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 1zaa_1_C DATA FIRST_RESID 3 DATA SEQUENCE RPYACPVESC DRRFSRSDEL TRHIRIHTGQ KPFQCRICMR NFSRSDHLTT DATA SEQUENCE HIRTHTGEKP FACDICGRKF ARSDERKRHT KIHLR 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.298 176.300 -0.003 0.000 0.893 3 R CA 0.000 56.121 56.100 0.035 0.000 0.921 3 R CB 0.000 30.282 30.300 -0.031 0.000 0.687 4 P HA -0.030 nan 4.420 nan 0.000 0.249 4 P C -0.633 176.450 177.300 -0.361 0.000 1.229 4 P CA 0.570 63.531 63.100 -0.232 0.000 0.788 4 P CB 0.169 31.647 31.700 -0.369 0.000 1.072 5 Y N 0.633 120.972 120.300 0.064 0.000 2.328 5 Y HA 0.600 5.150 4.550 -0.001 0.000 0.337 5 Y C 0.547 176.510 175.900 0.105 0.000 0.966 5 Y CA -1.137 57.025 58.100 0.104 0.000 1.136 5 Y CB 1.436 39.995 38.460 0.164 0.000 1.170 5 Y HN -0.103 nan 8.280 nan 0.000 0.470 6 A N 1.835 124.769 122.820 0.189 0.000 2.340 6 A HA 0.536 4.855 4.320 -0.001 0.000 0.331 6 A C -0.822 176.859 177.584 0.162 0.000 1.140 6 A CA -0.753 51.353 52.037 0.115 0.000 0.801 6 A CB 0.770 19.794 19.000 0.040 0.000 1.234 6 A HN 0.925 nan 8.150 nan 0.000 0.469 7 C N 4.408 123.793 119.300 0.142 0.000 2.566 7 C HA 0.470 4.929 4.460 -0.001 0.000 0.393 7 C C -0.815 174.242 174.990 0.112 0.000 1.309 7 C CA -1.220 57.916 59.018 0.196 0.000 1.801 7 C CB -0.104 27.799 27.740 0.272 0.000 2.493 7 C HN 0.674 nan 8.230 nan 0.000 0.575 8 P HA 0.001 nan 4.420 nan 0.000 0.242 8 P C 0.267 177.568 177.300 0.001 0.000 1.197 8 P CA 0.509 63.637 63.100 0.047 0.000 0.765 8 P CB -0.228 31.503 31.700 0.052 0.000 0.936 9 V N 4.000 123.889 119.914 -0.041 0.000 2.421 9 V HA -0.034 4.085 4.120 -0.001 0.000 0.271 9 V C 1.992 178.036 176.094 -0.083 0.000 1.031 9 V CA -0.025 62.188 62.300 -0.144 0.000 1.032 9 V CB 0.283 31.828 31.823 -0.464 0.000 1.009 9 V HN 0.236 nan 8.190 nan 0.000 0.477 10 E N 3.656 123.824 120.200 -0.054 0.000 2.501 10 E HA -0.186 4.163 4.350 -0.001 0.000 0.203 10 E C 1.213 177.800 176.600 -0.022 0.000 1.072 10 E CA 1.463 57.846 56.400 -0.028 0.000 0.885 10 E CB -0.030 29.660 29.700 -0.017 0.000 0.813 10 E HN 0.746 nan 8.360 nan 0.000 0.556 11 S N -0.578 115.101 115.700 -0.035 0.000 2.514 11 S HA 0.106 4.576 4.470 -0.001 0.000 0.223 11 S C 1.124 175.739 174.600 0.026 0.000 1.046 11 S CA -0.010 58.186 58.200 -0.006 0.000 0.914 11 S CB -0.103 63.094 63.200 -0.006 0.000 0.807 11 S HN 0.372 nan 8.310 nan 0.000 0.497 12 C N 4.205 123.519 119.300 0.024 0.000 2.463 12 C HA 0.463 4.922 4.460 -0.001 0.000 0.380 12 C C 1.106 176.137 174.990 0.069 0.000 1.264 12 C CA -0.398 58.685 59.018 0.109 0.000 2.161 12 C CB 0.379 28.269 27.740 0.250 0.000 2.515 12 C HN 0.617 nan 8.230 nan 0.000 0.565 13 D N 2.924 123.361 120.400 0.062 0.000 2.392 13 D HA 0.017 4.657 4.640 -0.001 0.000 0.206 13 D C 0.598 176.864 176.300 -0.057 0.000 1.046 13 D CA -0.053 53.950 54.000 0.004 0.000 0.865 13 D CB -0.164 40.636 40.800 -0.000 0.000 0.969 13 D HN 0.554 nan 8.370 nan 0.000 