000 0.666 66 D CB -0.762 40.045 40.800 0.012 0.000 1.037 66 D HN 0.314 nan 8.370 nan 0.000 0.423 67 I N -0.069 120.509 120.570 0.014 0.000 2.894 67 I HA 0.324 4.450 4.170 -0.074 0.000 0.302 67 I C -0.187 175.947 176.117 0.029 0.000 1.188 67 I CA -0.964 60.345 61.300 0.015 0.000 1.014 67 I CB 1.500 39.503 38.000 0.005 0.000 1.242 67 I HN -0.093 nan 8.210 nan 0.000 0.430 68 E N 7.055 127.275 120.200 0.034 0.000 2.392 68 E HA 0.126 4.431 4.350 -0.074 0.000 0.264 68 E C -1.762 174.884 176.600 0.077 0.000 1.024 68 E CA -1.214 55.216 56.400 0.049 0.000 0.903 68 E CB 0.465 30.191 29.700 0.044 0.000 0.963 68 E HN 0.392 nan 8.360 nan 0.000 0.432 69 P HA -0.231 nan 4.420 nan 0.000 0.220 69 P C 0.945 178.414 177.300 0.280 0.000 1.148 69 P CA 1.311 64.523 63.100 0.186 0.000 0.803 69 P CB 0.058 31.876 31.700 0.196 0.000 0.782 70 R N 0.637 121.256 120.500 0.198 0.000 2.170 70 R HA -0.122 4.174 4.340 -0.074 0.000 0.242 70 R C 1.714 178.167 176.300 0.255 0.000 1.145 70 R CA 1.173 57.410 56.100 0.229 0.000 0.984 70 R CB -1.214 29.145 30.300 0.098 0.000 0.869 70 R HN 0.157 nan 8.270 nan 0.000 0.455 71 E N 1.087 121.373 120.200 0.144 0.000 2.418 71 E HA -0.049 4.256 4.350 -0.074 0.000 0.197 71 E C 1.734 178.336 176.600 0.004 0.000 1.026 71 E CA 0.595 57.036 56.400 0.069 0.000 0.862 71 E CB 0.056 29.770 29.700 0.023 0.000 0.799 71 E HN 0.487 nan 8.360 nan 0.000 0.518 72 L N -0.046 121.175 121.223 -0.003 0.000 2.599 72 L HA 0.068 4.364 4.340 -0.074 0.000 0.230 72 L C 0.478 177.092 176.870 -0.428 0.000 1.141 72 L CA 0.177 54.823 54.840 -0.324 0.000 0.877 72 L CB 0.013 41.788 42.059 -0.474 0.000 1.009 72 L HN -0.054 nan 8.230 nan 0.000 0.447 73 F N 0.000 119.971 119.950 0.036 0.000 2.286 73 F HA 0.000 4.477 4.527 -0.083 0.000 0.279 73 F CA 0.000 58.056 58.000 0.093 0.000 1.383 73 F CB 0.000 39.074 39.000 0.124 0.000 1.145 73 F HN 0.000 nan 8.300 nan 0.000 0.574