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 3fev_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTcVTSKSIF GITTENcPDG QNLcFKRWQY ISPRMYDFTR GcAATcPKAE DATA SEQUENCE YRDVINccGT DKcNK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.872 176.870 0.004 0.000 1.165 1 L CA 0.000 54.845 54.840 0.008 0.000 0.813 1 L CB 0.000 42.067 42.059 0.013 0.000 0.961 2 T N 3.515 118.069 114.554 -0.000 0.000 2.797 2 T HA 0.727 5.086 4.350 0.015 0.000 0.279 2 T C -0.778 173.914 174.700 -0.014 0.000 0.991 2 T CA -0.233 61.863 62.100 -0.006 0.000 0.979 2 T CB 0.889 69.754 68.868 -0.006 0.000 0.943 2 T HN 0.672 nan 8.240 nan 0.000 0.444 3 c N 2.261 120.845 118.600 -0.027 0.000 2.667 3 c HA 0.678 5.257 4.570 0.015 0.000 0.323 3 c C 0.305 174.355 174.090 -0.067 0.000 1.214 3 c CA -0.913 55.385 56.329 -0.052 0.000 1.721 3 c CB 1.499 43.965 42.510 -0.073 0.000 2.275 3 c HN 0.673 nan 8.230 nan 0.000 0.491 4 V N 2.395 122.258 119.914 -0.085 0.000 2.583 4 V HA 0.305 4.435 4.120 0.015 0.000 0.287 4 V C 1.284 177.296 176.094 -0.137 0.000 1.051 4 V CA 0.631 62.882 62.300 -0.082 0.000 1.010 4 V CB 1.302 33.090 31.823 -0.059 0.000 0.988 4 V HN 1.159 nan 8.190 nan 0.000 0.478 5 T N -0.908 113.583 114.554 -0.105 0.000 2.969 5 T HA 0.232 4.591 4.350 0.015 0.000 0.250 5 T C 0.475 175.120 174.700 -0.093 0.000 1.021 5 T CA 0.452 62.474 62.100 -0.129 0.000 1.003 5 T CB 0.321 69.137 68.868 -0.087 0.000 1.040 5 T HN 0.790 nan 8.240 nan 0.000 0.492 6 S N -0.145 115.527 115.700 -0.046 0.000 2.547 6 S HA 0.701 5.180 4.470 0.015 0.000 0.270 6 S C -1.518 173.091 174.600 0.016 0.000 1.150 6 S CA -1.006 57.189 58.200 -0.007 0.000 0.850 6 S CB 2.795 65.996 63.200 0.001 0.000 1.118 6 S HN 0.470 nan 8.310 nan 0.000 0.461 7 K N 0.549 120.973 120.400 0.040 0.000 2.525 7 K HA 0.706 5.035 4.320 0.015 0.000 0.254 7 K C -0.974 175.657 176.600 0.051 0.000 0.934 7 K CA -0.214 56.098 56.287 0.042 0.000 0.802 7 K CB 1.845 34.363 32.500 0.030 0.000 1.295 7 K HN 1.164 nan 8.250 nan 0.000 0.433 8 S N 2.177 117.914 115.700 0.061 0.000 2.815 8 S HA 0.231 4.710 4.470 0.015 0.000 0.296 8 S C 0.888 175.502 174.600 0.023 0.000 1.224 8 S CA -0.199 58.032 58.200 0.052 0.000 0.938 8 S CB -0.216 63.052 63.200 0.113 0.000 1.285 8 S HN 0.607 nan 8.310 nan 0.000 0.549 9 I N -0.395 120.150 120.570 -0.042 0.000 2.361 9 I HA 0.156 4.336 4.170 0.015 0.000 0.251 9 I C 1.828 177.850 176.117 -0.159 0.000 1.133 9 I CA 1.305 62.519 61.300 -0.144 0.000 1.413 9 I CB -1.285 36.556 38.000 -0.264 0.000 1.073 9 I HN 0.494 nan 8.210 