0.509 14 R N 0.993 121.439 120.500 -0.090 0.000 2.638 14 R HA 0.234 4.574 4.340 -0.001 0.000 0.268 14 R C 0.238 176.303 176.300 -0.392 0.000 1.006 14 R CA 0.517 56.424 56.100 -0.321 0.000 1.088 14 R CB 0.675 30.686 30.300 -0.482 0.000 0.950 14 R HN 0.036 nan 8.270 nan 0.000 0.419 15 R N 2.436 122.566 120.500 -0.617 0.000 2.628 15 R HA 0.413 4.753 4.340 -0.001 0.000 0.288 15 R C -1.201 174.680 176.300 -0.698 0.000 0.980 15 R CA -0.664 55.183 56.100 -0.422 0.000 0.891 15 R CB 1.530 31.718 30.300 -0.187 0.000 1.188 15 R HN 0.341 nan 8.270 nan 0.000 0.450 16 F N -0.854 119.139 119.950 0.072 0.000 2.603 16 F HA 0.313 4.839 4.527 -0.001 0.000 0.317 16 F C 1.244 177.165 175.800 0.201 0.000 1.066 16 F CA -0.717 57.335 58.000 0.087 0.000 0.941 16 F CB 2.231 41.251 39.000 0.033 0.000 1.291 16 F HN 0.398 nan 8.300 nan 0.000 0.472 17 S N 0.094 115.997 115.700 0.338 0.000 2.395 17 S HA 0.106 4.575 4.470 -0.001 0.000 0.225 17 S C 0.589 175.390 174.600 0.335 0.000 1.027 17 S CA 0.730 59.097 58.200 0.279 0.000 0.965 17 S CB -0.031 63.266 63.200 0.161 0.000 0.812 17 S HN 0.434 nan 8.310 nan 0.000 0.482 18 R N 0.322 120.905 120.500 0.138 0.000 2.892 18 R HA 0.409 4.748 4.340 -0.001 0.000 0.265 18 R C 1.222 177.134 176.300 -0.646 0.000 1.025 18 R CA 0.089 56.117 56.100 -0.121 0.000 0.982 18 R CB 0.973 31.231 30.300 -0.070 0.000 1.185 18 R HN 0.216 nan 8.270 nan 0.000 0.484 19 S N 0.213 115.351 115.700 -0.937 0.000 2.382 19 S HA -0.189 4.280 4.470 -0.001 0.000 0.228 19 S C 1.375 175.706 174.600 -0.447 0.000 1.027 19 S CA 1.620 59.255 58.200 -0.943 0.000 0.991 19 S CB -0.316 62.552 63.200 -0.553 0.000 0.823 19 S HN 0.806 nan 8.310 nan 0.000 0.469 20 D N 1.674 121.897 120.400 -0.295 0.000 2.264 20 D HA -0.162 4.477 4.640 -0.001 0.000 0.208 20 D C 1.567 177.722 176.300 -0.242 0.000 0.966 20 D CA 1.077 54.956 54.000 -0.202 0.000 0.864 20 D CB -0.533 40.191 40.800 -0.128 0.000 0.933 20 D HN 0.667 nan 8.370 nan 0.000 0.499 21 E N 0.305 120.322 120.200 -0.305 0.000 2.152 21 E HA -0.025 4.325 4.350 -0.001 0.000 0.192 21 E C 2.277 178.399 176.600 -0.797 0.000 0.983 21 E CA 0.068 56.206 56.400 -0.438 0.000 0.818 21 E CB 0.050 29.569 29.700 -0.302 0.000 0.758 21 E HN 0.266 nan 8.360 nan 0.000 0.467 22 L N 1.060 121.887 121.223 -0.659 0.000 2.027 22 L HA -0.143 4.197 4.340 -0.001 0.000 0.206 22 L C 2.159 178.905 176.870 -0.208 0.000 1.074 22 L CA 1.449 56.005 54.840 -0.473 0.000 0.745 22 L CB -0.421 41.566 42.059 -0.121 0.000 0.898 22 L HN 0.167 nan 8.230 nan 0.000 0.433 23 T N -0.468 113.980 114.554 -0.176 0.000 2.720 23 T HA -0.257 4.092 4.350 -0.001 0.000 0.268 23 T C 1.906 176.558 174.700 -0.081 0.000 1.037 23 T CA 1.649 63.696 62.100 -0.088 0.000 1.144 23 T CB -0.249 68.569 68.868 -0.082 0.000 0.864 23 T HN 0.327 nan 8.240 nan 0.000 0.444 24 R N -0.087 120.335 120.500 -0.130 0.000 2.070 24 R HA -0.169 4.170 4.340 -0.001 0.000 0.233 24 R C 2.439 178.682 176.300 -0.096 0.000 