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 1fvl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEEcDcGSPS NPccDAATcK LRPGAQcADG LccDQcRFKK KRTIcRIARG DATA SEQUENCE DFPDDRcTGL SNDcPRWNDL 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 1 G C 0.000 174.901 174.900 0.001 0.000 0.000 1 G CA 0.000 45.100 45.100 0.000 0.000 0.000 2 E N 1.594 121.796 120.200 0.003 0.000 2.459 2 E HA 0.121 4.471 4.350 0.001 0.000 0.264 2 E C -0.399 176.205 176.600 0.006 0.000 1.055 2 E CA 0.629 57.032 56.400 0.005 0.000 0.957 2 E CB 1.624 31.328 29.700 0.006 0.000 0.952 2 E HN 0.538 nan 8.360 nan 0.000 0.448 3 E N 1.330 121.534 120.200 0.007 0.000 3.067 3 E HA 0.145 4.495 4.350 0.001 0.000 0.188 3 E C -0.898 175.711 176.600 0.014 0.000 0.964 3 E CA -0.407 55.998 56.400 0.009 0.000 1.286 3 E CB 0.292 29.994 29.700 0.003 0.000 1.051 3 E HN 0.530 nan 8.360 nan 0.000 0.465 4 c N 1.122 119.730 118.600 0.014 0.000 2.638 4 c HA 0.081 4.651 4.570 0.001 0.000 0.410 4 c C 0.672 174.775 174.090 0.022 0.000 1.404 4 c CA 0.590 56.929 56.329 0.015 0.000 1.651 4 c CB -0.720 41.797 42.510 0.013 0.000 2.495 4 c HN 0.507 nan 8.230 nan 0.000 0.606 5 D N 1.255 121.670 120.400 0.026 0.000 3.629 5 D HA 0.228 4.868 4.640 0.001 0.000 0.306 5 D C -0.864 175.455 176.300 0.033 0.000 1.431 5 D CA -0.130 53.890 54.000 0.034 0.000 0.748 5 D CB 0.133 40.964 40.800 0.052 0.000 1.315 5 D HN 0.655 nan 8.370 nan 0.000 0.667 6 c N -0.294 118.321 118.600 0.024 0.000 3.086 6 c HA 0.875 5.445 4.570 0.001 0.000 0.311 6 c C 0.682 174.781 174.090 0.016 0.000 1.260 6 c CA -0.311 56.030 56.329 0.021 0.000 1.426 6 c CB 1.426 43.947 42.510 0.020 0.000 1.826 6 c HN 0.466 nan 8.230 nan 0.000 0.474 7 G N 1.618 110.427 108.800 0.014 0.000 4.552 7 G HA2 0.496 4.457 3.960 0.001 0.000 0.281 7 G HA3 0.496 4.457 3.960 0.001 0.000 0.281 7 G C -0.388 174.518 174.900 0.010 0.000 1.037 7 G CA 0.542 45.649 45.100 0.011 0.000 0.806 7 G HN 1.166 nan 8.290 nan 0.000 0.495 8 S N 0.249 115.956 115.700 0.010 0.000 2.592 8 S HA 0.605 5.076 4.470 0.001 0.000 0.275 8 S C -2.140 172.466 174.600 0.009 0.000 1.169 8 S CA -0.855 57.350 58.200 0.009 0.000 0.958 8 S CB 2.453 65.659 63.200 0.010 0.000 1.095 8 S HN -0.069 nan 8.310 nan 0.000 0.471 9 P HA 0.035 nan 4.420 nan 0.000 0.217 9 P C 1.539 178.843 177.300 0.006 0.000 1.154 9 P CA 0.876 63.980 63.100 0.006 0.000 0.841 9 P CB -0.029 31.674 31.700 0.005 0.000 0.788 10 S N -0.791 114.913 115.700 0.006 0.000 2.419 10 S HA -0.084 4.387 4.470 0.001 0.000 0.233 10 S C 0.942 175.547 174.600 0.007 0.000 1.016 10 S CA 0.290 58.493 58.200 0.006 0.000 0.974 10 S CB -1.437 61.767 63.200 0.006 0.000 0.786 10 S HN 0.084 nan 8.310 nan 0.000 0.492 11 N N 2.570 