nan 0.000 0.424 10 F N 1.678 121.624 119.950 -0.006 0.000 2.365 10 F HA 0.351 4.877 4.527 -0.001 0.000 0.300 10 F C 1.857 177.654 175.800 -0.006 0.000 1.090 10 F CA 0.962 58.959 58.000 -0.005 0.000 1.408 10 F CB -0.769 38.228 39.000 -0.005 0.000 1.060 10 F HN 0.500 nan 8.300 nan 0.000 0.534 11 G N 0.196 109.083 108.800 0.145 0.000 2.255 11 G HA2 0.030 4.000 3.960 0.015 0.000 0.216 11 G HA3 0.030 4.000 3.960 0.015 0.000 0.216 11 G C -1.186 173.755 174.900 0.069 0.000 1.307 11 G CA -0.512 44.638 45.100 0.083 0.000 1.162 11 G HN 0.291 nan 8.290 nan 0.000 0.494 12 I N -2.030 118.568 120.570 0.046 0.000 2.740 12 I HA 0.830 5.009 4.170 0.015 0.000 0.303 12 I C -0.345 175.782 176.117 0.017 0.000 1.044 12 I CA -0.961 60.355 61.300 0.027 0.000 1.064 12 I CB 2.365 40.372 38.000 0.011 0.000 1.249 12 I HN 0.466 nan 8.210 nan 0.000 0.433 13 T N 2.915 117.472 114.554 0.004 0.000 2.794 13 T HA 0.559 4.918 4.350 0.015 0.000 0.280 13 T C 0.039 174.727 174.700 -0.020 0.000 0.987 13 T CA -0.461 61.634 62.100 -0.009 0.000 0.993 13 T CB 1.429 70.288 68.868 -0.015 0.000 0.939 13 T HN 0.880 nan 8.240 nan 0.000 0.449 14 T N 0.366 114.909 114.554 -0.019 0.000 2.932 14 T HA 0.735 5.094 4.350 0.015 0.000 0.289 14 T C -0.883 173.803 174.700 -0.023 0.000 1.039 14 T CA -0.984 61.102 62.100 -0.024 0.000 1.024 14 T CB 2.304 71.162 68.868 -0.017 0.000 1.090 14 T HN 0.585 nan 8.240 nan 0.000 0.496 15 E N 0.919 121.104 120.200 -0.025 0.000 2.275 15 E HA 0.233 4.593 4.350 0.015 0.000 0.270 15 E C -0.981 175.612 176.600 -0.012 0.000 0.882 15 E CA -0.666 55.724 56.400 -0.017 0.000 0.758 15 E CB 1.530 31.219 29.700 -0.018 0.000 1.195 15 E HN 0.776 nan 8.360 nan 0.000 0.419 16 N N 4.477 123.173 118.700 -0.006 0.000 2.416 16 N HA 0.062 4.811 4.740 0.015 0.000 0.265 16 N C -0.467 175.044 175.510 0.002 0.000 1.195 16 N CA -0.528 52.520 53.050 -0.002 0.000 0.943 16 N CB 0.333 38.819 38.487 -0.001 0.000 1.115 16 N HN 0.428 nan 8.380 nan 0.000 0.481 17 c N 4.722 123.325 118.600 0.005 0.000 2.679 17 c HA 0.178 4.757 4.570 0.015 0.000 0.417 17 c C -1.389 172.708 174.090 0.012 0.000 1.302 17 c CA -1.066 55.271 56.329 0.012 0.000 1.973 17 c CB -0.136 42.385 42.510 0.019 0.000 2.715 17 c HN 0.640 nan 8.230 nan 0.000 0.628 18 P HA 0.024 nan 4.420 nan 0.000 0.273 18 P C -0.279 177.028 177.300 0.011 0.000 1.250 18 P CA -0.063 63.044 63.100 0.011 0.000 0.793 18 P CB 0.333 32.039 31.700 0.011 0.000 1.011 19 D N -0.246 120.159 120.400 0.008 0.000 2.533 19 D HA 0.036 4.685 4.640 0.015 0.000 0.236 19 D C 1.348 177.653 