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 1a15_1_A DATA FIRST_RESID 1 DATA SEQUENCE KPVSLSYRcP cRFFESHVAR ANVKHLKILN TPAcALQIVA RLKNNNRQVc DATA SEQUENCE IDPKLKWIQE YLEKALN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.571 176.600 -0.048 0.000 0.988 1 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 1 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 2 P HA 0.402 nan 4.420 nan 0.000 0.281 2 P C 0.089 177.306 177.300 -0.138 0.000 1.249 2 P CA -0.579 62.474 63.100 -0.080 0.000 0.810 2 P CB 1.531 33.191 31.700 -0.065 0.000 1.008 3 V N -0.484 119.329 119.914 -0.168 0.000 3.502 3 V HA 0.115 4.235 4.120 0.000 0.000 0.288 3 V C 1.074 176.947 176.094 -0.369 0.000 1.461 3 V CA 0.342 62.450 62.300 -0.321 0.000 1.029 3 V CB 0.260 31.928 31.823 -0.258 0.000 0.843 3 V HN 0.660 nan 8.190 nan 0.000 0.438 4 S N 0.945 116.557 115.700 -0.146 0.000 2.584 4 S HA 0.554 5.025 4.470 0.000 0.000 0.273 4 S C 0.657 175.219 174.600 -0.064 0.000 1.311 4 S CA -0.230 57.920 58.200 -0.083 0.000 1.034 4 S CB 0.703 63.872 63.200 -0.051 0.000 0.939 4 S HN 0.827 nan 8.310 nan 0.000 0.513 5 L N 3.020 124.227 121.223 -0.027 0.000 3.781 5 L HA -0.208 4.132 4.340 0.000 0.000 0.426 5 L C 1.073 177.942 176.870 -0.001 0.000 1.197 5 L CA 1.419 56.256 54.840 -0.005 0.000 0.907 5 L CB -2.955 39.100 42.059 -0.007 0.000 1.812 5 L HN 0.909 nan 8.230 nan 0.000 0.956 6 S N -3.970 111.729 115.700 -0.000 0.000 2.658 6 S HA 0.161 4.631 4.470 0.000 0.000 0.277 6 S C 0.292 175.033 174.600 0.235 0.000 1.078 6 S CA -0.313 57.906 58.200 0.031 0.000 1.124 6 S CB 0.446 63.587 63.200 -0.099 0.000 1.016 6 S HN 0.171 nan 8.310 nan 0.000 0.543 7 Y N 3.987 124.287 120.300 0.001 0.000 2.958 7 Y HA 0.685 5.235 4.550 -0.000 0.000 0.336 7 Y C 1.042 176.942 175.900 -0.001 0.000 1.160 7 Y CA -1.631 56.469 58.100 0.001 0.000 1.292 7 Y CB -0.529 37.931 38.460 0.001 0.000 1.306 7 Y HN 0.507 nan 8.280 nan 0.000 0.547 8 R N 0.231 120.804 120.500 0.122 0.000 2.756 8 R HA 0.214 4.554 4.340 0.000 0.000 0.264 8 R C 0.259 176.576 176.300 0.028 0.000 1.026 8 R CA -0.211 55.923 56.100 0.056 0.000 1.121 8 R CB -0.803 29.519 30.300 0.036 0.000 0.999 8 R HN 0.710 nan 8.270 nan 0.000 0.449 9 c N 3.002 121.609 118.600 0.012 0.000 2.676 9 c HA 0.179 4.750 4.570 0.000 0.000 0.416 9 c C -0.557 173.522 174.090 -0.018 0.000 1.299 9 c CA -0.394 55.936 56.329 0.001 0.000 2.048 9 c CB 1.014 43.526 42.510 0.003 0.000 2.713 9 c HN 0.874 nan 8.230 nan 0.000 0.624 