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 3aqd_1_A DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR XXXTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.000 7 S C 0.000 174.697 174.600 0.161 0.000 0.000 7 S CA 0.000 58.269 58.200 0.115 0.000 0.000 7 S CB 0.000 63.254 63.200 0.089 0.000 0.000 8 D N 1.384 121.882 120.400 0.162 0.000 2.294 8 D HA 0.692 5.330 4.640 -0.003 0.000 0.250 8 D C -0.304 176.156 176.300 0.266 0.000 1.058 8 D CA -0.132 53.944 54.000 0.126 0.000 0.950 8 D CB 0.883 41.682 40.800 -0.002 0.000 1.158 8 D HN 0.234 nan 8.370 nan 0.000 0.453 9 F N -0.188 119.817 119.950 0.092 0.000 2.629 9 F HA 0.657 5.184 4.527 -0.001 0.000 0.316 9 F C -1.058 174.737 175.800 -0.009 0.000 1.081 9 F CA -1.227 56.786 58.000 0.023 0.000 0.954 9 F CB 0.776 39.769 39.000 -0.012 0.000 1.337 9 F HN 0.084 nan 8.300 nan 0.000 0.474 10 V N 0.023 120.044 119.914 0.178 0.000 2.769 10 V HA 0.853 4.971 4.120 -0.003 0.000 0.312 10 V C -1.336 174.866 176.094 0.180 0.000 1.061 10 V CA -1.011 61.337 62.300 0.079 0.000 0.931 10 V CB 1.270 33.080 31.823 -0.022 0.000 1.010 10 V HN 0.867 nan 8.190 nan 0.000 0.433 11 V N 5.510 125.502 119.914 0.131 0.000 2.398 11 V HA 0.561 4.679 4.120 -0.003 0.000 0.286 11 V C -0.142 175.968 176.094 0.028 0.000 1.026 11 V CA -0.230 62.133 62.300 0.105 0.000 0.868 11 V CB 1.261 33.162 31.823 0.130 0.000 0.982 11 V HN 0.809 nan 8.190 nan 0.000 0.443 12 I N 5.108 125.695 120.570 0.027 0.000 2.447 12 I HA 0.478 4.646 4.170 -0.003 0.000 0.287 12 I C -0.259 175.885 176.117 0.046 0.000 1.023 12 I CA -0.518 60.793 61.300 0.019 0.000 1.083 12 I CB 1.786 39.785 38.000 -0.001 0.000 1.245 12 I HN 0.479 nan 8.210 nan 0.000 0.434 13 K N 5.445 125.897 120.400 0.087 0.000 2.274 13 K HA 0.742 5.060 4.320 -0.003 0.000 0.262 13 K C -0.593 176.056 176.600 0.081 0.000 0.961 13 K CA -0.524 55.820 56.287 0.095 0.000 0.833 13 K CB 1.700 34.290 32.500 0.151 0.000 1.102 13 K HN 0.724 nan 8.250 nan 0.000 0.436 14 A N 5.204 128.051 122.820 0.046 0.000 2.362 14 A HA 0.264 4.582 4.320 -0.003 0.000 0.276 14 A C 0.539 178.141 177.584 0.030 0.000 1.153 14 A CA -0.391 51.666 52.037 0.032 0.000 0.813 14 A CB 0.074 19.083 19.000 0.015 0.000 1.081 14 A HN 0.928 nan 8.150 nan 0.000 0.507 15 L N 1.455 122.697 121.223 0.032 0.000 2.585 15 L HA 0.191 4.529 4.340 -0.003 0.000 0.226 15 L C 0.969 177.845 176.870 0.010 0.000 1.113 15 L CA 0.346 55.198 54.840 0.020 0.000 0.876 15 L CB -0.251 41.825 42.059 0.027 0.000 1.072 15 L HN 0.945 nan 8.230 nan 0.000 0.468 16 E N -2.134 118.072 120.200 