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 2w8x_1_B DATA FIRST_RESID 11 DATA SEQUENCE FNcNKREGPc SQRSLcEcDP NLQLGRHSDQ LWHYNLRTNR cERGGYRDNc DATA SEQUENCE NSHSSSGAcV MAcERI 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.808 175.800 0.013 0.000 0.967 11 F CA 0.000 58.008 58.000 0.013 0.000 1.383 11 F CB 0.000 39.010 39.000 0.017 0.000 1.145 12 N N 1.103 119.757 118.700 -0.076 0.000 2.513 12 N HA 0.335 5.080 4.740 0.008 0.000 0.268 12 N C -0.292 175.060 175.510 -0.263 0.000 1.180 12 N CA -0.214 52.741 53.050 -0.159 0.000 0.948 12 N CB 1.378 39.835 38.487 -0.050 0.000 1.083 12 N HN 0.814 nan 8.380 nan 0.000 0.455 13 c N 1.874 120.313 118.600 -0.268 0.000 3.336 13 c HA 0.351 4.926 4.570 0.008 0.000 0.291 13 c C 0.323 174.347 174.090 -0.110 0.000 1.363 13 c CA -0.589 55.612 56.329 -0.213 0.000 1.737 13 c CB -1.562 40.788 42.510 -0.267 0.000 2.274 13 c HN 0.716 nan 8.230 nan 0.000 0.663 14 N N 1.361 120.007 118.700 -0.089 0.000 2.469 14 N HA 0.198 4.943 4.740 0.008 0.000 0.253 14 N C 0.650 176.137 175.510 -0.037 0.000 0.970 14 N CA -0.006 53.010 53.050 -0.056 0.000 0.940 14 N CB 0.752 39.206 38.487 -0.055 0.000 1.128 14 N HN 0.300 nan 8.380 nan 0.000 0.503 15 K N 2.126 122.511 120.400 -0.026 0.000 2.280 15 K HA -0.023 4.301 4.320 0.008 0.000 0.202 15 K C 1.265 177.857 176.600 -0.014 0.000 1.047 15 K CA 0.977 57.253 56.287 -0.018 0.000 0.942 15 K CB 0.363 32.855 32.500 -0.014 0.000 0.739 15 K HN 0.451 nan 8.250 nan 0.000 0.457 16 R N 0.579 121.071 120.500 -0.014 0.000 2.193 16 R HA -0.047 4.298 4.340 0.008 0.000 0.213 16 R C 1.268 177.561 176.300 -0.012 0.000 1.055 16 R CA 0.865 56.959 56.100 -0.011 0.000 0.995 16 R CB 0.173 30.467 30.300 -0.010 0.000 0.893 16 R HN 0.286 nan 8.270 nan 0.000 0.459 17 E N -0.751 119.438 120.200 -0.017 0.000 2.473 17 E HA 0.176 4.531 4.350 0.008 0.000 0.204 17 E C 0.521 177.113 176.600 -0.014 0.000 0.994 17 E CA 0.022 56.411 56.400 -0.018 0.000 0.945 17 E CB 1.395 31.080 29.700 -0.025 0.000 0.990 17 E HN 0.269 nan 8.360 nan 0.000 0.493 18 G N 1.645 110.437 108.800 -0.013 0.000 2.428 18 G HA2 0.214 4.179 3.960 0.008 0.000 0.304 18 G HA3 0.214 4.179 3.960 0.008 0.000 0.304 18 G C -3.016 171.882 174.900 -0.003 0.000 1.303 18 G CA -0.944 44.153 45.100 -0.006 0.000 0.825 18 G HN -0.209 nan 8.290 nan 0.000 0.484 19 P HA 0.456 nan 4.420 nan 0.000 0.276 19 P C -0.586 176.724 177.300 0.015 0.000 1.252 19 P CA -0.319 62.787 63.100 0.010 0.000 0.802 19 P CB 1.356 33.066 31.700 0.017 0.000 1.035 20 c N 1.469 120.079 118.600 0.017 0.000 2.251 20 c HA 0.372 4.946 4.570 0.008 0.000 0.323 