10 P HA -0.069 nan 4.420 nan 0.000 0.216 10 P C -0.076 177.188 177.300 -0.060 0.000 1.150 10 P CA 1.231 64.315 63.100 -0.027 0.000 0.843 10 P CB 0.080 31.775 31.700 -0.009 0.000 0.787 11 c N -1.549 117.003 118.600 -0.081 0.000 2.498 11 c HA 0.472 5.042 4.570 0.000 0.000 0.316 11 c C 1.419 175.311 174.090 -0.329 0.000 1.209 11 c CA -0.456 55.723 56.329 -0.250 0.000 1.518 11 c CB 1.937 44.298 42.510 -0.249 0.000 2.147 11 c HN 0.175 nan 8.230 nan 0.000 0.483 12 R N 0.102 120.280 120.500 -0.537 0.000 2.492 12 R HA 0.355 4.695 4.340 0.000 0.000 0.219 12 R C -0.777 174.866 176.300 -1.095 0.000 0.886 12 R CA 0.373 56.100 56.100 -0.622 0.000 1.003 12 R CB 0.553 30.546 30.300 -0.511 0.000 1.345 12 R HN 0.638 nan 8.270 nan 0.000 0.631 13 F N -0.454 119.098 119.950 -0.664 0.000 2.577 13 F HA 0.505 5.033 4.527 0.000 0.000 0.318 13 F C -0.543 174.725 175.800 -0.886 0.000 1.065 13 F CA -0.935 56.763 58.000 -0.504 0.000 0.929 13 F CB 1.513 40.391 39.000 -0.202 0.000 1.237 13 F HN -0.268 nan 8.300 nan 0.000 0.468 14 F N 0.054 120.096 119.950 0.153 0.000 2.620 14 F HA 0.594 5.121 4.527 0.000 0.000 0.320 14 F C -0.559 175.278 175.800 0.061 0.000 1.069 14 F CA -1.112 56.928 58.000 0.067 0.000 0.953 14 F CB 1.797 40.799 39.000 0.003 0.000 1.322 14 F HN 0.260 nan 8.300 nan 0.000 0.479 15 E N -0.331 119.995 120.200 0.210 0.000 2.187 15 E HA 0.449 4.799 4.350 0.000 0.000 0.268 15 E C -0.264 176.375 176.600 0.065 0.000 0.896 15 E CA -0.449 56.028 56.400 0.128 0.000 0.766 15 E CB 1.752 31.520 29.700 0.113 0.000 1.142 15 E HN 0.501 nan 8.360 nan 0.000 0.408 16 S N 2.686 118.358 115.700 -0.046 0.000 2.539 16 S HA 0.168 4.638 4.470 0.000 0.000 0.221 16 S C -0.210 174.224 174.600 -0.276 0.000 0.987 16 S CA -0.170 57.913 58.200 -0.195 0.000 0.929 16 S CB -0.255 62.762 63.200 -0.305 0.000 0.832 16 S HN 0.553 nan 8.310 nan 0.000 0.492 17 H N 0.788 119.929 119.070 0.118 0.000 2.725 17 H HA 0.701 5.257 4.556 0.000 0.000 0.283 17 H C -1.328 174.081 175.328 0.134 0.000 1.110 17 H CA -0.506 55.615 56.048 0.122 0.000 1.289 17 H CB 1.274 31.082 29.762 0.077 0.000 1.400 17 H HN 0.092 nan 8.280 nan 0.000 0.493 18 V N 1.891 121.981 119.914 0.293 0.000 2.711 18 V HA 0.526 4.646 4.120 0.000 0.000 0.304 18 V C -0.237 175.906 176.094 0.082 0.000 1.097 18 V CA -1.001 61.437 62.300 0.230 0.000 0.906 18 V CB 1.892 33.913 31.823 0.330 0.000 1.015 18 V HN 0.816 nan 8.190 nan 0.000 0.427 19 A N 3.948 126.714 122.820 -0.090 0.000 2.328 19 A HA 0.502 