0.010 0.000 2.456 16 E HA 0.302 4.651 4.350 -0.003 0.000 0.276 16 E C -1.383 175.219 176.600 0.003 0.000 0.981 16 E CA -0.986 55.417 56.400 0.005 0.000 0.814 16 E CB 1.236 30.939 29.700 0.005 0.000 1.382 16 E HN -0.217 nan 8.360 nan 0.000 0.459 17 D N -0.310 120.090 120.400 0.000 0.000 2.344 17 D HA 0.318 4.957 4.640 -0.003 0.000 0.244 17 D C 0.685 176.984 176.300 -0.003 0.000 1.134 17 D CA 1.229 55.228 54.000 -0.002 0.000 0.930 17 D CB 1.096 41.894 40.800 -0.003 0.000 1.175 17 D HN 0.829 nan 8.370 nan 0.000 0.437 18 G N 0.217 109.014 108.800 -0.006 0.000 2.246 18 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.273 18 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.273 18 G C 0.236 175.131 174.900 -0.008 0.000 1.055 18 G CA 0.078 45.174 45.100 -0.008 0.000 0.851 18 G HN 0.391 nan 8.290 nan 0.000 0.500 19 V N 0.154 120.063 119.914 -0.009 0.000 2.686 19 V HA 0.397 4.515 4.120 -0.003 0.000 0.295 19 V C 0.584 176.665 176.094 -0.020 0.000 1.055 19 V CA -0.430 61.864 62.300 -0.010 0.000 1.050 19 V CB 1.634 33.455 31.823 -0.004 0.000 0.984 19 V HN 0.429 nan 8.190 nan 0.000 0.482 20 N N 2.795 121.480 118.700 -0.024 0.000 2.443 20 N HA 0.420 5.158 4.740 -0.003 0.000 0.269 20 N C -1.057 174.426 175.510 -0.046 0.000 0.985 20 N CA -0.291 52.737 53.050 -0.036 0.000 0.921 20 N CB 1.822 40.293 38.487 -0.027 0.000 1.195 20 N HN 0.361 nan 8.380 nan 0.000 0.492 21 V N 5.276 125.153 119.914 -0.062 0.000 2.294 21 V HA 0.428 4.547 4.120 -0.003 0.000 0.272 21 V C 0.216 176.263 176.094 -0.079 0.000 1.027 21 V CA -0.567 61.694 62.300 -0.065 0.000 0.823 21 V CB 0.145 31.930 31.823 -0.063 0.000 1.030 21 V HN 0.505 nan 8.190 nan 0.000 0.457 22 I N 4.080 124.614 120.570 -0.060 0.000 2.321 22 I HA 0.550 4.719 4.170 -0.003 0.000 0.291 22 I C 0.991 177.109 176.117 0.001 0.000 0.998 22 I CA -0.171 61.106 61.300 -0.039 0.000 1.227 22 I CB 1.512 39.486 38.000 -0.042 0.000 1.368 22 I HN 0.620 nan 8.210 nan 0.000 0.466 23 G N 6.769 115.608 108.800 0.065 0.000 2.338 23 G HA2 0.602 4.561 3.960 -0.003 0.000 0.298 23 G HA3 0.602 4.561 3.960 -0.003 0.000 0.298 23 G C -0.903 174.114 174.900 0.195 0.000 1.140 23 G CA -0.313 44.867 45.100 0.134 0.000 0.860 23 G HN 0.251 nan 8.290 nan 0.000 0.470 24 L N 1.599 122.921 121.223 0.166 0.000 2.346 24 L HA 0.586 4.924 4.340 -0.003 0.000 0.274 24 L C 0.961 177.916 176.870 0.142 0.000 1.007 24 L CA -0.720 54.222 54.840 0.169 0.000 0.818 24 L CB 2.015 44.143 42.059 0.114 0.000 1.284 24 L HN 0.710 nan 8.230 nan 0.000 0.424 25 T N -0.172 114.440 114.554 0.098 0.000 