1.137 24 R CA 1.952 57.992 56.100 -0.101 0.000 0.945 24 R CB -0.418 29.806 30.300 -0.127 0.000 0.845 24 R HN 0.560 nan 8.270 nan 0.000 0.430 25 H N 0.167 119.078 119.070 -0.265 0.000 2.390 25 H HA -0.128 4.428 4.556 -0.001 0.000 0.298 25 H C 1.890 177.157 175.328 -0.102 0.000 1.106 25 H CA 1.982 57.913 56.048 -0.195 0.000 1.297 25 H CB -0.071 29.510 29.762 -0.302 0.000 1.375 25 H HN 0.168 nan 8.280 nan 0.000 0.509 26 I N 1.366 121.926 120.570 -0.017 0.000 2.185 26 I HA -0.325 3.844 4.170 -0.001 0.000 0.246 26 I C 2.280 178.347 176.117 -0.083 0.000 1.088 26 I CA 1.548 62.870 61.300 0.036 0.000 1.347 26 I CB -1.008 37.043 38.000 0.086 0.000 1.041 26 I HN 0.438 nan 8.210 nan 0.000 0.415 27 R N 0.485 120.921 120.500 -0.106 0.000 2.133 27 R HA -0.220 4.119 4.340 -0.001 0.000 0.247 27 R C 2.232 178.442 176.300 -0.149 0.000 1.151 27 R CA 2.032 58.081 56.100 -0.086 0.000 0.971 27 R CB -0.664 29.613 30.300 -0.038 0.000 0.866 27 R HN 0.567 nan 8.270 nan 0.000 0.447 28 I N -2.028 118.346 120.570 -0.328 0.000 2.493 28 I HA -0.188 3.982 4.170 -0.001 0.000 0.254 28 I C 1.669 177.594 176.117 -0.319 0.000 1.160 28 I CA 1.518 62.595 61.300 -0.370 0.000 1.445 28 I CB -0.405 37.282 38.000 -0.522 0.000 1.086 28 I HN 0.092 nan 8.210 nan 0.000 0.433 29 H N 1.496 120.500 119.070 -0.109 0.000 2.384 29 H HA -0.018 4.538 4.556 -0.001 0.000 0.300 29 H C 2.601 177.913 175.328 -0.026 0.000 1.057 29 H CA 2.190 58.210 56.048 -0.046 0.000 1.370 29 H CB -0.476 29.277 29.762 -0.016 0.000 1.417 29 H HN 0.528 nan 8.280 nan 0.000 0.527 30 T N -2.444 112.157 114.554 0.079 0.000 3.067 30 T HA 0.143 4.492 4.350 -0.001 0.000 0.261 30 T C 1.801 176.508 174.700 0.013 0.000 1.110 30 T CA 1.045 63.171 62.100 0.042 0.000 1.113 30 T CB -0.168 68.719 68.868 0.032 0.000 0.917 30 T HN 0.527 nan 8.240 nan 0.000 0.499 31 G N 0.731 109.527 108.800 -0.007 0.000 2.162 31 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.260 31 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.260 31 G C -0.041 174.849 174.900 -0.016 0.000 0.976 31 G CA 0.263 45.354 45.100 -0.015 0.000 0.655 31 G HN 0.843 nan 8.290 nan 0.000 0.533 32 Q N 0.659 120.453 119.800 -0.011 0.000 2.262 32 Q HA 0.524 4.863 4.340 -0.001 0.000 0.272 32 Q C 0.260 176.267 176.000 0.012 0.000 1.076 32 Q CA 0.773 56.571 55.803 -0.008 0.000 0.905 32 Q CB 0.236 28.970 28.738 -0.007 0.000 1.182 32 Q HN 0.388 nan 8.270 nan 0.000 0.390 33 K N 6.338 126.743 120.400 0.009 0.000 2.679 33 K HA 0.238 4.558 4.320 -0.001 0.000 0.188 33 K C -1.998 174.624 176.600 0.037 0.000 1.055 33 K CA -1.547 54.777 56.287 0.061 0.000 1.006 33 K CB 1.206 33.716 32.500 0.017 0.000 1.317 33 K HN 0.449 nan 8.250 nan 0.000 0.584 34 P HA -0.121 nan 4.420 nan 0.000 0.229 34 P C -0.526 176.398 177.300 -0.626 0.000 1.150 34 P CA 0.803 63.679 63.100 -0.373 0.000 0.765 34 P CB 0.064 31.408 31.700 -0.594 0.000 0.783 35 F N -0.167 119.832 119.950 0.081 0.000 2.449 35 F HA 0.445 4.971 