121.275 118.700 0.008 0.000 2.374 11 N HA 0.050 4.791 4.740 0.001 0.000 0.269 11 N C -1.903 173.613 175.510 0.009 0.000 1.310 11 N CA -0.818 52.238 53.050 0.010 0.000 0.877 11 N CB 1.108 39.603 38.487 0.012 0.000 1.096 11 N HN 0.307 nan 8.380 nan 0.000 0.484 12 P HA 0.042 nan 4.420 nan 0.000 0.241 12 P C 0.297 177.602 177.300 0.008 0.000 1.191 12 P CA 0.479 63.584 63.100 0.008 0.000 0.771 12 P CB 0.143 31.847 31.700 0.007 0.000 0.929 13 c N -1.101 117.506 118.600 0.012 0.000 2.468 13 c HA 0.085 4.656 4.570 0.001 0.000 0.277 13 c C 1.525 175.622 174.090 0.012 0.000 1.400 13 c CA 0.158 56.495 56.329 0.014 0.000 1.770 13 c CB -1.213 41.309 42.510 0.021 0.000 1.905 13 c HN 0.267 nan 8.230 nan 0.000 0.519 14 c N -0.396 118.211 118.600 0.011 0.000 2.771 14 c HA 0.617 5.187 4.570 0.001 0.000 0.333 14 c C -0.561 173.534 174.090 0.007 0.000 1.267 14 c CA -0.841 55.494 56.329 0.010 0.000 1.721 14 c CB 1.061 43.578 42.510 0.013 0.000 2.222 14 c HN 0.405 nan 8.230 nan 0.000 0.485 15 D N -0.237 120.166 120.400 0.006 0.000 2.481 15 D HA 0.530 5.170 4.640 0.001 0.000 0.244 15 D C -0.543 175.760 176.300 0.005 0.000 1.057 15 D CA -0.148 53.855 54.000 0.004 0.000 0.848 15 D CB 2.167 42.968 40.800 0.003 0.000 1.388 15 D HN 0.733 nan 8.370 nan 0.000 0.475 16 A N 2.082 124.905 122.820 0.004 0.000 2.833 16 A HA 0.515 4.835 4.320 0.001 0.000 0.293 16 A C 0.677 178.263 177.584 0.003 0.000 1.338 16 A CA 0.281 52.321 52.037 0.004 0.000 0.959 16 A CB -0.018 18.984 19.000 0.004 0.000 1.094 16 A HN 0.497 nan 8.150 nan 0.000 0.569 17 A N -0.948 121.874 122.820 0.003 0.000 1.983 17 A HA 0.286 4.607 4.320 0.001 0.000 0.207 17 A C 1.521 179.106 177.584 0.002 0.000 1.412 17 A CA 1.417 53.456 52.037 0.002 0.000 0.750 17 A CB 0.152 19.153 19.000 0.002 0.000 1.047 17 A HN 0.300 nan 8.150 nan 0.000 0.504 18 T N -1.546 113.009 114.554 0.002 0.000 3.145 18 T HA 0.210 4.561 4.350 0.001 0.000 0.281 18 T C 0.212 174.914 174.700 0.004 0.000 1.003 18 T CA 0.442 62.544 62.100 0.002 0.000 0.901 18 T CB -0.523 68.346 68.868 0.001 0.000 1.112 18 T HN 1.103 nan 8.240 nan 0.000 0.535 19 c N 3.137 121.740 118.600 0.004 0.000 3.873 19 c HA -0.155 4.416 4.570 0.001 0.000 0.302 19 c C -0.001 174.093 174.090 0.007 0.000 1.266 19 c CA 0.402 56.734 56.329 0.006 0.000 2.185 19 c CB -2.275 40.238 42.510 0.006 0.000 1.380 19 c HN 0.583 nan 8.230 nan 0.000 0.623 20 K N 1.945 122.349 120.400 0.006 0.000 2.469 20 K HA 0.725 5.046 4.320 0.001 0.000 0.268 20 K C -0.264 176.339 176.600 0.006 0.000 1.027 20 K CA -1.000 55.290 56.287 0.006 0.000 0.893 20 K CB 0.807 33.308 32.500 0.002 0.000 1.460 20 K HN 0.152 nan 8.250 nan 0.000 0.449 21 L N 1.296 122.521 121.223 0.005 0.000 2.468 21 L