4.822 4.320 0.000 0.000 0.284 19 A C 1.233 178.525 177.584 -0.487 0.000 1.160 19 A CA -0.283 51.578 52.037 -0.293 0.000 0.818 19 A CB 0.368 19.272 19.000 -0.160 0.000 1.087 19 A HN 0.940 nan 8.150 nan 0.000 0.504 20 R N 2.243 122.217 120.500 -0.877 0.000 2.139 20 R HA -0.213 4.127 4.340 0.000 0.000 0.243 20 R C 1.808 177.923 176.300 -0.308 0.000 1.145 20 R CA 1.839 57.445 56.100 -0.824 0.000 0.976 20 R CB -0.230 29.631 30.300 -0.732 0.000 0.866 20 R HN 0.830 nan 8.270 nan 0.000 0.449 21 A N 0.482 123.165 122.820 -0.228 0.000 2.121 21 A HA -0.135 4.185 4.320 0.000 0.000 0.218 21 A C 1.601 179.136 177.584 -0.081 0.000 1.154 21 A CA 1.398 53.366 52.037 -0.115 0.000 0.679 21 A CB -0.330 18.613 19.000 -0.096 0.000 0.795 21 A HN 0.393 nan 8.150 nan 0.000 0.458 22 N N -0.544 118.096 118.700 -0.101 0.000 2.251 22 N HA 0.137 4.877 4.740 0.000 0.000 0.217 22 N C -0.858 174.625 175.510 -0.044 0.000 1.124 22 N CA 0.116 53.131 53.050 -0.059 0.000 0.843 22 N CB 0.268 38.725 38.487 -0.051 0.000 1.024 22 N HN 0.051 nan 8.380 nan 0.000 0.501 23 V N 1.308 121.196 119.914 -0.042 0.000 2.384 23 V HA 0.267 4.387 4.120 0.000 0.000 0.287 23 V C 0.989 177.107 176.094 0.039 0.000 1.020 23 V CA -0.606 61.694 62.300 0.000 0.000 0.850 23 V CB 1.766 33.614 31.823 0.041 0.000 0.987 23 V HN 0.118 nan 8.190 nan 0.000 0.436 24 K N 2.661 123.055 120.400 -0.010 0.000 2.137 24 K HA 0.128 4.448 4.320 0.000 0.000 0.202 24 K C 0.229 176.925 176.600 0.161 0.000 1.052 24 K CA 0.881 57.194 56.287 0.043 0.000 0.961 24 K CB 0.175 32.680 32.500 0.007 0.000 0.741 24 K HN 1.001 nan 8.250 nan 0.000 0.452 25 H N -2.800 116.352 119.070 0.136 0.000 2.987 25 H HA 0.382 4.938 4.556 0.000 0.000 0.316 25 H C -1.516 173.890 175.328 0.130 0.000 1.380 25 H CA -0.956 55.195 56.048 0.172 0.000 1.160 25 H CB 0.532 30.368 29.762 0.122 0.000 1.865 25 H HN -0.190 nan 8.280 nan 0.000 0.521 26 L N 1.832 123.259 121.223 0.339 0.000 2.305 26 L HA 0.430 4.770 4.340 0.000 0.000 0.284 26 L C -0.184 176.833 176.870 0.245 0.000 1.013 26 L CA -0.807 54.139 54.840 0.176 0.000 0.819 26 L CB 1.652 43.719 42.059 0.013 0.000 1.227 26 L HN 0.626 nan 8.230 nan 0.000 0.417 27 K N 4.777 125.309 120.400 0.219 0.000 2.262 27 K HA 0.415 4.735 4.320 0.000 0.000 0.282 27 K C -0.747 175.903 176.600 0.083 0.000 1.066 27 K CA -0.513 55.870 56.287 0.160 0.000 0.901 27 K CB 0.646 33.245 32.500 0.164 0.000 1.089 27 K HN 0.419 nan 8.250 nan 0.000 0.476 28 I N 6.764 127.371 120.570 0.061 