4.527 -0.001 0.000 0.342 35 F C 0.782 176.682 175.800 0.167 0.000 1.127 35 F CA -0.921 57.148 58.000 0.115 0.000 0.975 35 F CB 1.375 40.450 39.000 0.126 0.000 1.146 35 F HN -0.282 nan 8.300 nan 0.000 0.444 36 Q N 2.385 122.331 119.800 0.244 0.000 2.245 36 Q HA 0.409 4.748 4.340 -0.001 0.000 0.256 36 Q C -0.897 175.257 176.000 0.257 0.000 0.942 36 Q CA -0.761 55.167 55.803 0.209 0.000 0.896 36 Q CB 2.102 30.898 28.738 0.096 0.000 1.272 36 Q HN 0.902 nan 8.270 nan 0.000 0.442 37 C N 4.451 123.931 119.300 0.300 0.000 2.499 37 C HA 0.262 4.721 4.460 -0.001 0.000 0.386 37 C C 1.759 176.865 174.990 0.192 0.000 1.293 37 C CA -0.219 58.992 59.018 0.322 0.000 1.884 37 C CB -0.068 27.977 27.740 0.508 0.000 2.509 37 C HN 1.129 nan 8.230 nan 0.000 0.566 38 R N 3.269 123.858 120.500 0.148 0.000 2.152 38 R HA -0.063 4.276 4.340 -0.001 0.000 0.232 38 R C 1.435 177.756 176.300 0.035 0.000 1.117 38 R CA 1.903 58.051 56.100 0.080 0.000 0.981 38 R CB -0.070 30.271 30.300 0.068 0.000 0.870 38 R HN 0.910 nan 8.270 nan 0.000 0.451 39 I N -0.739 119.839 120.570 0.012 0.000 2.429 39 I HA -0.158 4.012 4.170 -0.001 0.000 0.247 39 I C 2.073 178.112 176.117 -0.130 0.000 1.099 39 I CA 0.564 61.787 61.300 -0.128 0.000 1.422 39 I CB 0.200 37.982 38.000 -0.364 0.000 1.112 39 I HN 0.352 nan 8.210 nan 0.000 0.430 40 C N -0.760 118.527 119.300 -0.022 0.000 3.183 40 C HA 0.380 4.839 4.460 -0.001 0.000 0.285 40 C C 1.477 176.517 174.990 0.084 0.000 1.313 40 C CA -0.642 58.411 59.018 0.059 0.000 1.711 40 C CB 0.667 28.531 27.740 0.206 0.000 2.135 40 C HN 0.552 nan 8.230 nan 0.000 0.651 41 M N -0.956 118.696 119.600 0.087 0.000 2.901 41 M HA -0.177 4.303 4.480 -0.001 0.000 0.182 41 M C 0.421 176.745 176.300 0.040 0.000 0.641 41 M CA 1.295 56.631 55.300 0.059 0.000 0.689 41 M CB -2.368 30.247 32.600 0.025 0.000 2.484 41 M HN 0.781 nan 8.290 nan 0.000 0.302 42 R N 2.417 122.945 120.500 0.047 0.000 2.698 42 R HA 0.161 4.500 4.340 -0.001 0.000 0.266 42 R C 0.231 176.424 176.300 -0.178 0.000 1.026 42 R CA 0.324 56.350 56.100 -0.122 0.000 1.102 42 R CB 0.478 30.657 30.300 -0.202 0.000 0.978 42 R HN 0.324 nan 8.270 nan 0.000 0.436 43 N N 2.719 121.212 118.700 -0.344 0.000 2.487 43 N HA 0.332 5.071 4.740 -0.001 0.000 0.292 43 N C -1.260 173.943 175.510 -0.511 0.000 1.108 43 N CA 0.003 52.913 53.050 -0.232 0.000 0.956 43 N CB 1.183 39.596 38.487 -0.122 0.000 1.176 43 N HN 0.285 nan 8.380 nan 0.000 0.484 44 F N -0.534 119.471 119.950 0.090 0.000 2.578 44 F HA 0.150 4.677 4.527 -0.001 0.000 0.311 44 F C 1.561 177.496 175.800 0.226 0.000 1.094 44 F CA -0.782 57.283 58.000 0.109 0.000 0.923 44 F CB 1.628 40.676 39.000 0.081 0.000 1.230 44 F HN 0.428 nan 8.300 nan 0.000 0.450 45 S N 1.285 117.188 115.700 0.339 0.000 2.402 45 S HA 0.109 4.578 4.470 -0.001 0.000 0.229 45 S C 0.689 175.449 174.600 0.266 0.000 1.021 45 S CA 0.616 58.978 58.200 0.269 0.000 0.974 45 S CB -0.005 63.282 63.200 0.146 0.000 