20 c C 1.257 175.375 174.090 0.048 0.000 1.241 20 c CA -0.207 56.139 56.329 0.030 0.000 1.601 20 c CB -0.464 42.050 42.510 0.008 0.000 2.251 20 c HN 0.650 nan 8.230 nan 0.000 0.488 21 S N 3.551 119.299 115.700 0.080 0.000 2.589 21 S HA 0.053 4.528 4.470 0.008 0.000 0.265 21 S C 1.100 175.745 174.600 0.075 0.000 1.342 21 S CA -0.075 58.172 58.200 0.078 0.000 1.005 21 S CB 0.724 63.986 63.200 0.102 0.000 0.909 21 S HN 0.717 nan 8.310 nan 0.000 0.555 22 Q N 1.099 120.930 119.800 0.051 0.000 2.135 22 Q HA -0.181 4.164 4.340 0.008 0.000 0.204 22 Q C 2.280 178.314 176.000 0.057 0.000 0.981 22 Q CA 1.872 57.702 55.803 0.044 0.000 0.856 22 Q CB -0.653 28.096 28.738 0.020 0.000 0.902 22 Q HN 0.892 nan 8.270 nan 0.000 0.425 23 R N 0.792 121.325 120.500 0.056 0.000 2.080 23 R HA -0.165 4.180 4.340 0.008 0.000 0.236 23 R C 2.423 178.823 176.300 0.168 0.000 1.137 23 R CA 2.053 58.183 56.100 0.051 0.000 0.943 23 R CB -0.259 30.020 30.300 -0.035 0.000 0.846 23 R HN 0.339 nan 8.270 nan 0.000 0.431 24 S N 0.815 116.674 115.700 0.265 0.000 2.382 24 S HA -0.125 4.350 4.470 0.008 0.000 0.228 24 S C 2.182 176.918 174.600 0.228 0.000 1.027 24 S CA 1.265 59.684 58.200 0.364 0.000 0.991 24 S CB -0.567 62.783 63.200 0.250 0.000 0.823 24 S HN 0.421 nan 8.310 nan 0.000 0.469 25 L N 0.312 121.631 121.223 0.160 0.000 2.127 25 L HA -0.116 4.228 4.340 0.008 0.000 0.211 25 L C 2.395 179.434 176.870 0.283 0.000 1.089 25 L CA 1.243 56.176 54.840 0.156 0.000 0.757 25 L CB -0.837 41.312 42.059 0.151 0.000 0.899 25 L HN 0.537 nan 8.230 nan 0.000 0.434 26 c N -1.692 117.040 118.600 0.221 0.000 2.820 26 c HA 0.086 4.661 4.570 0.008 0.000 0.323 26 c C 2.250 176.549 174.090 0.349 0.000 1.279 26 c CA -0.399 56.070 56.329 0.232 0.000 1.790 26 c CB -0.006 42.481 42.510 -0.039 0.000 2.328 26 c HN 0.441 nan 8.230 nan 0.000 0.579 27 E N -0.064 120.316 120.200 0.300 0.000 2.431 27 E HA 0.062 4.417 4.350 0.008 0.000 0.200 27 E C 0.279 177.116 176.600 0.395 0.000 0.995 27 E CA -0.013 56.577 56.400 0.317 0.000 0.915 27 E CB 0.220 30.041 29.700 0.201 0.000 0.930 27 E HN 0.494 nan 8.360 nan 0.000 0.496 28 c N 2.885 121.701 118.600 0.359 0.000 2.642 28 c HA -0.003 4.572 4.570 0.008 0.000 0.420 28 c C 0.720 174.909 174.090 0.166 0.000 1.349 28 c CA -0.825 55.612 56.329 0.181 0.000 1.821 28 c CB -0.347 42.199 42.510 0.060 0.000 2.637 28 c HN 0.301 nan 8.230 nan 0.000 0.605 29 D N 4.978 125.439 120.400 0.103 0.000 2.382 29 D HA 0.050 4.694 4.640 0.008 0.000 0.259 29 D C -0.907 175.440 176.300 0.078 0.000 1.224 29 D CA -1.586 52.466 54.000 0.086 0.000 0.894 29 D CB 0.826 