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 1mec_1_4 DATA FIRST_RESID 9 DATA SEQUENCE NNSSSEGNEG VIINNFYSNQ YQNSIDLSAN ATGSDPPKTY GQFSNLLSGA DATA SEQUENCE VNAFSNMLPL LA 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.518 175.510 0.014 0.000 1.280 9 N CA 0.000 53.060 53.050 0.017 0.000 0.885 9 N CB 0.000 38.499 38.487 0.020 0.000 1.341 10 N N 0.646 119.353 118.700 0.012 0.000 4.007 10 N HA -0.042 4.698 4.740 -0.000 0.000 0.141 10 N C -2.172 173.342 175.510 0.008 0.000 1.418 10 N CA -0.033 53.023 53.050 0.010 0.000 1.130 10 N CB 0.572 39.065 38.487 0.010 0.000 1.740 10 N HN 0.075 nan 8.380 nan 0.000 0.731 11 S N 0.435 116.139 115.700 0.007 0.000 2.608 11 S HA 0.471 4.940 4.470 -0.000 0.000 0.291 11 S C 0.005 174.608 174.600 0.005 0.000 1.146 11 S CA -0.208 57.995 58.200 0.005 0.000 1.043 11 S CB 1.731 64.934 63.200 0.004 0.000 1.037 11 S HN 0.328 nan 8.310 nan 0.000 0.520 12 S N 2.090 117.793 115.700 0.005 0.000 2.549 12 S HA 0.306 4.776 4.470 -0.000 0.000 0.279 12 S C -0.029 174.575 174.600 0.005 0.000 1.321 12 S CA 0.293 58.496 58.200 0.005 0.000 1.054 12 S CB 0.078 63.281 63.200 0.005 0.000 0.899 12 S HN 1.076 nan 8.310 nan 0.000 0.497 13 S N 2.709 118.412 115.700 0.006 0.000 3.312 13 S HA -0.190 4.280 4.470 -0.000 0.000 0.423 13 S C -0.256 174.348 174.600 0.008 0.000 0.840 13 S CA 1.361 59.565 58.200 0.007 0.000 1.357 13 S CB -1.367 61.837 63.200 0.006 0.000 0.969 13 S HN 1.001 nan 8.310 nan 0.000 0.641 14 E N -0.610 119.595 120.200 0.009 0.000 7.524 14 E HA -0.033 4.317 4.350 -0.000 0.000 0.404 14 E C 0.641 177.247 176.600 0.010 0.000 0.526 14 E CA 0.746 57.152 56.400 0.010 0.000 0.977 14 E CB -0.992 28.714 29.700 0.010 0.000 0.947 14 E HN 0.808 nan 8.360 nan 0.000 0.263 15 G N 3.481 112.288 108.800 0.011 0.000 3.086 15 G HA2 0.167 4.127 3.960 -0.000 0.000 0.159 15 G HA3 0.167 4.127 3.960 -0.000 0.000 0.159 15 G C -0.202 174.705 174.900 0.011 0.000 1.654 15 G CA 0.074 45.180 45.100 0.011 0.000 1.078 15 G HN 0.577 nan 8.290 nan 0.000 0.558 16 N N 0.941 119.648 118.700 0.012 0.000 2.816 16 N HA 0.310 5.050 4.740 -0.000 0.000 0.236 16 N C -1.394 174.125 175.510 0.015 0.000 1.076 16 N CA -0.054 53.003 53.050 0.012 0.000 0.902 16 N CB 0.240 38.733 38.487 0.010 0.000 1.149 16 N HN 0.344 nan 8.380 nan 0.000 0.506 17 E N 1.025 121.234 120.200 0.016 0.000 2.347 17 E HA 0.302 4.652 4.350 -0.000 0.000 0.285 17 E C -0.921 175.690 176.600 0.018 0.000 0.925 17 E CA -0.847 55.565 56.400 0.020 0.000 0.779 17 E CB 2.087 31.802 29.700 0.025 0.000 1.233 17 E HN 0.467 nan 8.360 nan 0.000 0.414 18 G N 1.390 110.201 108.800 0.019 0.000 4.379 18 G HA2 0.347 4.307 3.960 -0.000 0.000 0.243 18 G HA3 0.347 4.307 3.960 -0.000 0.000 0.243 18 G C -1.018 173.892 174.900 0.017 0.000 1.009 18 G CA -0.080 45.030 45.100 0.016 0.000 0.646 18 G HN 0.231 nan 8.290 nan 0.000 0.475 19 V N 1.682 121.610 119.914 0.022 0.000 2.459 19 V HA 0.314 4.434 