2.934 25 T HA 0.658 5.006 4.350 -0.003 0.000 0.283 25 T C 0.545 175.255 174.700 0.017 0.000 1.005 25 T CA -0.914 61.194 62.100 0.014 0.000 1.041 25 T CB 1.315 70.096 68.868 -0.145 0.000 1.042 25 T HN 0.395 nan 8.240 nan 0.000 0.505 31 R N 1.005 121.586 120.500 0.136 0.000 2.502 31 R HA 0.650 4.989 4.340 -0.003 0.000 0.188 31 R C 0.122 176.690 176.300 0.448 0.000 1.063 31 R CA -0.588 55.681 56.100 0.281 0.000 1.174 31 R CB -1.006 29.354 30.300 0.100 0.000 1.531 31 R HN 0.315 nan 8.270 nan 0.000 0.525 32 F N 0.159 120.162 119.950 0.087 0.000 2.494 32 F HA 0.163 4.689 4.527 -0.003 0.000 0.369 32 F C 0.957 176.846 175.800 0.149 0.000 1.098 32 F CA -0.306 57.754 58.000 0.100 0.000 1.154 32 F CB 0.129 39.164 39.000 0.059 0.000 1.103 32 F HN 0.580 nan 8.300 nan 0.000 0.549 33 H N 1.828 121.033 119.070 0.226 0.000 4.970 33 H HA 0.164 4.718 4.556 -0.003 0.000 0.107 33 H C -0.146 175.282 175.328 0.165 0.000 1.317 33 H CA -0.034 56.115 56.048 0.168 0.000 0.821 33 H CB -0.049 29.810 29.762 0.161 0.000 1.632 33 H HN 0.498 nan 8.280 nan 0.000 0.236 34 H N 0.915 119.959 119.070 -0.042 0.000 3.145 34 H HA 0.268 4.822 4.556 -0.003 0.000 0.263 34 H C -0.505 174.813 175.328 -0.016 0.000 1.057 34 H CA 0.420 56.413 56.048 -0.093 0.000 1.477 34 H CB -0.094 29.675 29.762 0.012 0.000 1.529 34 H HN 0.283 nan 8.280 nan 0.000 0.508 35 S N 3.923 119.440 115.700 -0.303 0.000 2.617 35 S HA 0.428 4.896 4.470 -0.003 0.000 0.283 35 S C -0.532 173.800 174.600 -0.446 0.000 1.189 35 S CA -0.759 57.278 58.200 -0.272 0.000 1.036 35 S CB 1.035 64.162 63.200 -0.121 0.000 1.014 35 S HN 0.764 nan 8.310 nan 0.000 0.522 36 E N 0.934 120.965 120.200 -0.282 0.000 2.317 36 E HA 0.483 4.831 4.350 -0.003 0.000 0.270 36 E C -0.627 175.903 176.600 -0.117 0.000 0.899 36 E CA -0.324 55.940 56.400 -0.226 0.000 0.814 36 E CB 1.108 30.674 29.700 -0.223 0.000 1.296 36 E HN 0.760 nan 8.360 nan 0.000 0.404 37 K N 3.733 124.082 120.400 -0.085 0.000 2.218 37 K HA 0.622 4.941 4.320 -0.003 0.000 0.276 37 K C -0.615 175.962 176.600 -0.039 0.000 1.022 37 K CA -0.220 56.036 56.287 -0.052 0.000 0.946 37 K CB 0.649 33.125 32.500 -0.040 0.000 1.000 37 K HN 0.516 nan 8.250 nan 0.000 0.468 38 L N 2.198 123.405 121.223 -0.028 0.000 2.386 38 L HA 0.436 4.774 4.340 -0.003 0.000 0.271 38 L C -1.176 175.687 176.870 -0.011 0.000 0.993 38 L CA -1.080 53.749 54.840 -0.018 0.000 0.819 38 L CB 2.496 44.547 42.059 -0.014 0.000 1.294 38 L HN 0.814 nan 8.230 nan 0.000 0.414 39 D N 1.912 122.307 120.400 -0.008 0.000 2.228 39 D HA 0.182 4.820 4.640 -0.003 