HA 0.386 4.726 4.340 0.001 0.000 0.254 21 L C 0.565 177.434 176.870 -0.001 0.000 1.171 21 L CA -0.308 54.535 54.840 0.005 0.000 0.809 21 L CB 0.603 42.666 42.059 0.006 0.000 1.155 21 L HN 0.524 nan 8.230 nan 0.000 0.473 22 R N 0.961 121.461 120.500 -0.001 0.000 2.583 22 R HA 0.312 4.653 4.340 0.001 0.000 0.268 22 R C -2.211 174.082 176.300 -0.011 0.000 1.101 22 R CA -1.327 54.770 56.100 -0.005 0.000 1.180 22 R CB -0.002 30.297 30.300 -0.002 0.000 1.128 22 R HN 0.335 nan 8.270 nan 0.000 0.568 23 P HA 0.163 nan 4.420 nan 0.000 0.281 23 P C -0.085 177.204 177.300 -0.019 0.000 1.286 23 P CA 0.132 63.221 63.100 -0.018 0.000 0.772 23 P CB 0.900 32.591 31.700 -0.015 0.000 0.862 24 G N 2.061 110.844 108.800 -0.027 0.000 2.163 24 G HA2 0.033 3.994 3.960 0.001 0.000 0.213 24 G HA3 0.033 3.994 3.960 0.001 0.000 0.213 24 G C 0.025 174.909 174.900 -0.026 0.000 0.991 24 G CA -0.067 45.016 45.100 -0.027 0.000 0.653 24 G HN 0.878 nan 8.290 nan 0.000 0.518 25 A N -0.675 122.128 122.820 -0.028 0.000 2.359 25 A HA 0.835 5.155 4.320 0.001 0.000 0.303 25 A C 0.374 177.935 177.584 -0.038 0.000 1.066 25 A CA 0.458 52.484 52.037 -0.019 0.000 0.730 25 A CB 1.736 20.736 19.000 0.000 0.000 1.211 25 A HN 0.288 nan 8.150 nan 0.000 0.439 26 Q N 0.486 120.256 119.800 -0.050 0.000 2.373 26 Q HA 0.208 4.548 4.340 0.001 0.000 0.210 26 Q C 0.366 176.390 176.000 0.039 0.000 0.913 26 Q CA 1.569 57.307 55.803 -0.108 0.000 0.911 26 Q CB 0.299 28.791 28.738 -0.409 0.000 1.040 26 Q HN 1.145 nan 8.270 nan 0.000 0.521 27 c N -4.426 114.237 118.600 0.105 0.000 3.320 27 c HA 0.940 5.510 4.570 0.001 0.000 0.335 27 c C 0.996 175.139 174.090 0.088 0.000 1.430 27 c CA -0.503 55.909 56.329 0.139 0.000 1.271 27 c CB 1.034 43.691 42.510 0.245 0.000 1.609 27 c HN 0.143 nan 8.230 nan 0.000 0.457 28 A N 0.276 123.138 122.820 0.070 0.000 1.919 28 A HA 0.604 4.924 4.320 0.001 0.000 0.211 28 A C 0.209 177.818 177.584 0.043 0.000 1.310 28 A CA 1.518 53.583 52.037 0.046 0.000 0.651 28 A CB -0.367 18.654 19.000 0.034 0.000 0.996 28 A HN 0.998 nan 8.150 nan 0.000 0.479 29 D N -5.107 115.316 120.400 0.038 0.000 2.728 29 D HA 0.508 5.149 4.640 0.001 0.000 0.249 29 D C -0.454 175.854 176.300 0.014 0.000 1.225 29 D CA 0.745 54.761 54.000 0.026 0.000 0.748 29 D CB 1.660 42.471 40.800 0.019 0.000 1.326 29 D HN 0.730 nan 8.370 nan 0.000 0.426 30 G N -0.353 108.449 108.800 0.003 0.000 2.321 30 G HA2 0.168 4.129 3.960 0.001 0.000 0.296 30 G HA3 0.168 4.129 3.960 0.001 0.000 0.296 30 G C -0.281 174.608 174.900 -0.018 0.000 1.287 30 G CA -0.760 44.333 45.100 -0.012 0.000 0.846 30 G HN 0.428 nan 8.290 nan 0.000 0.508 31 L N -0.673 120.534 121.223 -0.026 0.000 2.217 31 L HA 0.106 4.447 4.340 