176.300 0.008 0.000 1.137 19 D CA 1.853 55.857 54.000 0.008 0.000 0.867 19 D CB 0.074 40.877 40.800 0.005 0.000 1.170 19 D HN 0.701 nan 8.370 nan 0.000 0.474 20 G N 3.582 112.388 108.800 0.009 0.000 2.225 20 G HA2 -0.291 3.678 3.960 0.015 0.000 0.254 20 G HA3 -0.291 3.678 3.960 0.015 0.000 0.254 20 G C 0.319 175.227 174.900 0.013 0.000 0.988 20 G CA 0.103 45.209 45.100 0.010 0.000 0.625 20 G HN 0.614 nan 8.290 nan 0.000 0.527 21 Q N 0.841 120.651 119.800 0.017 0.000 2.503 21 Q HA 0.359 4.708 4.340 0.015 0.000 0.227 21 Q C 0.013 176.030 176.000 0.029 0.000 1.109 21 Q CA -0.414 55.404 55.803 0.026 0.000 0.922 21 Q CB 0.279 29.036 28.738 0.032 0.000 1.249 21 Q HN 0.323 nan 8.270 nan 0.000 0.530 22 N N 2.430 121.147 118.700 0.029 0.000 2.275 22 N HA 0.218 4.967 4.740 0.015 0.000 0.236 22 N C -0.659 174.872 175.510 0.036 0.000 1.154 22 N CA 0.215 53.282 53.050 0.028 0.000 0.866 22 N CB 0.928 39.428 38.487 0.021 0.000 1.093 22 N HN 0.385 nan 8.380 nan 0.000 0.515 23 L N 0.065 121.318 121.223 0.051 0.000 2.370 23 L HA 0.537 4.886 4.340 0.015 0.000 0.266 23 L C -0.395 176.527 176.870 0.087 0.000 1.002 23 L CA -0.843 54.037 54.840 0.067 0.000 0.818 23 L CB 2.481 44.587 42.059 0.077 0.000 1.325 23 L HN -0.081 nan 8.230 nan 0.000 0.418 24 c N 1.565 120.207 118.600 0.071 0.000 2.364 24 c HA 0.714 5.293 4.570 0.015 0.000 0.356 24 c C -0.151 174.004 174.090 0.109 0.000 1.201 24 c CA -0.719 55.636 56.329 0.043 0.000 2.227 24 c CB 0.555 43.051 42.510 -0.023 0.000 2.387 24 c HN 0.592 nan 8.230 nan 0.000 0.546 25 F N 0.008 119.933 119.950 -0.041 0.000 2.593 25 F HA 0.810 5.347 4.527 0.017 0.000 0.320 25 F C -0.761 174.963 175.800 -0.128 0.000 1.060 25 F CA -1.143 56.823 58.000 -0.057 0.000 0.940 25 F CB 1.122 40.082 39.000 -0.067 0.000 1.268 25 F HN 0.367 nan 8.300 nan 0.000 0.475 26 K N 2.247 122.652 120.400 0.007 0.000 2.397 26 K HA 0.506 4.835 4.320 0.015 0.000 0.253 26 K C -1.422 175.092 176.600 -0.143 0.000 0.932 26 K CA -0.961 55.139 56.287 -0.313 0.000 0.795 26 K CB 2.901 35.296 32.500 -0.174 0.000 1.159 26 K HN 0.811 nan 8.250 nan 0.000 0.424 27 R N 2.941 123.170 120.500 -0.452 0.000 2.575 27 R HA 0.330 4.679 4.340 0.015 0.000 0.293 27 R C -1.407 174.742 176.300 -0.253 0.000 0.983 27 R CA -0.575 55.457 56.100 -0.113 0.000 0.887 27 R CB 1.214 31.539 30.300 0.041 0.000 1.184 27 R HN 0.611 nan 8.270 nan 0.000 0.445 28 W N 4.564 125.980 121.300 0.193 0.000 2.329 28 W HA 0.254 4.923 4.660 0.016 0.000 0.312 28 W C -0.301 176.433 176.519 0.359 0.000 1.054 28 W CA -0.623 