4.120 -0.000 0.000 0.295 19 V C 1.060 177.169 176.094 0.024 0.000 1.029 19 V CA -0.529 61.784 62.300 0.023 0.000 0.874 19 V CB 1.630 33.470 31.823 0.029 0.000 0.985 19 V HN 0.338 nan 8.190 nan 0.000 0.438 20 I N 4.530 125.112 120.570 0.020 0.000 2.202 20 I HA 0.001 4.171 4.170 -0.000 0.000 0.242 20 I C 1.143 177.274 176.117 0.023 0.000 1.091 20 I CA 1.087 62.398 61.300 0.019 0.000 1.368 20 I CB -0.073 37.936 38.000 0.015 0.000 1.058 20 I HN 0.439 nan 8.210 nan 0.000 0.410 21 I N 1.045 121.631 120.570 0.027 0.000 2.692 21 I HA -0.133 4.037 4.170 -0.000 0.000 0.284 21 I C 0.632 176.775 176.117 0.044 0.000 1.159 21 I CA 0.230 61.551 61.300 0.036 0.000 1.423 21 I CB 0.093 38.120 38.000 0.044 0.000 1.380 21 I HN 0.151 nan 8.210 nan 0.000 0.580 22 N N 4.948 123.673 118.700 0.042 0.000 2.440 22 N HA -0.037 4.702 4.740 -0.000 0.000 0.265 22 N C -0.104 175.445 175.510 0.065 0.000 1.239 22 N CA 0.117 53.193 53.050 0.043 0.000 0.909 22 N CB 0.147 38.649 38.487 0.025 0.000 1.066 22 N HN 0.484 nan 8.380 nan 0.000 0.474 23 N N 1.959 120.706 118.700 0.079 0.000 2.098 23 N HA -0.210 4.530 4.740 -0.000 0.000 0.268 23 N C 0.460 176.038 175.510 0.112 0.000 1.238 23 N CA 0.392 53.515 53.050 0.122 0.000 0.822 23 N CB 0.287 38.853 38.487 0.132 0.000 1.063 23 N HN 0.470 nan 8.380 nan 0.000 0.471 24 F N 2.703 122.612 119.950 -0.067 0.000 2.128 24 F HA 0.052 4.579 4.527 -0.000 0.000 0.295 24 F C 0.248 175.858 175.800 -0.316 0.000 1.100 24 F CA 1.070 58.914 58.000 -0.260 0.000 1.260 24 F CB -0.060 38.669 39.000 -0.453 0.000 1.009 24 F HN 0.502 nan 8.300 nan 0.000 0.476 25 Y N -0.165 120.221 120.300 0.144 0.000 2.326 25 Y HA 0.325 4.875 4.550 -0.000 0.000 0.324 25 Y C 0.802 176.728 175.900 0.043 0.000 1.291 25 Y CA -1.009 57.118 58.100 0.046 0.000 1.348 25 Y CB 0.327 38.851 38.460 0.107 0.000 1.294 25 Y HN -0.302 nan 8.280 nan 0.000 0.525 26 S N 0.035 115.866 115.700 0.219 0.000 2.616 26 S HA 0.164 4.634 4.470 -0.000 0.000 0.277 26 S C 0.815 175.543 174.600 0.213 0.000 1.234 26 S CA -0.915 57.394 58.200 0.181 0.000 1.028 26 S CB 0.862 64.173 63.200 0.185 0.000 0.988 26 S HN 0.731 nan 8.310 nan 0.000 0.522 27 N N 1.330 120.110 118.700 0.134 0.000 2.133 27 N HA -0.283 4.457 4.740 -0.000 0.000 0.193 27 N C 1.871 177.431 175.510 0.083 0.000 1.012 27 N CA 1.365 54.474 53.050 0.098 0.000 0.871 27 N CB -0.130 38.395 38.487 0.063 0.000 1.011 27 N HN 0.736 nan 8.380 nan 0.000 0.435 28 Q N -0.383 119.472 119.800 0.091 0.000 2.369 28 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 28 Q C 0.802 176.735 176.000 -0.112 0.000 0.963 28 Q CA 1.103 56.898 55.803 -0.013 0.000 0.894 28 Q CB 0.153 28.879 28.738 -0.020 0.000 0.965 28 Q HN 0.523 nan 8.270 nan 0.000 0.475 29 Y N -0.546 119.779 120.300 0.041 0.000 2.500 29 Y HA 0.109 4.659 4.550 -0.000 0.000 0.284 29 Y C 2.191 178.096 175.900 0.008 0.000 1.118 29 Y CA 0.638 58.758 58.100 0.033 0.000 1.241 29 Y CB 0.357 