0.001 0.000 0.211 31 L C 1.654 178.501 176.870 -0.039 0.000 1.107 31 L CA 1.010 55.836 54.840 -0.024 0.000 0.783 31 L CB 0.044 42.092 42.059 -0.019 0.000 0.919 31 L HN 0.485 nan 8.230 nan 0.000 0.442 32 c N -1.738 116.821 118.600 -0.070 0.000 3.115 32 c HA 0.320 4.891 4.570 0.001 0.000 0.277 32 c C 0.517 174.518 174.090 -0.147 0.000 1.460 32 c CA -1.161 55.102 56.329 -0.110 0.000 1.789 32 c CB -0.518 41.901 42.510 -0.152 0.000 2.674 32 c HN 0.558 nan 8.230 nan 0.000 0.582 33 c N 1.256 119.811 118.600 -0.076 0.000 2.396 33 c HA 0.594 5.165 4.570 0.001 0.000 0.321 33 c C -0.179 173.926 174.090 0.024 0.000 1.233 33 c CA -0.280 56.036 56.329 -0.022 0.000 1.440 33 c CB -0.139 42.371 42.510 -0.000 0.000 2.110 33 c HN 0.582 nan 8.230 nan 0.000 0.473 34 D N 1.434 121.870 120.400 0.060 0.000 2.414 34 D HA 0.209 4.849 4.640 0.001 0.000 0.259 34 D C 0.584 176.915 176.300 0.051 0.000 1.269 34 D CA 0.190 54.221 54.000 0.052 0.000 1.028 34 D CB 0.783 41.620 40.800 0.061 0.000 1.093 34 D HN 0.771 nan 8.370 nan 0.000 0.545 35 Q N -0.487 119.336 119.800 0.039 0.000 2.903 35 Q HA 0.261 4.601 4.340 0.001 0.000 0.295 35 Q C -0.303 175.719 176.000 0.036 0.000 1.157 35 Q CA -0.141 55.682 55.803 0.033 0.000 0.930 35 Q CB -0.318 28.434 28.738 0.023 0.000 1.571 35 Q HN 0.372 nan 8.270 nan 0.000 0.440 36 c N -1.453 117.177 118.600 0.050 0.000 6.170 36 c HA 0.039 4.609 4.570 0.001 0.000 0.216 36 c C -0.151 173.977 174.090 0.064 0.000 0.605 36 c CA -0.274 56.082 56.329 0.045 0.000 2.348 36 c CB 0.143 42.669 42.510 0.028 0.000 1.326 36 c HN 0.647 nan 8.230 nan 0.000 0.329 37 R N -0.035 120.518 120.500 0.089 0.000 2.950 37 R HA 0.650 4.991 4.340 0.001 0.000 0.253 37 R C -0.822 175.641 176.300 0.271 0.000 1.168 37 R CA -0.507 55.665 56.100 0.121 0.000 1.014 37 R CB 0.302 30.640 30.300 0.063 0.000 1.228 37 R HN 0.137 nan 8.270 nan 0.000 0.487 38 F N 1.448 121.401 119.950 0.004 0.000 2.485 38 F HA 0.221 4.748 4.527 -0.001 0.000 0.327 38 F C 1.336 177.139 175.800 0.006 0.000 1.203 38 F CA 0.068 58.071 58.000 0.005 0.000 1.295 38 F CB 0.301 39.303 39.000 0.004 0.000 1.191 38 F HN 0.057 nan 8.300 nan 0.000 0.588 39 K N 0.958 121.424 120.400 0.110 0.000 2.267 39 K HA 0.479 4.799 4.320 0.001 0.000 0.236 39 K C -0.563 176.072 176.600 0.058 0.000 1.030 39 K CA -0.991 55.330 56.287 0.057 0.000 0.930 39 K CB 1.437 33.940 32.500 0.005 0.000 1.182 39 K HN 0.415 nan 8.250 nan 0.000 0.474 40 K N 1.079 121.503 120.400 0.040 0.000 2.211 40 K HA 0.249 4.570 4.320 0.001 0.000 0.237 40 K C -0.354 176.258 176.600 0.021 0.000 1.002 40 K CA -0.860 55.450 56.287 0.038 0.000 0.885 40 K CB 1.422 33.945 32.500 0.038 0.000 1.136 40 K HN 0.304 nan 8.250 nan 0.000 0.448 41 K N 0.810 