0.800 45 S HN 0.642 nan 8.310 nan 0.000 0.484 46 R N 0.223 120.761 120.500 0.062 0.000 2.854 46 R HA 0.494 4.833 4.340 -0.001 0.000 0.271 46 R C 1.169 176.932 176.300 -0.896 0.000 0.994 46 R CA 0.169 56.020 56.100 -0.415 0.000 0.945 46 R CB 1.586 31.623 30.300 -0.439 0.000 1.194 46 R HN 0.300 nan 8.270 nan 0.000 0.476 47 S N -0.037 114.910 115.700 -1.254 0.000 2.371 47 S HA -0.160 4.310 4.470 -0.001 0.000 0.224 47 S C 1.307 175.615 174.600 -0.486 0.000 1.029 47 S CA 1.432 59.022 58.200 -1.017 0.000 0.978 47 S CB -0.214 62.564 63.200 -0.703 0.000 0.833 47 S HN 0.780 nan 8.310 nan 0.000 0.466 48 D N 1.243 121.383 120.400 -0.434 0.000 2.144 48 D HA -0.179 4.460 4.640 -0.001 0.000 0.200 48 D C 1.620 177.811 176.300 -0.183 0.000 0.978 48 D CA 1.310 55.142 54.000 -0.279 0.000 0.833 48 D CB -0.972 39.671 40.800 -0.262 0.000 0.961 48 D HN 0.437 nan 8.370 nan 0.000 0.470 49 H N 0.365 119.291 119.070 -0.240 0.000 2.423 49 H HA 0.074 4.629 4.556 -0.001 0.000 0.297 49 H C 2.204 177.260 175.328 -0.453 0.000 1.075 49 H CA 0.309 56.205 56.048 -0.253 0.000 1.342 49 H CB -0.305 29.363 29.762 -0.158 0.000 1.395 49 H HN 0.179 nan 8.280 nan 0.000 0.530 50 L N 0.297 121.294 121.223 -0.376 0.000 2.027 50 L HA -0.156 4.183 4.340 -0.001 0.000 0.206 50 L C 1.837 178.578 176.870 -0.214 0.000 1.074 50 L CA 1.636 56.187 54.840 -0.482 0.000 0.745 50 L CB -0.475 41.457 42.059 -0.212 0.000 0.898 50 L HN 0.216 nan 8.230 nan 0.000 0.433 51 T N -0.976 113.498 114.554 -0.133 0.000 2.803 51 T HA -0.186 4.164 4.350 -0.001 0.000 0.269 51 T C 1.744 176.421 174.700 -0.039 0.000 1.052 51 T CA 1.921 63.986 62.100 -0.058 0.000 1.136 51 T CB -0.219 68.621 68.868 -0.047 0.000 0.864 51 T HN 0.375 nan 8.240 nan 0.000 0.467 52 T N 0.202 114.729 114.554 -0.045 0.000 2.851 52 T HA -0.046 4.303 4.350 -0.001 0.000 0.262 52 T C 1.790 176.454 174.700 -0.059 0.000 1.043 52 T CA 1.199 63.287 62.100 -0.019 0.000 1.140 52 T CB -0.252 68.626 68.868 0.016 0.000 0.872 52 T HN 0.660 nan 8.240 nan 0.000 0.446 53 H N 0.707 119.645 119.070 -0.220 0.000 2.387 53 H HA 0.089 4.645 4.556 -0.001 0.000 0.299 53 H C 1.986 177.203 175.328 -0.185 0.000 1.090 53 H CA 1.444 57.350 56.048 -0.237 0.000 1.332 53 H CB -0.454 29.035 29.762 -0.456 0.000 1.386 53 H HN 0.328 nan 8.280 nan 0.000 0.516 54 I N 0.560 121.017 120.570 -0.188 0.000 2.335 54 I HA -0.262 3.907 4.170 -0.001 0.000 0.251 54 I C 2.270 178.292 176.117 -0.159 0.000 1.129 54 I CA 1.132 62.375 61.300 -0.095 0.000 1.402 54 I CB -0.260 37.786 38.000 0.076 0.000 1.069 54 I HN 0.347 nan 8.210 nan 0.000 0.424 55 R N 0.198 120.608 120.500 -0.149 0.000 2.200 55 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 55 R C 2.294 178.503 176.300 -0.152 0.000 1.127 55 R CA 1.888 57.928 56.100 -0.101 0.000 0.989 55 R CB -0.822 29.454 30.300 -0.040 0.000 0.869 55 R HN 0.540 nan 8.270 nan 0.000 0.459 56 T N -1.874 112.492 114.554 -0.314 0.000 2.951 56 T HA -0.097 4.252 4.350 -0.001 