0.000 2.312 28 I HA 0.257 4.427 4.170 0.000 0.000 0.290 28 I C -0.537 175.596 176.117 0.028 0.000 1.008 28 I CA -0.799 60.523 61.300 0.036 0.000 1.226 28 I CB 0.730 38.749 38.000 0.031 0.000 1.371 28 I HN 0.531 nan 8.210 nan 0.000 0.468 29 L N 6.471 127.708 121.223 0.025 0.000 2.334 29 L HA 0.543 4.884 4.340 0.000 0.000 0.276 29 L C 0.103 176.982 176.870 0.014 0.000 1.014 29 L CA -0.253 54.598 54.840 0.018 0.000 0.815 29 L CB 1.396 43.466 42.059 0.019 0.000 1.268 29 L HN 0.466 nan 8.230 nan 0.000 0.428 30 N N 0.976 119.682 118.700 0.009 0.000 2.594 30 N HA 0.376 5.117 4.740 0.000 0.000 0.280 30 N C -1.295 174.218 175.510 0.005 0.000 1.156 30 N CA -0.311 52.743 53.050 0.006 0.000 0.831 30 N CB 1.420 39.908 38.487 0.002 0.000 1.379 30 N HN 0.745 nan 8.380 nan 0.000 0.536 31 T N 0.491 115.049 114.554 0.007 0.000 2.924 31 T HA 0.577 4.927 4.350 0.000 0.000 0.291 31 T C -1.969 172.735 174.700 0.008 0.000 1.045 31 T CA -1.708 60.397 62.100 0.008 0.000 1.015 31 T CB 2.155 71.029 68.868 0.011 0.000 1.103 31 T HN -0.004 nan 8.240 nan 0.000 0.496 32 P HA -0.030 nan 4.420 nan 0.000 0.215 32 P C 1.636 178.941 177.300 0.007 0.000 1.157 32 P CA 1.589 64.692 63.100 0.006 0.000 0.874 32 P CB -0.222 31.482 31.700 0.008 0.000 0.790 33 A N -1.685 121.142 122.820 0.013 0.000 2.014 33 A HA -0.120 4.201 4.320 0.000 0.000 0.218 33 A C 1.948 179.541 177.584 0.014 0.000 1.163 33 A CA 1.498 53.544 52.037 0.015 0.000 0.652 33 A CB -1.275 17.740 19.000 0.024 0.000 0.808 33 A HN 0.280 nan 8.150 nan 0.000 0.449 34 c N -2.475 116.134 118.600 0.016 0.000 3.228 34 c HA 0.642 5.212 4.570 0.000 0.000 0.290 34 c C 1.381 175.483 174.090 0.020 0.000 1.301 34 c CA -0.400 55.942 56.329 0.021 0.000 1.703 34 c CB -1.332 41.193 42.510 0.025 0.000 2.141 34 c HN 1.147 nan 8.230 nan 0.000 0.656 35 A N 1.005 123.830 122.820 0.008 0.000 6.366 35 A HA -0.148 4.172 4.320 0.000 0.000 0.248 35 A C -0.188 177.397 177.584 0.002 0.000 2.181 35 A CA 0.153 52.189 52.037 -0.002 0.000 0.702 35 A CB -1.404 17.587 19.000 -0.014 0.000 1.003 35 A HN 0.551 nan 8.150 nan 0.000 0.367 36 L N 0.883 122.098 121.223 -0.013 0.000 2.410 36 L HA 0.438 4.779 4.340 0.000 0.000 0.273 36 L C 0.302 177.173 176.870 0.002 0.000 1.144 36 L CA 1.002 55.834 54.840 -0.013 0.000 0.863 36 L CB 0.162 42.201 42.059 -0.034 0.000 1.140 36 L HN 0.742 nan 8.230 nan 0.000 0.463 37 Q N 5.686 125.504 119.800 0.030 0.000 2.315 37 Q HA 0.556 4.896 4.340 0.000 0.000 0.273 37 Q C -1.280 