121.223 120.400 0.022 0.000 2.402 41 K HA -0.086 4.235 4.320 0.001 0.000 0.265 41 K C -0.264 176.349 176.600 0.021 0.000 0.978 41 K CA 0.799 57.097 56.287 0.018 0.000 0.913 41 K CB 0.263 32.776 32.500 0.021 0.000 0.954 41 K HN 0.586 nan 8.250 nan 0.000 0.511 42 R N -1.009 119.506 120.500 0.025 0.000 3.936 42 R HA -0.155 4.186 4.340 0.001 0.000 0.366 42 R C -0.738 175.576 176.300 0.022 0.000 1.158 42 R CA 0.829 56.946 56.100 0.028 0.000 0.969 42 R CB -2.563 27.752 30.300 0.026 0.000 1.504 42 R HN 0.564 nan 8.270 nan 0.000 0.538 43 T N 1.753 116.318 114.554 0.017 0.000 2.806 43 T HA 0.402 4.752 4.350 0.001 0.000 0.290 43 T C 0.643 175.351 174.700 0.014 0.000 0.966 43 T CA -0.534 61.573 62.100 0.011 0.000 1.060 43 T CB 0.597 69.466 68.868 0.002 0.000 0.927 43 T HN 0.093 nan 8.240 nan 0.000 0.485 44 I N 5.308 125.885 120.570 0.012 0.000 2.483 44 I HA 0.075 4.246 4.170 0.001 0.000 0.291 44 I C 1.818 177.940 176.117 0.008 0.000 1.112 44 I CA 0.059 61.367 61.300 0.012 0.000 1.350 44 I CB -0.194 37.810 38.000 0.006 0.000 1.419 44 I HN 0.870 nan 8.210 nan 0.000 0.523 45 c N 6.626 125.234 118.600 0.014 0.000 2.611 45 c HA 0.357 4.928 4.570 0.001 0.000 0.282 45 c C 1.015 175.112 174.090 0.012 0.000 1.321 45 c CA -0.016 56.317 56.329 0.007 0.000 1.747 45 c CB 0.370 42.882 42.510 0.002 0.000 2.124 45 c HN 0.742 nan 8.230 nan 0.000 0.531 46 R N 0.402 120.915 120.500 0.021 0.000 2.692 46 R HA 0.558 4.899 4.340 0.001 0.000 0.269 46 R C -1.301 175.006 176.300 0.013 0.000 1.030 46 R CA -0.566 55.546 56.100 0.021 0.000 0.882 46 R CB 1.553 31.873 30.300 0.033 0.000 1.250 46 R HN 0.232 nan 8.270 nan 0.000 0.465 47 I N 1.077 121.651 120.570 0.007 0.000 2.664 47 I HA 0.464 4.635 4.170 0.001 0.000 0.308 47 I C 0.991 177.106 176.117 -0.003 0.000 0.984 47 I CA -0.914 60.382 61.300 -0.008 0.000 1.213 47 I CB 1.034 39.029 38.000 -0.009 0.000 1.379 47 I HN 0.610 nan 8.210 nan 0.000 0.501 48 A N 4.386 127.191 122.820 -0.025 0.000 2.332 48 A HA 0.348 4.668 4.320 0.001 0.000 0.258 48 A C 1.134 178.749 177.584 0.052 0.000 1.087 48 A CA -0.172 51.873 52.037 0.013 0.000 0.802 48 A CB 0.356 19.327 19.000 -0.049 0.000 1.042 48 A HN 0.787 nan 8.150 nan 0.000 0.489 49 R N 0.152 120.742 120.500 0.150 0.000 2.189 49 R HA 0.306 4.646 4.340 0.001 0.000 0.203 49 R C 0.606 176.908 176.300 0.002 0.000 1.012 49 R CA 0.809 56.970 56.100 0.102 0.000 1.015 49 R CB 0.400 30.802 30.300 0.171 0.000 0.938 49 R HN 1.064 nan 8.270 nan 0.000 0.472 50 G N 0.369 109.109 108.800 -0.101 0.000 2.322 50 G HA2 0.095 4.056 3.960 0.001 0.000 0.289 50 G HA3 0.095 4.056 3.960 0.001 0.000 0.289 50 G C -0.985 173.349 174.900 -0.944 0.000 1.687 50 G CA -0.276 44.617 45.100 -0.346 0.000 