0.000 0.247 39 D C -0.211 176.088 176.300 -0.001 0.000 0.995 39 D CA -0.512 53.485 54.000 -0.005 0.000 0.903 39 D CB 1.882 42.678 40.800 -0.006 0.000 1.205 39 D HN 0.235 nan 8.370 nan 0.000 0.459 40 K N 0.417 120.817 120.400 -0.000 0.000 2.441 40 K HA 0.055 4.373 4.320 -0.003 0.000 0.273 40 K C 0.887 177.487 176.600 0.001 0.000 1.090 40 K CA 1.140 57.428 56.287 0.001 0.000 1.158 40 K CB -0.395 32.105 32.500 -0.001 0.000 0.847 40 K HN 0.676 nan 8.250 nan 0.000 0.483 41 G N 2.917 111.720 108.800 0.005 0.000 2.194 41 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.236 41 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.236 41 G C -0.145 174.759 174.900 0.008 0.000 0.987 41 G CA 0.117 45.219 45.100 0.005 0.000 0.635 41 G HN 0.661 nan 8.290 nan 0.000 0.520 42 E N -0.265 119.939 120.200 0.007 0.000 2.373 42 E HA 0.525 4.874 4.350 -0.003 0.000 0.263 42 E C -0.226 176.381 176.600 0.012 0.000 1.073 42 E CA -0.282 56.121 56.400 0.005 0.000 0.894 42 E CB 1.863 31.562 29.700 -0.001 0.000 1.008 42 E HN 0.117 nan 8.360 nan 0.000 0.420 43 V N 3.623 123.543 119.914 0.010 0.000 2.487 43 V HA 0.288 4.407 4.120 -0.003 0.000 0.298 43 V C -0.925 175.170 176.094 0.002 0.000 1.028 43 V CA -0.775 61.535 62.300 0.016 0.000 0.860 43 V CB 1.578 33.414 31.823 0.022 0.000 0.991 43 V HN 0.423 nan 8.190 nan 0.000 0.427 44 L N 6.458 127.682 121.223 0.002 0.000 2.322 44 L HA 0.642 4.980 4.340 -0.003 0.000 0.281 44 L C -0.603 176.262 176.870 -0.009 0.000 1.014 44 L CA -0.141 54.692 54.840 -0.011 0.000 0.815 44 L CB 1.562 43.611 42.059 -0.016 0.000 1.247 44 L HN 0.459 nan 8.230 nan 0.000 0.421 45 I N 5.163 125.713 120.570 -0.033 0.000 2.337 45 I HA 0.493 4.661 4.170 -0.003 0.000 0.285 45 I C 0.116 176.204 176.117 -0.048 0.000 1.041 45 I CA -0.538 60.734 61.300 -0.046 0.000 1.199 45 I CB 0.657 38.561 38.000 -0.159 0.000 1.370 45 I HN 0.678 nan 8.210 nan 0.000 0.470 46 A N 6.519 129.331 122.820 -0.013 0.000 2.276 46 A HA 0.553 4.872 4.320 -0.003 0.000 0.316 46 A C -0.136 177.417 177.584 -0.051 0.000 1.229 46 A CA -0.503 51.496 52.037 -0.063 0.000 0.851 46 A CB 1.258 20.186 19.000 -0.121 0.000 1.165 46 A HN 0.758 nan 8.150 nan 0.000 0.513 47 Q N 1.597 121.366 119.800 -0.051 0.000 2.266 47 Q HA 0.552 4.891 4.340 -0.003 0.000 0.261 47 Q C -1.527 174.426 176.000 -0.079 0.000 0.985 47 Q CA -0.608 55.206 55.803 0.019 0.000 0.873 47 Q CB 0.977 29.760 28.738 0.075 0.000 1.306 47 Q HN 0.619 nan 8.270 nan 0.000 0.447 48 F N 1.815 121.812 119.950 0.079 0.000 2.467 48 F HA 0.128 4.653 4.527 -0.003 0.000 0.362 48 F