174.756 176.000 0.059 0.000 1.053 37 Q CA -0.629 55.225 55.803 0.085 0.000 0.817 37 Q CB 3.055 31.867 28.738 0.124 0.000 1.326 37 Q HN 0.591 nan 8.270 nan 0.000 0.423 38 I N 1.886 122.499 120.570 0.072 0.000 2.406 38 I HA 0.443 4.613 4.170 0.000 0.000 0.290 38 I C -0.712 175.435 176.117 0.050 0.000 0.999 38 I CA -1.073 60.246 61.300 0.031 0.000 1.124 38 I CB 1.905 39.883 38.000 -0.038 0.000 1.289 38 I HN 0.235 nan 8.210 nan 0.000 0.441 39 V N 5.580 125.520 119.914 0.043 0.000 2.350 39 V HA 0.539 4.659 4.120 0.000 0.000 0.285 39 V C 0.371 176.484 176.094 0.030 0.000 1.014 39 V CA -0.617 61.706 62.300 0.038 0.000 0.831 39 V CB 1.453 33.300 31.823 0.040 0.000 1.000 39 V HN 0.827 nan 8.190 nan 0.000 0.433 40 A N 4.578 127.404 122.820 0.009 0.000 2.328 40 A HA 0.740 5.060 4.320 0.000 0.000 0.284 40 A C 0.111 177.638 177.584 -0.095 0.000 1.160 40 A CA -0.448 51.573 52.037 -0.025 0.000 0.818 40 A CB 0.409 19.426 19.000 0.029 0.000 1.087 40 A HN 0.822 nan 8.150 nan 0.000 0.504 41 R N 2.968 123.300 120.500 -0.280 0.000 2.202 41 R HA 0.475 4.815 4.340 0.000 0.000 0.334 41 R C -0.944 175.234 176.300 -0.204 0.000 1.036 41 R CA -0.134 55.772 56.100 -0.324 0.000 0.878 41 R CB -0.315 29.531 30.300 -0.757 0.000 1.067 41 R HN 0.656 nan 8.270 nan 0.000 0.457 42 L N 4.921 126.086 121.223 -0.096 0.000 2.397 42 L HA 0.253 4.594 4.340 0.000 0.000 0.271 42 L C 1.512 178.357 176.870 -0.043 0.000 1.148 42 L CA -0.233 54.575 54.840 -0.052 0.000 0.825 42 L CB 1.066 43.111 42.059 -0.023 0.000 1.117 42 L HN 0.742 nan 8.230 nan 0.000 0.456 43 K N 2.046 122.428 120.400 -0.030 0.000 2.116 43 K HA -0.114 4.206 4.320 0.000 0.000 0.203 43 K C 1.754 178.347 176.600 -0.012 0.000 1.052 43 K CA 1.083 57.359 56.287 -0.017 0.000 0.952 43 K CB 0.100 32.592 32.500 -0.013 0.000 0.729 43 K HN 0.807 nan 8.250 nan 0.000 0.446 44 N N 1.065 119.757 118.700 -0.014 0.000 2.270 44 N HA -0.196 4.544 4.740 0.000 0.000 0.181 44 N C 0.635 176.141 175.510 -0.008 0.000 1.016 44 N CA 1.743 54.787 53.050 -0.010 0.000 0.870 44 N CB -0.411 38.069 38.487 -0.011 0.000 0.979 44 N HN 0.558 nan 8.380 nan 0.000 0.431 45 N N -1.633 117.062 118.700 -0.008 0.000 2.118 45 N HA 0.018 4.759 4.740 0.000 0.000 0.226 45 N C -0.088 175.418 175.510 -0.006 0.000 1.305 45 N CA -0.262 52.785 53.050 -0.006 0.000 0.890 45 N CB 0.013 38.496 38.487 -0.005 0.000 1.118 45 N HN 0.101 nan 8.380 nan 0.000 0.511 46 N N 0.958 119.652 118.700 -0.009 0.000 2.713 46 N HA -0.176 4.564 4.740 