41.652 40.800 0.042 0.000 1.127 29 D HN 0.368 nan 8.370 nan 0.000 0.487 30 P HA -0.065 nan 4.420 nan 0.000 0.233 30 P C 0.463 177.812 177.300 0.081 0.000 1.167 30 P CA 0.389 63.543 63.100 0.090 0.000 0.770 30 P CB 0.452 32.183 31.700 0.052 0.000 0.837 31 N N -0.080 118.646 118.700 0.043 0.000 2.467 31 N HA 0.048 4.793 4.740 0.008 0.000 0.184 31 N C 0.743 176.201 175.510 -0.085 0.000 1.106 31 N CA 0.168 53.250 53.050 0.053 0.000 0.892 31 N CB -0.201 38.292 38.487 0.011 0.000 0.969 31 N HN 0.283 nan 8.380 nan 0.000 0.454 32 L N 1.932 123.096 121.223 -0.097 0.000 2.562 32 L HA 0.004 4.348 4.340 0.008 0.000 0.271 32 L C 0.631 177.227 176.870 -0.456 0.000 1.167 32 L CA 0.231 54.951 54.840 -0.200 0.000 0.917 32 L CB 0.170 42.158 42.059 -0.119 0.000 1.187 32 L HN -0.107 nan 8.230 nan 0.000 0.482 33 Q N 5.830 125.254 119.800 -0.628 0.000 2.664 33 Q HA 0.288 4.632 4.340 0.008 0.000 0.223 33 Q C -0.918 174.827 176.000 -0.424 0.000 1.298 33 Q CA 0.092 55.298 55.803 -0.995 0.000 0.965 33 Q CB 0.195 28.531 28.738 -0.670 0.000 1.510 33 Q HN 0.554 nan 8.270 nan 0.000 0.567 34 L N 1.721 122.783 121.223 -0.268 0.000 2.301 34 L HA 0.588 4.933 4.340 0.008 0.000 0.278 34 L C 0.611 177.503 176.870 0.037 0.000 1.022 34 L CA -0.555 54.239 54.840 -0.077 0.000 0.854 34 L CB 0.944 42.970 42.059 -0.055 0.000 1.226 34 L HN 0.694 nan 8.230 nan 0.000 0.429 35 G N 2.188 111.013 108.800 0.040 0.000 2.796 35 G HA2 -0.233 3.732 3.960 0.008 0.000 0.571 35 G HA3 -0.233 3.732 3.960 0.008 0.000 0.571 35 G C -0.492 174.514 174.900 0.177 0.000 1.370 35 G CA -0.693 44.458 45.100 0.085 0.000 0.856 35 G HN 0.741 nan 8.290 nan 0.000 0.538 36 R N 0.195 120.775 120.500 0.134 0.000 2.590 36 R HA 0.242 4.586 4.340 0.008 0.000 0.274 36 R C 0.750 177.145 176.300 0.159 0.000 1.061 36 R CA -0.375 55.816 56.100 0.152 0.000 1.081 36 R CB 0.192 30.537 30.300 0.075 0.000 0.984 36 R HN 0.719 nan 8.270 nan 0.000 0.448 37 H N 1.574 120.666 119.070 0.037 0.000 2.652 37 H HA 0.104 4.666 4.556 0.011 0.000 0.349 37 H C -1.134 174.099 175.328 -0.159 0.000 1.099 37 H CA 0.516 56.418 56.048 -0.243 0.000 1.417 37 H CB 1.289 30.816 29.762 -0.391 0.000 1.457 37 H HN 0.497 nan 8.280 nan 0.000 0.568 38 S N 3.286 118.569 115.700 -0.695 0.000 2.557 38 S HA 0.100 4.575 4.470 0.008 0.000 0.291 38 S C 0.325 174.622 174.600 -0.505 0.000 1.116 38 S CA -0.809 57.154 58.200 -0.396 0.000 0.992 38 S CB 1.283 64.347 63.200 -0.226 0.000 1.028 38 S HN 0.777 nan 8.310 nan 0.000 0.484 39 D N 2.757 123.021 120.400 -0.226 0.000 2.349 39 D HA 0.049 4.694 4.640 0.008 0.000 0.224 39 D C 0.913 177.086 176.300 -0.213 0.000 1.029 39 D CA 0.566 54.452 54.000 -0.190 0.000 0.879 39 D CB 0.489 41.244 40.800 -0.075 0.000 0.906 39 D HN 0.662 nan 8.370 nan 0.000 0.528 40 Q N -0.347 119.360 119.800 -0.156 0.000 2.356 40 Q HA 0.183 4.527 4.340 0.008 0.000 0.205 40 Q C 0.594 176.586 176.000 -0.014 0.000 0.901 40 Q CA 0.085 55.853 55.803 -0.059 0.000 0.938 40 Q CB 1.180 29.919 28.738 0.002 0.000 1.081 40 Q HN 0.221 nan 8.270 nan 0.000 0.517 41 L N -0.400 120.750 121.223 -0.121 0.000 2.431 41 L HA 0.418 4.763 4.340 0.008 0.000 0.260 41 L C -0.684 176.093 176.870 -0.154 0.000 1.098 41 L CA -0.743 54.099 54.840 0.004 0.000 0.800 41 L CB 0.611 42.647 42.059 -0.038 0.000 1.210 41 L HN 0.027 nan 8.230 nan 0.000 0.465 42 W N -0.700 120.651 121.300 0.085 0.000 2.882 42 W HA 0.515 5.176 4.660 0.000 0.000 0.345 42 W C -0.419 176.242 176.519 0.237 0.000 1.125 42 W CA -0.334 57.066 57.345 0.092 0.000 1.167 42 W CB 1.104 30.576 29.460 0.020 0.000 1.431 42 W HN 0.425 nan 8.180 nan 0.000 0.543 43 H N -0.275 118.997 119.070 0.337 0.000 2.980 43 H HA 0.368 4.928 4.556 0.007 0.000 0.367 43 H C -1.979 173.519 175.328 0.283 0.000 1.206 43 H CA -1.007 55.242 56.048 0.335 0.000 1.126 43 H CB 1.445 31.343 29.762 0.227 0.000 1.838 43 H HN 0.508 nan 8.280 nan 0.000 0.552 44 Y N 2.400 122.807 120.300 0.178 0.000 2.313 44 Y HA 0.198 4.752 4.550 0.007 0.000 0.332 44 Y C -0.248 175.762 175.900 0.183 0.000 1.071 44 Y CA -0.667 57.477 58.100 0.073 0.000 1.169 44 Y CB 0.927 39.422 38.460 0.060 0.000 1.192 44 Y HN 0.705 nan 8.280 nan 0.000 0.487 45 N N 6.457 124.920 118.700 -0.395 0.000 2.485 45 N HA 0.066 4.810 4.740 0.008 0.000 0.243 45 N C 0.293 175.367 175.510 -0.726 0.000 0.987 45 N CA -0.461 52.392 53.050 -0.327 0.000 0.940 45 N CB 0.769 39.173 38.487 -0.139 0.000 1.122 45 N HN 0.853 nan 8.380 nan 0.000 0.509 46 L N 3.263 124.195 121.223 -0.485 0.000 2.291 46 L HA 0.189 4.533 4.340 0.008 0.000 0.214 46 L C 1.815 178.585 176.870 -0.166 0.000 1.120 46 L CA 1.202 55.836 54.840 -0.344 0.000 0.799 46 L CB -0.306 41.768 42.059 0.025 0.000 0.925 46 L HN 0.367 nan 8.230 nan 0.000 0.446 47 R N 0.385 120.810 120.500 -0.124 0.000 2.075 47 R HA -0.048 4.297 4.340 0.008 0.000 0.232 47 R C 2.088 178.349 176.300 -0.065 0.000 1.126 47 R CA 1.805 57.869 56.100 -0.060 0.000 0.963 47 R CB -0.560 29.721 30.300 -0.033 0.000 0.858 47 R HN 0.726 nan 8.270 nan 0.000 0.435 48 T N -2.832 111.659 114.554 -0.105 0.000 3.044 48 T HA 0.010 4.365 4.350 0.008 0.000 0.250 48 T C 0.665 175.320 174.700 -0.074 0.000 1.081 48 T CA 0.104 62.160 62.100 -0.073 0.000 1.040 48 T CB -0.143 68.689 68.868 -0.060 0.000 0.962 48 T HN 0.409 nan 8.240 nan 0.000 0.506 49 N N 1.328 119.938 118.700 -0.151 0.000 2.740 49 N HA -0.185 4.560 4.740 0.008 0.000 0.248 49 N C -1.148 174.399 175.510 0.062 0.000 1.062 49 N CA 0.134 53.172 53.050 -0.019 0.000 0.704 49 N CB -0.307 38.239 38.487 0.099 0.000 0.968 49 N HN 0.369 nan 8.380 nan 0.000 0.547 50 R N 0.071 120.522 120.500 -0.081 0.000 2.725 50 R HA 0.394 4.739 4.340 0.008 0.000 0.277 50 R C -0.461 175.848 176.300 0.016 0.000 0.987 50 R CA -0.404 55.711 56.100 0.025 0.000 0.901 50 R CB 1.390 31.692 30.300 0.003 0.000 1.207 50 R HN 0.160 nan 8.270 nan 0.000 0.463 51 c N 1.377 120.037 118.600 0.100 0.000 2.536 51 c HA 0.413 4.987 4.570 0.008 0.000 0.396 51 c C 0.439 174.598 174.090 0.116 0.000 1.279 51 c CA -0.282 56.102 56.329 0.091 0.000 2.148 51 c CB 0.073 42.629 42.510 0.076 0.000 2.584 51 c HN 0.600 nan 8.230 nan 0.000 0.579 52 E N 0.326 120.500 120.200 -0.045 0.000 2.393 52 E HA 0.397 4.751 4.350 0.008 0.000 0.273 52 E C -0.771 175.608 176.600 -0.369 0.000 0.918 52 E CA -0.889 55.430 56.400 -0.135 0.000 0.773 52 E CB 1.616 31.138 29.700 -0.296 0.000 1.275 52 E HN 0.567 nan 8.360 nan 0.000 0.451 53 R N 0.675 120.777 120.500 -0.664 0.000 2.590 53 R HA 0.431 4.775 4.340 0.008 0.000 0.274 53 R C -0.121 175.962 176.300 -0.362 0.000 1.061 53 R CA 0.991 56.428 56.100 -1.106 0.000 1.081 53 R CB 0.281 29.976 30.300 -1.009 0.000 0.984 53 R HN 0.726 nan 8.270 nan 0.000 0.448 54 G N 0.556 109.128 108.800 -0.379 0.000 2.770 54 G HA2 0.265 4.229 3.960 0.008 0.000 0.686 54 G HA3 0.265 4.229 3.960 0.008 0.000 0.686 54 G C -0.746 174.092 174.900 -0.104 0.000 1.180 54 G CA -0.634 44.354 45.100 -0.186 0.000 0.767 54 G HN 0.938 nan 8.290 nan 0.000 0.646 55 G N -0.136 108.369 108.800 -0.492 0.000 2.732 55 G HA2 0.683 4.647 3.960 0.008 0.000 0.296 55 G HA3 0.683 4.647 3.960 0.008 0.000 0.296 55 G C -1.223 173.381 174.900 -0.494 0.000 1.448 55 G CA -0.752 44.172 45.100 -0.293 0.000 0.911 55 G HN 0.876 nan 8.290 nan 0.000 0.528 56 Y N 1.410 121.676 120.300 -0.057 0.000 2.365 56 Y HA 0.264 4.819 4.550 0.009 0.000 0.340 56 Y C 2.175 178.056 175.900 -0.032 0.000 1.016 56 Y CA -0.572 57.517 58.100 -0.019 0.000 1.196 56 Y CB 1.552 40.029 38.460 0.029 0.000 1.167 56 Y HN 0.700 nan 8.280 nan 0.000 0.509 57 R N 0.073 120.625 120.500 0.087 0.000 2.237 57 R HA -0.073 4.271 4.340 0.008 0.000 0.219 57 R C -0.425 175.897 176.300 0.037 0.000 1.080 57 R CA 1.553 57.671 56.100 0.031 0.000 0.995 57 R CB 0.099 30.405 30.300 0.010 0.000 0.875 57 R HN 0.500 nan 8.270 nan 0.000 0.462 58 D N 0.477 120.911 120.400 0.057 