0.000 0.268 56 T C 1.620 176.130 174.700 -0.316 0.000 1.073 56 T CA 0.893 62.791 62.100 -0.337 0.000 1.134 56 T CB -0.134 68.467 68.868 -0.445 0.000 0.884 56 T HN 0.272 nan 8.240 nan 0.000 0.479 57 H N 1.688 120.665 119.070 -0.154 0.000 2.355 57 H HA 0.094 4.649 4.556 -0.001 0.000 0.303 57 H C 2.922 178.218 175.328 -0.054 0.000 1.061 57 H CA 2.046 58.041 56.048 -0.088 0.000 1.368 57 H CB -0.727 28.992 29.762 -0.071 0.000 1.412 57 H HN 0.651 nan 8.280 nan 0.000 0.523 58 T N -2.432 112.167 114.554 0.074 0.000 2.985 58 T HA 0.121 4.470 4.350 -0.001 0.000 0.266 58 T C 1.766 176.466 174.700 0.000 0.000 1.076 58 T CA 1.050 63.169 62.100 0.032 0.000 1.135 58 T CB -0.249 68.630 68.868 0.019 0.000 0.890 58 T HN 0.532 nan 8.240 nan 0.000 0.480 59 G N 1.632 110.419 108.800 -0.021 0.000 2.136 59 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.242 59 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.242 59 G C -0.208 174.673 174.900 -0.032 0.000 0.989 59 G CA 0.247 45.329 45.100 -0.030 0.000 0.682 59 G HN 0.971 nan 8.290 nan 0.000 0.522 60 E N 0.376 120.559 120.200 -0.028 0.000 2.316 60 E HA 0.518 4.867 4.350 -0.001 0.000 0.275 60 E C -0.163 176.422 176.600 -0.025 0.000 1.029 60 E CA -0.254 56.127 56.400 -0.032 0.000 0.871 60 E CB 0.293 29.974 29.700 -0.031 0.000 1.022 60 E HN 0.252 nan 8.360 nan 0.000 0.418 61 K N 5.713 126.090 120.400 -0.038 0.000 2.626 61 K HA 0.231 4.550 4.320 -0.001 0.000 0.223 61 K C -2.100 174.459 176.600 -0.067 0.000 0.992 61 K CA -1.539 54.742 56.287 -0.010 0.000 1.024 61 K CB 1.717 34.202 32.500 -0.026 0.000 1.225 61 K HN 0.379 nan 8.250 nan 0.000 0.498 62 P HA -0.041 nan 4.420 nan 0.000 0.233 62 P C -0.538 176.392 177.300 -0.616 0.000 1.167 62 P CA 0.557 63.378 63.100 -0.464 0.000 0.770 62 P CB 0.200 31.471 31.700 -0.715 0.000 0.837 63 F N 0.494 120.484 119.950 0.066 0.000 2.402 63 F HA 0.609 5.136 4.527 -0.000 0.000 0.355 63 F C 0.570 176.463 175.800 0.154 0.000 1.123 63 F CA -1.307 56.754 58.000 0.102 0.000 1.021 63 F CB 1.113 40.184 39.000 0.117 0.000 1.160 63 F HN -0.189 nan 8.300 nan 0.000 0.451 64 A N 2.035 125.004 122.820 0.248 0.000 2.325 64 A HA 0.571 4.890 4.320 -0.001 0.000 0.333 64 A C -0.518 177.207 177.584 0.235 0.000 1.155 64 A CA -0.786 51.368 52.037 0.196 0.000 0.814 64 A CB 0.908 19.954 19.000 0.076 0.000 1.206 64 A HN 0.960 nan 8.150 nan 0.000 0.482 65 C N 1.631 121.090 119.300 0.265 0.000 2.637 65 C HA 0.239 4.698 4.460 -0.001 0.000 0.418 65 C C 1.102 176.200 174.990 0.180 0.000 1.319 65 C CA -0.122 59.073 59.018 0.295 0.000 1.949 65 C CB -0.728 27.294 27.740 0.471 0.000 2.639 65 C HN 0.882 nan 8.230 nan 0.000 0.594 66 D N 2.773 123.261 120.400 0.146 0.000 2.183 66 D HA -0.073 4.566 4.640 -0.001 0.000 0.203 66 D C 1.889 178.209 176.300 0.033 0.000 0.969 66 D CA 1.351 55.398 54.000 0.079 0.000 0.842 66 D CB 0.121 40.961 40.800 0.066 0.000 0.957 66 D HN 0.594 nan 8.370 nan 0.000 0.484 67 I N 0.353 120.926 