56.909 57.345 0.311 0.000 1.245 28 W CB 1.688 31.264 29.460 0.193 0.000 1.255 28 W HN 0.456 nan 8.180 nan 0.000 0.436 29 Q N 3.846 123.940 119.800 0.490 0.000 2.314 29 Q HA 0.105 4.454 4.340 0.015 0.000 0.259 29 Q C -1.023 175.119 176.000 0.236 0.000 0.951 29 Q CA -0.681 55.312 55.803 0.317 0.000 0.909 29 Q CB 1.119 29.950 28.738 0.156 0.000 1.236 29 Q HN 0.465 nan 8.270 nan 0.000 0.444 30 Y N 5.632 125.892 120.300 -0.067 0.000 2.544 30 Y HA -0.027 4.533 4.550 0.016 0.000 0.330 30 Y C 0.208 175.939 175.900 -0.281 0.000 1.136 30 Y CA 0.412 58.191 58.100 -0.534 0.000 1.417 30 Y CB 0.543 38.740 38.460 -0.438 0.000 1.229 30 Y HN 0.706 nan 8.280 nan 0.000 0.532 31 I N 3.193 123.362 120.570 -0.668 0.000 3.194 31 I HA 0.080 4.259 4.170 0.015 0.000 0.271 31 I C 0.562 176.354 176.117 -0.542 0.000 1.150 31 I CA 0.936 61.995 61.300 -0.402 0.000 1.440 31 I CB -0.624 37.230 38.000 -0.244 0.000 1.276 31 I HN 0.620 nan 8.210 nan 0.000 0.457 32 S N -0.415 114.737 115.700 -0.914 0.000 2.643 32 S HA 0.459 4.938 4.470 0.015 0.000 0.270 32 S C -2.531 171.571 174.600 -0.831 0.000 1.166 32 S CA -0.807 56.991 58.200 -0.670 0.000 0.815 32 S CB 1.535 64.567 63.200 -0.280 0.000 1.139 32 S HN -0.232 nan 8.310 nan 0.000 0.472 33 P HA -0.003 nan 4.420 nan 0.000 0.218 33 P C 0.658 177.913 177.300 -0.074 0.000 1.146 33 P CA 1.143 64.219 63.100 -0.040 0.000 0.813 33 P CB -0.009 31.726 31.700 0.058 0.000 0.778 34 R N -2.025 118.401 120.500 -0.125 0.000 2.509 34 R HA 0.367 4.716 4.340 0.015 0.000 0.300 34 R C 0.312 176.573 176.300 -0.065 0.000 0.985 34 R CA 0.055 56.124 56.100 -0.052 0.000 1.092 34 R CB 0.229 30.512 30.300 -0.027 0.000 1.237 34 R HN 0.250 nan 8.270 nan 0.000 0.546 35 M N 0.301 119.786 119.600 -0.191 0.000 2.271 35 M HA 0.337 4.826 4.480 0.015 0.000 0.285 35 M C -1.610 174.533 176.300 -0.261 0.000 1.059 35 M CA -0.665 54.548 55.300 -0.145 0.000 0.940 35 M CB 2.548 35.058 32.600 -0.150 0.000 1.636 35 M HN -0.139 nan 8.290 nan 0.000 0.460 36 Y N 0.519 120.814 120.300 -0.008 0.000 2.446 36 Y HA 0.444 5.003 4.550 0.015 0.000 0.345 36 Y C -0.581 175.392 175.900 0.122 0.000 0.984 36 Y CA -0.488 57.666 58.100 0.090 0.000 1.058 36 Y CB 1.872 40.466 38.460 0.223 0.000 1.220 36 Y HN 0.581 nan 8.280 nan 0.000 0.455 37 D N 2.172 122.736 120.400 0.274 0.000 2.192 37 D HA 0.329 4.979 4.640 0.015 0.000 0.246 37 D C -1.636 174.808 176.300 0.239 0.000 1.042 37 D CA -0.285 53.837 54.000 0.204 0.000 0.847 37 D CB 0.878 41.738 40.800 0.101 0.000 1.186 37 D HN 0.319 nan 8.370 nan 0.000 0.461 38 