0.000 2.363 58 D HA 0.032 4.677 4.640 0.008 0.000 0.214 58 D C -0.493 175.818 176.300 0.018 0.000 1.093 58 D CA 0.029 54.044 54.000 0.026 0.000 0.837 58 D CB 0.006 40.815 40.800 0.015 0.000 0.948 58 D HN 0.147 nan 8.370 nan 0.000 0.507 59 N N 0.738 119.466 118.700 0.047 0.000 2.472 59 N HA 0.001 4.746 4.740 0.008 0.000 0.277 59 N C 1.108 176.625 175.510 0.011 0.000 1.081 59 N CA -0.345 52.726 53.050 0.035 0.000 0.973 59 N CB 1.376 39.924 38.487 0.101 0.000 1.105 59 N HN -0.128 nan 8.380 nan 0.000 0.470 60 c N 1.999 120.593 118.600 -0.011 0.000 2.413 60 c HA -0.089 4.486 4.570 0.008 0.000 0.277 60 c C 1.407 175.476 174.090 -0.035 0.000 1.265 60 c CA 0.440 56.754 56.329 -0.024 0.000 1.752 60 c CB -1.230 41.276 42.510 -0.007 0.000 1.998 60 c HN 0.715 nan 8.230 nan 0.000 0.489 61 N N 1.514 120.246 118.700 0.054 0.000 3.245 61 N HA 0.071 4.815 4.740 0.008 0.000 0.296 61 N C -0.644 174.969 175.510 0.171 0.000 1.254 61 N CA 0.237 53.383 53.050 0.161 0.000 1.190 61 N CB -0.171 38.483 38.487 0.277 0.000 1.460 61 N HN 0.662 nan 8.380 nan 0.000 0.538 62 S N 0.959 116.640 115.700 -0.032 0.000 2.572 62 S HA 0.453 4.928 4.470 0.008 0.000 0.274 62 S C -1.216 173.298 174.600 -0.143 0.000 1.150 62 S CA -0.939 57.298 58.200 0.062 0.000 0.944 62 S CB 1.426 64.654 63.200 0.047 0.000 1.071 62 S HN 0.318 nan 8.310 nan 0.000 0.479 63 H N 1.349 120.513 119.070 0.157 0.000 2.637 63 H HA 0.446 5.006 4.556 0.006 0.000 0.363 63 H C 0.151 175.578 175.328 0.164 0.000 1.131 63 H CA -0.912 55.223 56.048 0.144 0.000 1.183 63 H CB 2.309 32.164 29.762 0.155 0.000 1.637 63 H HN 0.659 nan 8.280 nan 0.000 0.531 64 S N 1.219 117.042 115.700 0.205 0.000 2.522 64 S HA -0.032 4.443 4.470 0.008 0.000 0.227 64 S C 0.853 175.558 174.600 0.174 0.000 0.986 64 S CA 0.578 58.872 58.200 0.156 0.000 0.929 64 S CB 0.067 63.317 63.200 0.084 0.000 0.769 64 S HN 0.714 nan 8.310 nan 0.000 0.529 65 S N -0.353 115.429 115.700 0.135 0.000 2.588 65 S HA 0.405 4.880 4.470 0.008 0.000 0.269 65 S C 0.843 175.195 174.600 -0.413 0.000 1.157 65 S CA -0.117 58.050 58.200 -0.055 0.000 0.824 65 S CB 1.254 64.405 63.200 -0.081 0.000 1.126 65 S HN 0.103 nan 8.310 nan 0.000 0.464 66 S N 0.951 116.010 115.700 -1.067 0.000 2.368 66 S HA 0.025 4.500 4.470 0.008 0.000 0.225 66 S C 1.994 176.253 174.600 -0.568 0.000 1.030 66 S CA 1.366 58.792 58.200 -1.290 0.000 0.999 66 S CB -1.549 60.598 63.200 -1.756 0.000 0.844 66 S HN 1.397 nan 8.310 nan 0.000 0.459 67 G N 1.377 109.943 108.800 -0.389 0.000 2.422 67 G HA2 0.123 4.088 3.960 0.008 0.000 0.218 67 G HA3 0.123 4.088 3.960 0.008 0.000 0.218 