0.944 50 G HN 0.078 nan 8.290 nan 0.000 0.718 51 D N -1.631 118.350 120.400 -0.697 0.000 3.076 51 D HA -0.168 4.473 4.640 0.001 0.000 0.218 51 D C -0.126 175.634 176.300 -0.899 0.000 1.156 51 D CA 2.405 55.942 54.000 -0.771 0.000 0.921 51 D CB -1.376 38.922 40.800 -0.836 0.000 1.113 51 D HN 0.729 nan 8.370 nan 0.000 0.418 52 F N -0.860 118.953 119.950 -0.229 0.000 2.599 52 F HA 0.625 5.153 4.527 0.002 0.000 0.311 52 F C -1.853 173.637 175.800 -0.515 0.000 1.076 52 F CA -2.155 55.556 58.000 -0.481 0.000 0.937 52 F CB 0.522 39.181 39.000 -0.568 0.000 1.282 52 F HN -0.322 nan 8.300 nan 0.000 0.460 53 P HA 0.219 nan 4.420 nan 0.000 0.276 53 P C -1.062 175.965 177.300 -0.456 0.000 1.244 53 P CA -0.525 62.336 63.100 -0.398 0.000 0.801 53 P CB 0.441 31.971 31.700 -0.283 0.000 1.006 54 D N -0.544 119.721 120.400 -0.225 0.000 2.443 54 D HA 0.049 4.690 4.640 0.001 0.000 0.234 54 D C -0.212 176.016 176.300 -0.120 0.000 1.172 54 D CA -0.066 53.848 54.000 -0.142 0.000 0.878 54 D CB -0.046 40.718 40.800 -0.061 0.000 1.204 54 D HN 0.235 nan 8.370 nan 0.000 0.453 55 D N 0.157 120.544 120.400 -0.021 0.000 2.274 55 D HA 0.208 4.848 4.640 0.001 0.000 0.239 55 D C -0.701 175.673 176.300 0.122 0.000 1.104 55 D CA -0.747 53.346 54.000 0.156 0.000 0.840 55 D CB 0.584 41.497 40.800 0.189 0.000 1.100 55 D HN 0.409 nan 8.370 nan 0.000 0.477 56 R N 2.792 123.384 120.500 0.154 0.000 2.732 56 R HA 0.568 4.909 4.340 0.001 0.000 0.278 56 R C -0.162 176.177 176.300 0.064 0.000 0.976 56 R CA -0.910 55.242 56.100 0.086 0.000 0.963 56 R CB 1.200 31.547 30.300 0.079 0.000 1.150 56 R HN 0.371 nan 8.270 nan 0.000 0.478 57 c N 0.551 119.167 118.600 0.026 0.000 2.574 57 c HA 0.208 4.778 4.570 0.001 0.000 0.335 57 c C 2.266 176.354 174.090 -0.004 0.000 1.493 57 c CA 0.187 56.514 56.329 -0.003 0.000 2.217 57 c CB 0.981 43.471 42.510 -0.034 0.000 2.056 57 c HN 0.994 nan 8.230 nan 0.000 0.607 58 T N -1.908 112.631 114.554 -0.024 0.000 3.040 58 T HA 0.292 4.643 4.350 0.001 0.000 0.252 58 T C 1.078 175.773 174.700 -0.008 0.000 1.064 58 T CA 1.150 63.242 62.100 -0.014 0.000 1.110 58 T CB 0.053 68.909 68.868 -0.020 0.000 0.921 58 T HN 2.005 nan 8.240 nan 0.000 0.480 59 G N 1.856 110.636 108.800 -0.033 0.000 2.164 59 G HA2 -0.101 3.859 3.960 0.001 0.000 0.212 59 G HA3 -0.101 3.859 3.960 0.001 0.000 0.212 59 G C 0.197 175.114 174.900 0.028 0.000 1.031 59 G CA 0.147 45.238 45.100 -0.014 0.000 0.730 59 G HN 1.290 nan 8.290 nan 0.000 0.501 60 L N -3.546 117.655 121.223 -0.036 0.000 3.524 60 L HA 0.796 5.136 4.340 0.001 0.000 0.337 60 L C -0.073 176.714 176.870 -0.139 0.000 1.330 60 L CA 0.069 54.961 54.840 0.087 0.000 0.966 60 L CB 0.350 42.489 42.059 0.133 0.000 1.395 60 L