F N 2.978 122.929 119.950 0.001 0.000 2.458 38 F HA 0.553 5.088 4.527 0.015 0.000 0.336 38 F C -0.354 175.365 175.800 -0.135 0.000 1.114 38 F CA -0.249 57.653 58.000 -0.163 0.000 0.987 38 F CB 1.443 40.292 39.000 -0.252 0.000 1.130 38 F HN 0.330 nan 8.300 nan 0.000 0.458 39 T N 3.191 117.211 114.554 -0.890 0.000 2.906 39 T HA 0.828 5.188 4.350 0.015 0.000 0.295 39 T C -1.072 173.035 174.700 -0.988 0.000 1.075 39 T CA -1.130 60.605 62.100 -0.608 0.000 1.005 39 T CB 2.261 71.062 68.868 -0.112 0.000 1.136 39 T HN 0.879 nan 8.240 nan 0.000 0.498 40 R N -0.034 119.988 120.500 -0.797 0.000 2.680 40 R HA 0.899 5.249 4.340 0.015 0.000 0.269 40 R C -0.243 175.397 176.300 -1.099 0.000 1.026 40 R CA -1.060 54.357 56.100 -1.139 0.000 0.889 40 R CB 1.489 31.397 30.300 -0.653 0.000 1.241 40 R HN 1.223 nan 8.270 nan 0.000 0.463 41 G N 0.353 108.256 108.800 -1.494 0.000 2.399 41 G HA2 0.284 4.253 3.960 0.015 0.000 0.256 41 G HA3 0.284 4.253 3.960 0.015 0.000 0.256 41 G C -1.362 173.356 174.900 -0.304 0.000 1.236 41 G CA -0.542 44.175 45.100 -0.638 0.000 0.914 41 G HN 0.727 nan 8.290 nan 0.000 0.482 42 c N 0.556 119.202 118.600 0.077 0.000 2.398 42 c HA 0.962 5.541 4.570 0.015 0.000 0.364 42 c C 0.833 175.101 174.090 0.297 0.000 1.219 42 c CA 0.656 57.081 56.329 0.160 0.000 2.312 42 c CB 0.335 42.893 42.510 0.080 0.000 2.428 42 c HN 1.407 nan 8.230 nan 0.000 0.564 43 A N 0.838 123.776 122.820 0.197 0.000 2.606 43 A HA 0.768 5.098 4.320 0.015 0.000 0.293 43 A C 0.198 177.812 177.584 0.051 0.000 1.082 43 A CA 0.229 52.326 52.037 0.099 0.000 0.685 43 A CB 0.568 19.607 19.000 0.064 0.000 1.284 43 A HN 1.172 nan 8.150 nan 0.000 0.408 44 A N 0.168 122.998 122.820 0.015 0.000 1.943 44 A HA 0.462 4.791 4.320 0.015 0.000 0.213 44 A C 1.214 178.803 177.584 0.008 0.000 1.181 44 A CA 2.084 54.128 52.037 0.011 0.000 0.653 44 A CB -0.339 18.662 19.000 0.001 0.000 0.833 44 A HN 1.935 nan 8.150 nan 0.000 0.451 45 T N -5.299 109.253 114.554 -0.004 0.000 2.865 45 T HA 0.428 4.787 4.350 0.015 0.000 0.294 45 T C -0.876 173.819 174.700 -0.009 0.000 1.119 45 T CA -0.626 61.472 62.100 -0.003 0.000 1.007 45 T CB 1.311 70.172 68.868 -0.011 0.000 1.225 45 T HN 0.209 nan 8.240 nan 0.000 0.515 46 c N 3.444 122.046 118.600 0.005 0.000 2.184 46 c HA 0.614 5.193 4.570 0.015 0.000 0.328 46 c C -2.173 171.917 174.090 -0.000 0.000 1.081 46 c CA -1.455 54.879 56.329 0.009 0.000 1.533 46 c CB -1.436 41.097 42.510 0.039 0.000 1.905 46 c HN 0.771 nan 8.230 nan 0.000 0.439 47 P HA 0.178 nan 4.420 nan 0.000 0.271 