0.000 0.000 0.251 46 N C -0.855 174.649 175.510 -0.010 0.000 1.117 46 N CA 0.374 53.419 53.050 -0.009 0.000 0.770 46 N CB -0.302 38.188 38.487 0.004 0.000 1.137 46 N HN 0.418 nan 8.380 nan 0.000 0.566 47 R N 0.656 121.149 120.500 -0.013 0.000 2.543 47 R HA 0.277 4.617 4.340 0.000 0.000 0.268 47 R C -0.061 176.228 176.300 -0.018 0.000 1.067 47 R CA -0.149 55.945 56.100 -0.010 0.000 1.142 47 R CB 0.536 30.832 30.300 -0.007 0.000 1.110 47 R HN 0.276 nan 8.270 nan 0.000 0.549 48 Q N 1.152 120.946 119.800 -0.009 0.000 2.307 48 Q HA 0.379 4.719 4.340 0.000 0.000 0.262 48 Q C -0.718 175.279 176.000 -0.005 0.000 0.961 48 Q CA -0.718 55.079 55.803 -0.009 0.000 0.882 48 Q CB 2.217 30.958 28.738 0.005 0.000 1.264 48 Q HN 0.411 nan 8.270 nan 0.000 0.446 49 V N -0.915 118.998 119.914 -0.001 0.000 2.588 49 V HA 0.508 4.628 4.120 0.000 0.000 0.304 49 V C -0.251 175.853 176.094 0.016 0.000 1.042 49 V CA -1.025 61.280 62.300 0.009 0.000 0.877 49 V CB 1.277 33.115 31.823 0.025 0.000 0.996 49 V HN 0.845 nan 8.190 nan 0.000 0.425 50 c N 6.666 125.263 118.600 -0.005 0.000 2.585 50 c HA 0.639 5.209 4.570 0.000 0.000 0.406 50 c C 0.557 174.714 174.090 0.112 0.000 1.312 50 c CA -0.433 55.903 56.329 0.012 0.000 1.924 50 c CB -1.019 41.384 42.510 -0.178 0.000 2.578 50 c HN 0.968 nan 8.230 nan 0.000 0.580 51 I N 0.183 120.853 120.570 0.166 0.000 2.797 51 I HA 0.529 4.699 4.170 0.000 0.000 0.307 51 I C -0.361 175.839 176.117 0.138 0.000 1.033 51 I CA -0.450 60.931 61.300 0.136 0.000 1.071 51 I CB 1.229 39.242 38.000 0.022 0.000 1.255 51 I HN 0.344 nan 8.210 nan 0.000 0.445 52 D N 4.383 124.794 120.400 0.018 0.000 2.371 52 D HA 0.230 4.870 4.640 0.000 0.000 0.256 52 D C -1.850 174.326 176.300 -0.206 0.000 1.193 52 D CA -1.872 52.047 54.000 -0.135 0.000 0.881 52 D CB 1.787 42.507 40.800 -0.133 0.000 1.143 52 D HN 0.344 nan 8.370 nan 0.000 0.473 53 P HA -0.086 nan 4.420 nan 0.000 0.221 53 P C 0.767 177.931 177.300 -0.226 0.000 1.150 53 P CA 0.885 63.851 63.100 -0.223 0.000 0.800 53 P CB 0.268 31.854 31.700 -0.190 0.000 0.787 54 K N -0.498 119.777 120.400 -0.208 0.000 2.574 54 K HA 0.035 4.355 4.320 0.000 0.000 0.193 54 K C 0.711 177.204 176.600 -0.178 0.000 1.035 54 K CA 0.171 56.356 56.287 -0.170 0.000 0.982 54 K CB -0.873 31.541 32.500 -0.144 0.000 0.795 54 K HN 0.312 nan 8.250 nan 0.000 0.491 55 L N 1.424 122.496 121.223 -0.250 0.000 2.456 55 L HA -0.011 4.329 4.340 0.000 0.000 0.272 55 L C 1.885 178.598 176.870 -0.262 