38.860 38.460 0.071 0.000 1.171 29 Y HN 0.090 nan 8.280 nan 0.000 0.540 30 Q N 0.389 120.303 119.800 0.189 0.000 2.245 30 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 30 Q C -0.267 175.764 176.000 0.051 0.000 0.955 30 Q CA 0.748 56.612 55.803 0.101 0.000 0.870 30 Q CB 0.221 29.035 28.738 0.127 0.000 0.945 30 Q HN 0.448 nan 8.270 nan 0.000 0.461 31 N N -1.507 117.219 118.700 0.043 0.000 2.531 31 N HA 0.297 5.037 4.740 -0.000 0.000 0.290 31 N C -0.941 174.564 175.510 -0.010 0.000 1.257 31 N CA -0.651 52.409 53.050 0.016 0.000 0.863 31 N CB 1.896 40.397 38.487 0.023 0.000 1.320 31 N HN -0.100 nan 8.380 nan 0.000 0.538 32 S N 0.016 115.708 115.700 -0.013 0.000 2.562 32 S HA 0.366 4.836 4.470 -0.000 0.000 0.256 32 S C 0.072 174.654 174.600 -0.029 0.000 1.248 32 S CA -0.032 58.152 58.200 -0.026 0.000 0.988 32 S CB 0.084 63.272 63.200 -0.019 0.000 1.035 32 S HN 0.314 nan 8.310 nan 0.000 0.548 33 I N 1.375 121.927 120.570 -0.029 0.000 2.542 33 I HA 0.198 4.368 4.170 -0.000 0.000 0.278 33 I C -1.161 174.947 176.117 -0.016 0.000 1.069 33 I CA -0.478 60.807 61.300 -0.026 0.000 1.100 33 I CB 1.403 39.379 38.000 -0.040 0.000 1.204 33 I HN 0.349 nan 8.210 nan 0.000 0.470 34 D N 5.303 125.698 120.400 -0.009 0.000 2.450 34 D HA 0.315 4.955 4.640 -0.000 0.000 0.247 34 D C -0.497 175.800 176.300 -0.005 0.000 1.162 34 D CA 0.555 54.551 54.000 -0.006 0.000 0.879 34 D CB 1.410 42.209 40.800 -0.002 0.000 1.163 34 D HN 0.192 nan 8.370 nan 0.000 0.472 35 L N 1.509 122.730 121.223 -0.005 0.000 2.301 35 L HA 0.489 4.829 4.340 -0.000 0.000 0.264 35 L C -0.314 176.556 176.870 -0.001 0.000 1.016 35 L CA -0.431 54.407 54.840 -0.003 0.000 0.821 35 L CB 2.206 44.262 42.059 -0.004 0.000 1.346 35 L HN 0.213 nan 8.230 nan 0.000 0.429 36 S N 0.535 116.235 115.700 0.001 0.000 2.548 36 S HA 0.931 5.401 4.470 -0.000 0.000 0.286 36 S C -1.366 173.235 174.600 0.003 0.000 1.098 36 S CA -0.259 57.942 58.200 0.002 0.000 0.930 36 S CB 1.618 64.819 63.200 0.002 0.000 1.070 36 S HN 0.818 nan 8.310 nan 0.000 0.480 37 A N 2.935 125.757 122.820 0.003 0.000 2.386 37 A HA 0.688 5.008 4.320 -0.000 0.000 0.311 37 A C -0.680 176.906 177.584 0.004 0.000 1.068 37 A CA -0.784 51.256 52.037 0.004 0.000 0.743 37 A CB 0.920 19.922 19.000 0.004 0.000 1.258 37 A HN 0.801 nan 8.150 nan 0.000 0.429 38 N N 1.448 120.151 118.700 0.004 0.000 2.422 38 N HA 0.434 5.174 4.740 -0.000 0.000 0.264 38 N C 1.142 176.654 175.510 0.004 0.000 1.063 38 N CA 0.432 53.484 53.050 0.004 0.000 0.959 38 N CB 1.311 39.801 38.487 0.004 0.000 1.087 38 N HN 0.704 nan 8.380 nan 0.000 0.483 39 A N 2.520 125.342 122.820 0.003 0.000 1.997 39 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 39 A C 1.942 179.528 177.584 0.003 0.000 1.172 39 A CA 1.859 53.897 52.037 0.003 0.000 0.645 39 A CB -0.687 18.315 19.000 0.002 0.000 0.813 39 A HN 0.695 nan 8.150 nan 0.000 0.454 40 T N -1.168 113.388 114.554 0.003 