C 1.153 176.990 175.800 0.062 0.000 1.090 48 F CA 0.135 58.171 58.000 0.061 0.000 1.202 48 F CB 1.031 40.056 39.000 0.041 0.000 1.113 48 F HN 0.483 nan 8.300 nan 0.000 0.541 49 T N -0.614 114.082 114.554 0.238 0.000 2.880 49 T HA 0.268 4.616 4.350 -0.003 0.000 0.279 49 T C 1.140 175.960 174.700 0.200 0.000 0.990 49 T CA -0.228 61.986 62.100 0.189 0.000 0.938 49 T CB 1.133 70.093 68.868 0.153 0.000 1.206 49 T HN 0.702 nan 8.240 nan 0.000 0.573 50 E N -0.119 120.186 120.200 0.174 0.000 2.072 50 E HA -0.196 4.152 4.350 -0.003 0.000 0.190 50 E C 1.773 178.421 176.600 0.080 0.000 0.982 50 E CA 1.204 57.663 56.400 0.100 0.000 0.803 50 E CB -0.777 28.949 29.700 0.043 0.000 0.755 50 E HN 0.810 nan 8.360 nan 0.000 0.453 51 H N 0.571 119.665 119.070 0.039 0.000 2.426 51 H HA -0.002 4.552 4.556 -0.003 0.000 0.298 51 H C 0.187 175.544 175.328 0.048 0.000 1.107 51 H CA 1.659 57.721 56.048 0.023 0.000 1.298 51 H CB -0.031 29.741 29.762 0.017 0.000 1.377 51 H HN 0.063 nan 8.280 nan 0.000 0.519 52 T N -0.102 114.587 114.554 0.224 0.000 2.893 52 T HA 0.162 4.511 4.350 -0.003 0.000 0.324 52 T C 0.988 175.860 174.700 0.287 0.000 1.082 52 T CA -0.023 62.213 62.100 0.226 0.000 0.983 52 T CB 1.134 70.122 68.868 0.199 0.000 1.005 52 T HN 0.388 nan 8.240 nan 0.000 0.475 53 S N 2.438 118.259 115.700 0.202 0.000 2.377 53 S HA 0.375 4.843 4.470 -0.003 0.000 0.223 53 S C 0.998 175.734 174.600 0.227 0.000 1.030 53 S CA -0.009 58.283 58.200 0.153 0.000 0.970 53 S CB 0.170 63.414 63.200 0.072 0.000 0.830 53 S HN 0.749 nan 8.310 nan 0.000 0.473 54 A N 0.325 123.295 122.820 0.251 0.000 2.454 54 A HA 0.818 5.136 4.320 -0.003 0.000 0.302 54 A C -1.138 176.576 177.584 0.216 0.000 1.079 54 A CA -0.894 51.302 52.037 0.265 0.000 0.731 54 A CB 1.128 20.200 19.000 0.120 0.000 1.299 54 A HN 0.396 nan 8.150 nan 0.000 0.413 55 I N 1.227 121.903 120.570 0.177 0.000 2.447 55 I HA 0.374 4.542 4.170 -0.003 0.000 0.287 55 I C -0.163 175.957 176.117 0.006 0.000 1.023 55 I CA -0.376 60.944 61.300 0.033 0.000 1.083 55 I CB 2.055 40.000 38.000 -0.092 0.000 1.245 55 I HN 0.644 nan 8.210 nan 0.000 0.434 56 K N 5.756 126.133 120.400 -0.039 0.000 2.182 56 K HA 0.707 5.025 4.320 -0.003 0.000 0.262 56 K C -1.442 175.124 176.600 -0.058 0.000 0.957 56 K CA -0.544 55.703 56.287 -0.067 0.000 0.842 56 K CB 1.948 34.364 32.500 -0.141 0.000 1.099 56 K HN 0.381 nan 8.250 nan 0.000 0.438 57 V N 5.142 125.029 119.914 -0.045 0.000 2.378 57 V HA 0.411 4.530 4.120 -0.003 0.000 0.288 57 V C -0.299 175.776 176.094 -0.031 0.000 1.016 57 V CA -0.812 