47 P C -0.633 176.670 177.300 0.005 0.000 1.218 47 P CA 0.037 63.125 63.100 -0.019 0.000 0.780 47 P CB 0.515 32.186 31.700 -0.047 0.000 0.901 48 K N 1.497 121.905 120.400 0.014 0.000 2.412 48 K HA 0.312 4.642 4.320 0.015 0.000 0.284 48 K C 0.238 176.860 176.600 0.037 0.000 1.046 48 K CA -0.030 56.275 56.287 0.029 0.000 0.999 48 K CB 0.328 32.844 32.500 0.026 0.000 0.941 48 K HN 0.573 nan 8.250 nan 0.000 0.474 49 A N 4.267 127.122 122.820 0.057 0.000 2.511 49 A HA 0.032 4.361 4.320 0.015 0.000 0.242 49 A C 0.296 177.927 177.584 0.077 0.000 1.069 49 A CA -0.062 52.020 52.037 0.074 0.000 0.763 49 A CB 0.069 19.134 19.000 0.108 0.000 1.001 49 A HN 0.689 nan 8.150 nan 0.000 0.498 50 E N 0.418 120.663 120.200 0.074 0.000 2.392 50 E HA 0.080 4.439 4.350 0.015 0.000 0.259 50 E C -0.602 176.070 176.600 0.120 0.000 1.108 50 E CA -0.304 56.149 56.400 0.089 0.000 0.916 50 E CB 0.415 30.157 29.700 0.071 0.000 0.989 50 E HN 0.614 nan 8.360 nan 0.000 0.432 51 Y N 1.917 122.213 120.300 -0.006 0.000 2.944 51 Y HA -0.257 4.302 4.550 0.016 0.000 0.340 51 Y C 0.889 176.752 175.900 -0.062 0.000 1.275 51 Y CA 1.007 59.088 58.100 -0.032 0.000 1.590 51 Y CB -0.060 38.365 38.460 -0.059 0.000 1.218 51 Y HN 0.671 nan 8.280 nan 0.000 0.576 52 R N 0.567 120.763 120.500 -0.507 0.000 3.205 52 R HA -0.210 4.140 4.340 0.015 0.000 0.425 52 R C -0.559 175.781 176.300 0.066 0.000 0.465 52 R CA 1.257 57.060 56.100 -0.494 0.000 1.455 52 R CB -1.503 28.168 30.300 -1.048 0.000 1.999 52 R HN 0.574 nan 8.270 nan 0.000 0.317 53 D N 0.450 120.916 120.400 0.110 0.000 2.354 53 D HA 0.471 5.120 4.640 0.015 0.000 0.247 53 D C -0.333 176.106 176.300 0.232 0.000 1.138 53 D CA 0.025 54.184 54.000 0.264 0.000 0.958 53 D CB 1.224 42.140 40.800 0.193 0.000 1.144 53 D HN -0.078 nan 8.370 nan 0.000 0.458 54 V N 1.820 121.927 119.914 0.321 0.000 2.638 54 V HA 0.459 4.588 4.120 0.015 0.000 0.306 54 V C -0.275 176.079 176.094 0.433 0.000 1.052 54 V CA -0.681 61.784 62.300 0.275 0.000 0.885 54 V CB 1.701 33.572 31.823 0.079 0.000 0.999 54 V HN 0.361 nan 8.190 nan 0.000 0.424 55 I N 4.135 124.886 120.570 0.302 0.000 2.466 55 I HA 0.485 4.664 4.170 0.015 0.000 0.289 55 I C -0.444 175.837 176.117 0.273 0.000 1.026 55 I CA -0.330 61.139 61.300 0.283 0.000 1.078 55 I CB 1.948 40.032 38.000 0.140 0.000 1.249 55 I HN 0.624 nan 8.210 nan 0.000 0.429 56 N N 5.274 124.174 118.700 0.334 0.000 2.314 56 N HA 0.632 5.381 4.740 0.015 0.000 0.294 56 N C -1.418 174.219 175.510 0.213 0.000 1.029 56 N CA -0.622 52.587 53.050 0.265 