120.570 0.005 0.000 2.400 67 I HA -0.079 4.090 4.170 -0.001 0.000 0.248 67 I C 2.296 178.337 176.117 -0.127 0.000 1.109 67 I CA 0.752 61.968 61.300 -0.140 0.000 1.425 67 I CB -1.039 36.698 38.000 -0.439 0.000 1.094 67 I HN 0.158 nan 8.210 nan 0.000 0.425 68 C N -0.875 118.421 119.300 -0.007 0.000 3.491 68 C HA 0.674 5.133 4.460 -0.001 0.000 0.298 68 C C 1.700 176.736 174.990 0.076 0.000 1.424 68 C CA -0.029 59.021 59.018 0.053 0.000 1.772 68 C CB -0.058 27.786 27.740 0.174 0.000 2.447 68 C HN 0.653 nan 8.230 nan 0.000 0.670 69 G N 1.701 110.551 108.800 0.083 0.000 2.168 69 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.263 69 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.263 69 G C 0.226 175.129 174.900 0.004 0.000 0.977 69 G CA 0.574 45.701 45.100 0.045 0.000 0.659 69 G HN 1.001 nan 8.290 nan 0.000 0.533 70 R N 0.675 121.176 120.500 0.001 0.000 2.537 70 R HA 0.472 4.811 4.340 -0.001 0.000 0.280 70 R C 0.397 176.499 176.300 -0.329 0.000 1.058 70 R CA 0.084 56.061 56.100 -0.204 0.000 1.057 70 R CB 0.317 30.441 30.300 -0.294 0.000 0.973 70 R HN 0.283 nan 8.270 nan 0.000 0.438 71 K N 3.285 123.395 120.400 -0.484 0.000 2.110 71 K HA 0.354 4.673 4.320 -0.001 0.000 0.263 71 K C -1.121 175.026 176.600 -0.756 0.000 0.975 71 K CA -0.363 55.688 56.287 -0.393 0.000 0.895 71 K CB 1.050 33.431 32.500 -0.198 0.000 1.060 71 K HN 0.326 nan 8.250 nan 0.000 0.448 72 F N -0.600 119.374 119.950 0.040 0.000 2.599 72 F HA 0.325 4.851 4.527 -0.002 0.000 0.311 72 F C 0.719 176.607 175.800 0.146 0.000 1.076 72 F CA -0.889 57.148 58.000 0.061 0.000 0.937 72 F CB 1.759 40.787 39.000 0.048 0.000 1.282 72 F HN 0.581 nan 8.300 nan 0.000 0.460 73 A N 1.581 124.575 122.820 0.290 0.000 2.016 73 A HA 0.213 4.532 4.320 -0.001 0.000 0.217 73 A C 0.751 178.539 177.584 0.339 0.000 1.162 73 A CA 0.852 53.029 52.037 0.233 0.000 0.662 73 A CB -0.099 18.965 19.000 0.107 0.000 0.812 73 A HN 0.692 nan 8.150 nan 0.000 0.450 74 R N -1.166 119.476 120.500 0.238 0.000 2.744 74 R HA 0.348 4.687 4.340 -0.001 0.000 0.279 74 R C 1.135 177.170 176.300 -0.441 0.000 0.977 74 R CA 0.299 56.377 56.100 -0.036 0.000 0.906 74 R CB 1.551 31.816 30.300 -0.058 0.000 1.197 74 R HN 0.291 nan 8.270 nan 0.000 0.463 75 S N 0.355 115.408 115.700 -1.078 0.000 2.399 75 S HA -0.197 4.272 4.470 -0.001 0.000 0.231 75 S C 1.349 175.668 174.600 -0.467 0.000 1.022 75 S CA 1.623 59.192 58.200 -1.051 0.000 0.983 75 S CB -0.220 62.310 63.200 -1.117 0.000 0.803 75 S HN 0.822 nan 8.310 nan 0.000 0.480 76 D N 1.455 121.654 120.400 -0.336 0.000 2.264 76 D HA -0.160 4.479 4.640 -0.001 0.000 0.208 76 D C 1.579 177.735 176.300 -0.239 0.000 0.966 76 D CA 1.011 54.876 54.000 -0.225 0.000 0.864 76 D CB -0.411 40.298 40.800 -0.153 0.000 0.933 76 D HN 0.624 nan 8.370 nan 0.000 0.499 77 E N 0.179 120.213 120.200 -0.277 0.000 2.112 77 E HA -0.066 4.283 4.350 -0.001 0.000 0.190 77 E C 2.344 178.499 176.600 -0.743 0.000 0.979 77 