67 G C 1.646 176.451 174.900 -0.159 0.000 1.140 67 G CA 0.757 45.719 45.100 -0.230 0.000 0.775 67 G HN 0.779 nan 8.290 nan 0.000 0.545 68 A N 0.006 122.751 122.820 -0.125 0.000 1.902 68 A HA -0.136 4.189 4.320 0.008 0.000 0.217 68 A C 2.591 180.139 177.584 -0.060 0.000 1.181 68 A CA 1.832 53.847 52.037 -0.038 0.000 0.623 68 A CB -1.217 17.811 19.000 0.046 0.000 0.818 68 A HN 0.508 nan 8.150 nan 0.000 0.443 69 c N -1.044 117.450 118.600 -0.177 0.000 2.446 69 c HA -0.025 4.550 4.570 0.008 0.000 0.277 69 c C 2.703 176.618 174.090 -0.291 0.000 1.275 69 c CA 1.245 57.303 56.329 -0.451 0.000 1.727 69 c CB -1.355 40.891 42.510 -0.440 0.000 2.010 69 c HN 0.406 nan 8.230 nan 0.000 0.486 70 V N 1.231 121.019 119.914 -0.209 0.000 2.295 70 V HA -0.237 3.887 4.120 0.008 0.000 0.246 70 V C 2.479 178.493 176.094 -0.133 0.000 1.049 70 V CA 2.441 64.651 62.300 -0.149 0.000 1.024 70 V CB -0.779 30.960 31.823 -0.139 0.000 0.648 70 V HN 0.610 nan 8.190 nan 0.000 0.447 71 M N 0.986 120.517 119.600 -0.115 0.000 2.117 71 M HA -0.042 4.442 4.480 0.008 0.000 0.262 71 M C 2.002 178.249 176.300 -0.087 0.000 1.065 71 M CA 2.184 57.434 55.300 -0.085 0.000 1.114 71 M CB -0.827 31.737 32.600 -0.061 0.000 1.361 71 M HN 0.241 nan 8.290 nan 0.000 0.408 72 A N -1.726 121.040 122.820 -0.090 0.000 1.969 72 A HA -0.097 4.228 4.320 0.008 0.000 0.218 72 A C 2.094 179.582 177.584 -0.160 0.000 1.169 72 A CA 1.768 53.766 52.037 -0.066 0.000 0.635 72 A CB -0.742 18.287 19.000 0.048 0.000 0.810 72 A HN 0.688 nan 8.150 nan 0.000 0.445 73 c N -2.021 116.400 118.600 -0.298 0.000 3.484 73 c HA 0.245 4.820 4.570 0.008 0.000 0.543 73 c C 0.639 174.352 174.090 -0.628 0.000 1.395 73 c CA -0.705 55.258 56.329 -0.612 0.000 2.412 73 c CB -0.374 41.506 42.510 -1.051 0.000 3.532 73 c HN 0.515 nan 8.230 nan 0.000 0.584 74 E N 2.522 122.545 120.200 -0.294 0.000 2.344 74 E HA 0.330 4.684 4.350 0.008 0.000 0.270 74 E C -0.344 176.230 176.600 -0.043 0.000 1.021 74 E CA 0.348 56.721 56.400 -0.045 0.000 0.887 74 E CB 0.600 30.316 29.700 0.027 0.000 0.997 74 E HN 0.458 nan 8.360 nan 0.000 0.429 75 R N 2.264 122.778 120.500 0.023 0.000 2.832 75 R HA 0.541 4.885 4.340 0.008 0.000 0.271 75 R C -0.248 176.065 176.300 0.022 0.000 0.996 75 R CA -0.712 55.394 56.100 0.010 0.000 0.977 75 R CB 0.530 30.838 30.300 0.012 0.000 1.168 75 R HN 0.338 nan 8.270 nan 0.000 0.482 76 I N 0.000 120.575 120.570 0.009 0.000 2.984 76 I HA 0.000 4.175 4.170 0.008 0.000 0.288 76 I CA 0.000 61.306 61.300 0.009 0.000 1.566 76 I CB 0.000 38.001 38.000 0.001 0.000 1.214 76 I HN 0.000 nan 8.210 nan 0.000 0.494