HN 0.184 nan 8.230 nan 0.000 0.616 61 S N -0.414 114.959 115.700 -0.545 0.000 2.588 61 S HA 0.347 4.818 4.470 0.001 0.000 0.269 61 S C 0.120 174.314 174.600 -0.678 0.000 1.157 61 S CA -0.394 57.478 58.200 -0.548 0.000 0.824 61 S CB 1.652 64.725 63.200 -0.212 0.000 1.126 61 S HN 0.343 nan 8.310 nan 0.000 0.464 62 N N 0.405 118.833 118.700 -0.452 0.000 2.415 62 N HA -0.000 4.740 4.740 0.001 0.000 0.174 62 N C -0.789 174.630 175.510 -0.152 0.000 1.048 62 N CA 0.397 53.277 53.050 -0.284 0.000 0.895 62 N CB 0.100 38.504 38.487 -0.138 0.000 1.036 62 N HN 0.627 nan 8.380 nan 0.000 0.449 63 D N 0.582 120.907 120.400 -0.124 0.000 2.377 63 D HA 0.124 4.765 4.640 0.001 0.000 0.245 63 D C -0.423 175.835 176.300 -0.071 0.000 1.196 63 D CA -0.221 53.735 54.000 -0.073 0.000 0.962 63 D CB 1.274 42.042 40.800 -0.053 0.000 1.127 63 D HN 0.098 nan 8.370 nan 0.000 0.471 64 c N 2.079 120.653 118.600 -0.043 0.000 2.335 64 c HA 0.500 5.070 4.570 0.001 0.000 0.318 64 c C -2.648 171.432 174.090 -0.016 0.000 1.150 64 c CA -1.744 54.568 56.329 -0.028 0.000 1.466 64 c CB -0.560 41.941 42.510 -0.016 0.000 2.024 64 c HN 0.440 nan 8.230 nan 0.000 0.429 65 P HA 0.317 nan 4.420 nan 0.000 0.276 65 P C -0.525 176.777 177.300 0.005 0.000 1.230 65 P CA 0.060 63.149 63.100 -0.018 0.000 0.776 65 P CB 0.553 32.232 31.700 -0.035 0.000 0.888 66 R N 1.584 122.086 120.500 0.002 0.000 2.641 66 R HA 0.102 4.443 4.340 0.001 0.000 0.269 66 R C -0.241 176.086 176.300 0.045 0.000 1.074 66 R CA -0.389 55.732 56.100 0.035 0.000 1.133 66 R CB -0.215 30.093 30.300 0.014 0.000 1.029 66 R HN 0.608 nan 8.270 nan 0.000 0.488 67 W N 3.885 125.128 121.300 -0.095 0.000 2.666 67 W HA 0.041 4.701 4.660 0.001 0.000 0.365 67 W C -0.065 176.346 176.519 -0.180 0.000 1.224 67 W CA 0.037 57.306 57.345 -0.126 0.000 1.515 67 W CB -0.089 29.291 29.460 -0.134 0.000 1.562 67 W HN 0.321 nan 8.180 nan 0.000 0.455 68 N N 4.405 122.939 118.700 -0.278 0.000 2.423 68 N HA -0.131 4.609 4.740 0.001 0.000 0.275 68 N C -0.359 174.951 175.510 -0.334 0.000 1.283 68 N CA 0.598 53.491 53.050 -0.261 0.000 0.932 68 N CB 0.490 38.819 38.487 -0.263 0.000 1.185 68 N HN 0.397 nan 8.380 nan 0.000 0.483 69 D N 4.235 124.523 120.400 -0.186 0.000 2.498 69 D HA 0.156 4.796 4.640 0.001 0.000 0.229 69 D C 0.618 176.868 176.300 -0.084 0.000 1.188 69 D CA -0.184 53.739 54.000 -0.127 0.000 1.028 69 D CB -0.417 40.251 40.800 -0.220 0.000 1.087 69 D HN 0.419 nan 8.370 nan 0.000 0.510 70 L N 0.000 121.146 121.223 -0.129 0.000 2.949 70 L HA 0.000 4.341 4.340 0.001 0.000 0.249 70 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 70 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 70 L HN 0.000 nan 8.230 nan 0.000 0.502