E CA 0.081 56.261 56.400 -0.366 0.000 0.814 77 E CB 0.094 29.678 29.700 -0.194 0.000 0.762 77 E HN 0.150 nan 8.360 nan 0.000 0.460 78 R N 1.660 121.783 120.500 -0.630 0.000 2.066 78 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 78 R C 2.202 178.316 176.300 -0.310 0.000 1.131 78 R CA 1.347 57.102 56.100 -0.575 0.000 0.955 78 R CB -0.078 30.139 30.300 -0.138 0.000 0.851 78 R HN -0.017 nan 8.270 nan 0.000 0.432 79 K N 0.475 120.733 120.400 -0.236 0.000 2.032 79 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 79 K C 2.277 178.793 176.600 -0.140 0.000 1.048 79 K CA 1.693 57.893 56.287 -0.146 0.000 0.927 79 K CB -0.190 32.229 32.500 -0.135 0.000 0.712 79 K HN 0.056 nan 8.250 nan 0.000 0.441 80 R N -0.404 119.990 120.500 -0.177 0.000 2.117 80 R HA -0.235 4.104 4.340 -0.001 0.000 0.243 80 R C 2.327 178.546 176.300 -0.134 0.000 1.143 80 R CA 2.225 58.238 56.100 -0.144 0.000 0.968 80 R CB -0.324 29.892 30.300 -0.141 0.000 0.863 80 R HN 0.462 nan 8.270 nan 0.000 0.444 81 H N -0.692 118.201 119.070 -0.294 0.000 2.363 81 H HA 0.019 4.574 4.556 -0.001 0.000 0.301 81 H C 1.624 176.863 175.328 -0.149 0.000 1.074 81 H CA 2.112 58.021 56.048 -0.232 0.000 1.354 81 H CB -0.109 29.469 29.762 -0.307 0.000 1.397 81 H HN 0.095 nan 8.280 nan 0.000 0.516 82 T N 0.789 115.293 114.554 -0.084 0.000 2.778 82 T HA -0.231 4.119 4.350 -0.001 0.000 0.269 82 T C 1.845 176.474 174.700 -0.118 0.000 1.050 82 T CA 1.666 63.763 62.100 -0.006 0.000 1.137 82 T CB -0.235 68.695 68.868 0.103 0.000 0.860 82 T HN 0.364 nan 8.240 nan 0.000 0.468 83 K N 0.920 121.228 120.400 -0.152 0.000 2.113 83 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 83 K C 2.123 178.612 176.600 -0.185 0.000 1.047 83 K CA 1.509 57.719 56.287 -0.129 0.000 0.928 83 K CB -0.350 32.077 32.500 -0.122 0.000 0.716 83 K HN 0.467 nan 8.250 nan 0.000 0.446 84 I N -0.971 119.390 120.570 -0.349 0.000 2.850 84 I HA -0.183 3.986 4.170 -0.001 0.000 0.266 84 I C 1.188 177.089 176.117 -0.359 0.000 1.257 84 I CA 1.516 62.592 61.300 -0.373 0.000 1.465 84 I CB -0.913 36.841 38.000 -0.411 0.000 1.091 84 I HN 0.142 nan 8.210 nan 0.000 0.467 85 H N 0.006 118.990 119.070 -0.144 0.000 2.547 85 H HA 0.239 4.795 4.556 -0.001 0.000 0.266 85 H C 1.563 176.861 175.328 -0.050 0.000 0.988 85 H CA 0.363 56.361 56.048 -0.083 0.000 1.147 85 H CB 0.459 30.183 29.762 -0.064 0.000 1.365 85 H HN 0.316 nan 8.280 nan 0.000 0.589 86 L N -0.564 120.671 121.223 0.020 0.000 2.298 86 L HA 0.172 4.511 4.340 -0.001 0.000 0.209 86 L C 1.179 178.049 176.870 0.001 0.000 1.084 86 L CA 0.864 55.711 54.840 0.012 0.000 0.816 86 L CB 0.194 42.248 42.059 -0.009 0.000 0.967 86 L HN 0.153 nan 8.230 nan 0.000 0.460 87 R N 0.000 120.485 120.500 -0.024 0.000 2.786 87 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 87 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 87 R CB 0.000 30.288 30.300 -0.019 0.000 0.687 87 R HN 0.000 nan 8.270 nan 0.000 0.535