61.467 62.300 -0.036 0.000 0.840 57 V CB 1.296 33.104 31.823 -0.025 0.000 0.994 57 V HN 0.728 nan 8.190 nan 0.000 0.431 58 R N 3.277 123.759 120.500 -0.029 0.000 2.295 58 R HA 0.740 5.078 4.340 -0.003 0.000 0.324 58 R C 0.325 176.619 176.300 -0.010 0.000 0.968 58 R CA 0.014 56.102 56.100 -0.019 0.000 0.837 58 R CB 1.827 32.116 30.300 -0.019 0.000 1.133 58 R HN 1.068 nan 8.270 nan 0.000 0.450 59 G N 2.038 110.836 108.800 -0.003 0.000 2.381 59 G HA2 -0.149 3.810 3.960 -0.003 0.000 0.672 59 G HA3 -0.149 3.810 3.960 -0.003 0.000 0.672 59 G C -1.525 173.381 174.900 0.010 0.000 1.324 59 G CA -1.071 44.031 45.100 0.003 0.000 0.975 59 G HN 0.374 nan 8.290 nan 0.000 0.593 60 K N 0.342 120.750 120.400 0.014 0.000 2.310 60 K HA 0.703 5.022 4.320 -0.003 0.000 0.290 60 K C 0.337 176.958 176.600 0.036 0.000 1.077 60 K CA 0.914 57.215 56.287 0.024 0.000 0.922 60 K CB 0.476 32.988 32.500 0.020 0.000 1.057 60 K HN 1.431 nan 8.250 nan 0.000 0.479 61 A N 3.627 126.478 122.820 0.052 0.000 2.587 61 A HA 0.469 4.787 4.320 -0.003 0.000 0.293 61 A C -2.084 175.582 177.584 0.137 0.000 1.087 61 A CA -0.706 51.377 52.037 0.076 0.000 0.692 61 A CB 0.771 19.798 19.000 0.045 0.000 1.291 61 A HN 0.595 nan 8.150 nan 0.000 0.407 62 Y N 1.113 121.415 120.300 0.004 0.000 2.331 62 Y HA 0.726 5.274 4.550 -0.003 0.000 0.338 62 Y C -0.778 175.128 175.900 0.011 0.000 0.992 62 Y CA -0.879 57.226 58.100 0.007 0.000 1.121 62 Y CB 0.920 39.385 38.460 0.008 0.000 1.184 62 Y HN 0.518 nan 8.280 nan 0.000 0.469 63 I N 6.194 126.564 120.570 -0.334 0.000 2.465 63 I HA 0.360 4.528 4.170 -0.003 0.000 0.291 63 I C -1.019 174.872 176.117 -0.377 0.000 1.014 63 I CA -0.791 60.356 61.300 -0.255 0.000 1.093 63 I CB 2.000 39.924 38.000 -0.126 0.000 1.267 63 I HN 0.492 nan 8.210 nan 0.000 0.431 64 Q N 4.839 124.490 119.800 -0.249 0.000 2.333 64 Q HA 0.597 4.935 4.340 -0.003 0.000 0.267 64 Q C -0.594 175.325 176.000 -0.135 0.000 1.012 64 Q CA -0.783 54.900 55.803 -0.199 0.000 0.824 64 Q CB 2.676 31.342 28.738 -0.119 0.000 1.290 64 Q HN 0.768 nan 8.270 nan 0.000 0.449 65 T N -2.241 112.223 114.554 -0.150 0.000 2.864 65 T HA 0.358 4.706 4.350 -0.003 0.000 0.289 65 T C 0.657 175.214 174.700 -0.239 0.000 1.082 65 T CA -0.976 61.001 62.100 -0.205 0.000 1.009 65 T CB 1.631 70.389 68.868 -0.182 0.000 1.234 65 T HN 0.690 nan 8.240 nan 0.000 0.526 66 R N -0.379 119.906 120.500 -0.359 0.000 2.185 66 R HA -0.186 4.152 4.340 -0.003 0.000 0.247 66 R C 1.088 177.296 176.300 -0.153 0.000 1.159 66 R CA 1.747 57.662 56.100 -0.308 0.000 0.988 66 R CB -0.450 29.619 30.300 -0.385 0.000 0.871 66 R HN 0.686 nan 8.270 nan 0.000 0.458 67 H N -1.124 117.900 119.070 -0.076 0.000 2.526 67 H HA 0.336 4.891 4.556 -0.001 0.000 0.274 67 H C 0.936 176.233 175.328 -0.053 0.000 0.999 67 H CA 0.665 56.679 56.048 -0.056 0.000 1.157 67 H CB 0.475 30.209 29.762 -0.048 0.000 1.407 67 H HN 0.487 nan 8.280 nan 0.000 0.568 68 G N 0.099 108.914 108.800 0.024 0.000 2.396 68 G HA2 -0.124 3.835 3.960 -0.003 0.000 0.254 68 G HA3 -0.124 3.835 3.960 -0.003 0.000 0.254 68 G C -0.587 174.278 174.900 -0.060 0.000 1.248 68 G CA -0.428 44.668 45.100 -0.007 0.000 1.033 68 G HN 0.453 nan 8.290 nan 0.000 0.502 69 V N -1.154 118.716 119.914 -0.074 0.000 2.837 69 V HA 0.941 5.059 4.120 -0.003 0.000 0.310 69 V C 0.310 176.331 176.094 -0.122 0.000 1.059 69 V CA -0.251 61.941 62.300 -0.180 0.000 1.004 69 V CB 1.549 33.219 31.823 -0.254 0.000 1.045 69 V HN 1.765 nan 8.190 nan 0.000 0.465 70 I N 1.349 121.811 120.570 -0.181 0.000 2.908 70 I HA 0.541 4.710 4.170 -0.003 0.000 0.300 70 I C -1.123 174.952 176.117 -0.070 0.000 1.385 70 I CA -0.444 60.809 61.300 -0.078 0.000 1.004 70 I CB 2.258 40.231 38.000 -0.045 0.000 1.309 70 I HN 1.023 nan 8.210 nan 0.000 0.449 71 E N 4.057 124.268 120.200 0.018 0.000 2.176 71 E HA 0.473 4.821 4.350 -0.003 0.000 0.267 71 E C -1.175 175.448 176.600 0.038 0.000 0.893 71 E CA -0.649 55.793 56.400 0.070 0.000 0.761 71 E CB 1.412 31.181 29.700 0.116 0.000 1.133 71 E HN 0.552 nan 8.360 nan 0.000 0.409 72 S N 3.502 119.223 115.700 0.034 0.000 2.499 72 S HA 0.268 4.736 4.470 -0.003 0.000 0.279 72 S C -0.026 174.589 174.600 0.026 0.000 1.219 72 S CA -0.726 57.486 58.200 0.020 0.000 1.062 72 S CB 1.111 64.317 63.200 0.010 0.000 0.978 72 S HN 0.586 nan 8.310 nan 0.000 0.489 73 E N 2.483 122.695 120.200 0.019 0.000 3.105 73 E HA 0.290 4.638 4.350 -0.003 0.000 0.219 73 E C 0.613 177.220 176.600 0.012 0.000 1.064 73 E CA -0.636 55.775 56.400 0.018 0.000 1.342 73 E CB 0.532 30.243 29.700 0.018 0.000 1.295 73 E HN 0.755 nan 8.360 nan 0.000 0.438 74 G N 1.648 110.453 108.800 0.008 0.000 2.537 74 G HA2 0.227 4.185 3.960 -0.003 0.000 0.297 74 G HA3 0.227 4.185 3.960 -0.003 0.000 0.297 74 G C 0.171 175.075 174.900 0.006 0.000 1.310 74 G CA -0.634 44.469 45.100 0.005 0.000 1.027 74 G HN 0.196 nan 8.290 nan 0.000 0.505 75 K N 0.000 120.403 120.400 0.006 0.000 2.780 75 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 75 K CA 0.000 56.291 56.287 0.008 0.000 0.838 75 K CB 0.000 32.506 32.500 0.011 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543