0.000 1.189 55 L CA -0.282 54.387 54.840 -0.285 0.000 0.846 55 L CB 0.352 42.121 42.059 -0.483 0.000 1.111 55 L HN -0.033 nan 8.230 nan 0.000 0.475 56 K N 3.552 123.879 120.400 -0.123 0.000 2.002 56 K HA -0.178 4.142 4.320 0.000 0.000 0.209 56 K C 1.862 178.476 176.600 0.024 0.000 1.048 56 K CA 1.908 58.182 56.287 -0.022 0.000 0.930 56 K CB -0.229 32.309 32.500 0.063 0.000 0.714 56 K HN 0.752 nan 8.250 nan 0.000 0.438 57 W N 0.554 121.861 121.300 0.012 0.000 2.421 57 W HA -0.112 4.548 4.660 0.000 0.000 0.270 57 W C 1.123 177.671 176.519 0.049 0.000 1.233 57 W CA 0.165 57.531 57.345 0.037 0.000 1.226 57 W CB -0.547 28.937 29.460 0.039 0.000 1.121 57 W HN -0.041 nan 8.180 nan 0.000 0.579 58 I N 1.965 122.231 120.570 -0.508 0.000 2.142 58 I HA -0.326 3.844 4.170 0.000 0.000 0.240 58 I C 2.891 178.954 176.117 -0.091 0.000 1.078 58 I CA 2.014 63.017 61.300 -0.495 0.000 1.343 58 I CB -1.570 36.066 38.000 -0.606 0.000 1.046 58 I HN 0.174 nan 8.210 nan 0.000 0.405 59 Q N 1.353 121.112 119.800 -0.069 0.000 2.045 59 Q HA -0.260 4.080 4.340 0.000 0.000 0.206 59 Q C 2.018 178.063 176.000 0.075 0.000 0.991 59 Q CA 2.658 58.462 55.803 0.001 0.000 0.851 59 Q CB -0.058 28.673 28.738 -0.012 0.000 0.911 59 Q HN 0.676 nan 8.270 nan 0.000 0.418 60 E N -0.683 119.587 120.200 0.116 0.000 2.077 60 E HA -0.233 4.117 4.350 0.000 0.000 0.193 60 E C 2.023 178.735 176.600 0.187 0.000 0.989 60 E CA 1.206 57.688 56.400 0.137 0.000 0.800 60 E CB -0.717 29.072 29.700 0.147 0.000 0.746 60 E HN 0.460 nan 8.360 nan 0.000 0.452 61 Y N 2.252 122.627 120.300 0.126 0.000 2.097 61 Y HA -0.218 4.332 4.550 0.000 0.000 0.282 61 Y C 2.134 178.087 175.900 0.087 0.000 1.152 61 Y CA 1.658 59.849 58.100 0.151 0.000 1.136 61 Y CB -0.268 38.351 38.460 0.265 0.000 0.975 61 Y HN -0.077 nan 8.280 nan 0.000 0.498 62 L N -0.056 121.384 121.223 0.362 0.000 2.046 62 L HA -0.211 4.129 4.340 0.000 0.000 0.208 62 L C 2.528 179.457 176.870 0.098 0.000 1.077 62 L CA 1.891 56.860 54.840 0.216 0.000 0.747 62 L CB -0.676 41.463 42.059 0.133 0.000 0.896 62 L HN 0.308 nan 8.230 nan 0.000 0.432 63 E N 0.803 121.051 120.200 0.081 0.000 2.058 63 E HA -0.247 4.103 4.350 0.000 0.000 0.194 63 E C 2.007 178.622 176.600 0.024 0.000 0.997 63 E CA 1.360 57.786 56.400 0.044 0.000 0.801 63 E CB 0.116 29.842 29.700 0.044 0.000 0.746 63 E 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N CB 0.000 38.495 38.487 0.013 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667