0.000 0.845 56 N CB 2.155 40.845 38.487 0.338 0.000 1.321 56 N HN 0.439 nan 8.380 nan 0.000 0.481 57 c N 1.427 120.121 118.600 0.156 0.000 2.614 57 c HA 0.804 5.383 4.570 0.015 0.000 0.320 57 c C 0.176 174.325 174.090 0.099 0.000 1.200 57 c CA -0.894 55.517 56.329 0.136 0.000 1.700 57 c CB -0.168 42.414 42.510 0.119 0.000 2.275 57 c HN 0.924 nan 8.230 nan 0.000 0.492 58 c N -0.394 118.255 118.600 0.082 0.000 3.291 58 c HA 0.936 5.515 4.570 0.015 0.000 0.316 58 c C 0.552 174.671 174.090 0.048 0.000 1.391 58 c CA -0.062 56.303 56.329 0.060 0.000 1.394 58 c CB 1.026 43.569 42.510 0.055 0.000 1.744 58 c HN 1.151 nan 8.230 nan 0.000 0.461 59 G N 0.195 109.018 108.800 0.037 0.000 3.735 59 G HA2 0.511 4.480 3.960 0.015 0.000 0.283 59 G HA3 0.511 4.480 3.960 0.015 0.000 0.283 59 G C 0.089 175.003 174.900 0.023 0.000 1.007 59 G CA 0.630 45.749 45.100 0.031 0.000 0.821 59 G HN 1.266 nan 8.290 nan 0.000 0.505 60 T N -2.490 112.076 114.554 0.021 0.000 2.924 60 T HA 0.465 4.824 4.350 0.015 0.000 0.291 60 T C -0.921 173.785 174.700 0.011 0.000 1.045 60 T CA -0.753 61.356 62.100 0.015 0.000 1.015 60 T CB 2.372 71.249 68.868 0.015 0.000 1.103 60 T HN -0.155 nan 8.240 nan 0.000 0.496 61 D N 1.605 122.010 120.400 0.008 0.000 2.586 61 D HA 0.068 4.717 4.640 0.015 0.000 0.234 61 D C 0.587 176.888 176.300 0.001 0.000 1.132 61 D CA 0.872 54.873 54.000 0.003 0.000 0.860 61 D CB 0.274 41.076 40.800 0.003 0.000 1.159 61 D HN 0.730 nan 8.370 nan 0.000 0.490 62 K N 0.560 120.956 120.400 -0.006 0.000 3.020 62 K HA -0.266 4.063 4.320 0.015 0.000 0.266 62 K C 1.335 177.933 176.600 -0.004 0.000 1.067 62 K CA 0.776 57.057 56.287 -0.010 0.000 0.780 62 K CB -2.015 30.481 32.500 -0.007 0.000 1.220 62 K HN 0.709 nan 8.250 nan 0.000 0.483 63 c N -0.112 118.489 118.600 0.001 0.000 2.432 63 c HA -0.038 4.542 4.570 0.015 0.000 0.282 63 c C 1.688 175.788 174.090 0.017 0.000 1.388 63 c CA 0.675 57.012 56.329 0.013 0.000 1.777 63 c CB -0.781 41.742 42.510 0.021 0.000 1.882 63 c HN 0.611 nan 8.230 nan 0.000 0.520 64 N N 2.024 120.721 118.700 -0.005 0.000 2.276 64 N HA 0.024 4.773 4.740 0.015 0.000 0.212 64 N C 0.222 175.731 175.510 -0.002 0.000 1.127 64 N CA -0.100 52.944 53.050 -0.010 0.000 0.834 64 N CB -0.530 37.905 38.487 -0.087 0.000 1.014 64 N HN 0.837 nan 8.380 nan 0.000 0.491 65 K N 0.000 120.403 120.400 0.005 0.000 0.000 65 K HA 0.000 4.329 4.320 0.015 0.000 0.000 65 K CA 0.000 56.293 56.287 0.009 0.000 0.000 65 K CB 0.000 32.502 32.500 0.004 0.000 0.000 65 K HN 0.000 nan 8.250 nan 0.000 0.000