0.000 3.113 40 T HA 0.424 4.774 4.350 -0.000 0.000 0.256 40 T C 0.783 175.485 174.700 0.004 0.000 1.131 40 T CA 1.372 63.474 62.100 0.003 0.000 1.074 40 T CB -0.325 68.545 68.868 0.002 0.000 0.944 40 T HN 1.562 nan 8.240 nan 0.000 0.516 41 G N 0.083 108.886 108.800 0.005 0.000 2.479 41 G HA2 0.072 4.032 3.960 -0.000 0.000 0.686 41 G HA3 0.072 4.032 3.960 -0.000 0.000 0.686 41 G C -0.926 173.978 174.900 0.007 0.000 1.295 41 G CA -0.687 44.417 45.100 0.007 0.000 0.922 41 G HN 0.214 nan 8.290 nan 0.000 0.582 42 S N 0.446 116.152 115.700 0.010 0.000 2.677 42 S HA 0.512 4.982 4.470 -0.000 0.000 0.283 42 S C -1.084 173.522 174.600 0.011 0.000 1.159 42 S CA -0.771 57.435 58.200 0.010 0.000 1.001 42 S CB 1.877 65.085 63.200 0.015 0.000 1.032 42 S HN 0.681 nan 8.310 nan 0.000 0.487 43 D N 4.442 124.843 120.400 0.003 0.000 2.348 43 D HA 0.282 4.922 4.640 -0.000 0.000 0.253 43 D C -1.770 174.522 176.300 -0.012 0.000 1.161 43 D CA -0.817 53.180 54.000 -0.005 0.000 0.876 43 D CB 0.913 41.705 40.800 -0.013 0.000 1.160 43 D HN 0.232 nan 8.370 nan 0.000 0.459 44 P HA 0.203 nan 4.420 nan 0.000 0.272 44 P C -2.586 174.636 177.300 -0.131 0.000 1.230 44 P CA -1.189 61.886 63.100 -0.041 0.000 0.788 44 P CB -0.458 31.243 31.700 0.002 0.000 0.949 45 P HA 0.039 nan 4.420 nan 0.000 0.273 45 P C 0.956 178.059 177.300 -0.327 0.000 1.319 45 P CA -0.340 62.620 63.100 -0.232 0.000 0.885 45 P CB 0.358 31.927 31.700 -0.217 0.000 1.015 46 K N 1.780 122.061 120.400 -0.199 0.000 2.450 46 K HA -0.226 4.094 4.320 -0.000 0.000 0.201 46 K C 0.119 176.613 176.600 -0.175 0.000 1.034 46 K CA 1.738 57.931 56.287 -0.156 0.000 0.934 46 K CB -1.718 30.725 32.500 -0.096 0.000 0.757 46 K HN 0.462 nan 8.250 nan 0.000 0.508 47 T N -1.322 113.086 114.554 -0.242 0.000 3.291 47 T HA 0.419 4.769 4.350 -0.000 0.000 0.344 47 T C -0.800 173.777 174.700 -0.206 0.000 1.293 47 T CA -0.770 61.234 62.100 -0.159 0.000 1.108 47 T CB 0.489 69.321 68.868 -0.060 0.000 1.231 47 T HN 0.073 nan 8.240 nan 0.000 0.474 48 Y N 3.106 123.427 120.300 0.034 0.000 2.490 48 Y HA 0.517 5.067 4.550 -0.000 0.000 0.281 48 Y C 1.654 177.580 175.900 0.043 0.000 1.174 48 Y CA 0.714 58.834 58.100 0.034 0.000 1.295 48 Y CB 0.590 39.070 38.460 0.034 0.000 1.062 48 Y HN 0.966 nan 8.280 nan 0.000 0.522 49 G N -1.008 107.885 108.800 0.155 0.000 2.340 49 G HA2 0.128 4.088 3.960 -0.000 0.000 0.299 49 G HA3 0.128 4.088 3.960 -0.000 0.000 0.299 49 G C -0.835 174.133 174.900 0.113 0.000 1.291 49 G CA -0.779 44.401 45.100 0.133 0.000 0.841 49 G HN -0.086 nan 8.290 nan 0.000 0.500 50 Q N -0.621 119.251 119.800 0.119 0.000 2.222 50 Q HA 0.363 4.703 4.340 -0.000 0.000 0.206 50 Q C -0.195 175.886 176.000 0.136 0.000 0.877 50 Q CA -0.349 55.510 55.803 0.094 0.000 0.958 50 Q CB 0.189 28.971 28.738 0.074 0.000 1.075 50 Q HN 0.365 nan 8.270 nan 0.000 0.483 51 F N 1.218 121.186 119.950 0.030 0.000 2.394 51 F HA 0.509 5.036 4.527 -0.000 0.000 0.340 51 F C -0.184 175.631 175.800 0.025 0.000 1.105 51 F CA -0.351 57.664 58.000 0.026 0.000 1.124 51 F CB 0.969 39.985 39.000 0.027 0.000 1.145 51 F HN -0.048 nan 8.300 nan 0.000 0.505 52 S N 3.700 118.851 115.700 -0.915 0.000 2.558 52 S HA 0.404 4.874 4.470 -0.000 0.000 0.277 52 S C -1.813 172.405 174.600 -0.636 0.000 1.143 52 S CA -1.229 56.571 58.200 -0.667 0.000 0.865 52 S CB 0.750 63.791 63.200 -0.266 0.000 1.102 52 S HN 0.779 nan 8.310 nan 0.000 0.454 53 N N 0.259 118.695 118.700 -0.440 0.000 2.456 53 N HA 0.736 5.476 4.740 -0.000 0.000 0.296 53 N C -1.472 173.943 175.510 -0.158 0.000 1.102 53 N CA -0.633 52.266 53.050 -0.251 0.000 0.924 53 N CB 1.125 39.517 38.487 -0.157 0.000 1.186 53 N HN 0.489 nan 8.380 nan 0.000 0.492 54 L N 1.960 123.118 121.223 -0.109 0.000 2.354 54 L HA 0.540 4.880 4.340 -0.000 0.000 0.269 54 L C -1.361 175.479 176.870 -0.051 0.000 1.005 54 L CA -0.716 54.079 54.840 -0.075 0.000 0.819 54 L CB 1.876 43.895 42.059 -0.068 0.000 1.311 54 L HN 0.410 nan 8.230 nan 0.000 0.423 55 L N 2.334 123.532 121.223 -0.042 0.000 2.298 55 L HA 0.667 5.007 4.340 -0.000 0.000 0.284 55 L C -0.122 176.731 176.870 -0.028 0.000 1.013 55 L CA 0.278 55.099 54.840 -0.032 0.000 0.824 55 L CB 1.396 43.439 42.059 -0.028 0.000 1.221 55 L HN 0.683 nan 8.230 nan 0.000 0.418 56 S N 3.086 118.770 115.700 -0.027 0.000 2.718 56 S HA 0.750 5.220 4.470 -0.000 0.000 0.300 56 S C 1.001 175.585 174.600 -0.028 0.000 1.117 56 S CA 0.079 58.264 58.200 -0.025 0.000 1.002 56 S CB 1.491 64.677 63.200 -0.025 0.000 1.092 56 S HN 1.588 nan 8.310 nan 0.000 0.542 57 G N 0.724 109.506 108.800 -0.030 0.000 2.200 57 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.268 57 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.268 57 G C 1.239 176.121 174.900 -0.030 0.000 0.986 57 G CA 1.019 46.096 45.100 -0.039 0.000 0.677 57 G HN 1.781 nan 8.290 nan 0.000 0.532 58 A N -1.577 121.229 122.820 -0.023 0.000 1.971 58 A HA -0.075 4.245 4.320 -0.000 0.000 0.231 58 A C 2.341 179.915 177.584 -0.018 0.000 1.546 58 A CA 3.487 55.513 52.037 -0.019 0.000 0.716 58 A CB -0.725 18.267 19.000 -0.015 0.000 0.839 58 A HN 1.723 nan 8.150 nan 0.000 0.513 59 V N -2.208 117.696 119.914 -0.016 0.000 6.597 59 V HA 0.530 4.650 4.120 -0.000 0.000 0.271 59 V C 0.524 176.610 176.094 -0.013 0.000 1.646 59 V CA 0.318 62.612 62.300 -0.010 0.000 0.583 59 V CB 1.342 33.163 31.823 -0.002 0.000 1.516 59 V HN 0.903 nan 8.190 nan 0.000 0.369 60 N N -1.676 117.022 118.700 -0.003 0.000 3.575 60 N HA 0.475 5.215 4.740 -0.000 0.000 0.343 60 N C -1.304 174.225 175.510 0.032 0.000 1.574 60 N CA -0.174 52.875 53.050 -0.001 0.000 0.832 60 N CB 1.291 39.779 38.487 0.001 0.000 2.151 60 N HN 1.600 nan 8.380 nan 0.000 0.552 61 A N 0.323 123.174 122.820 0.052 0.000 1.997 61 A HA 0.201 4.521 4.320 -0.000 0.000 0.385 61 A C -0.618 177.100 177.584 0.224 0.000 0.995 61 A CA 0.575 52.672 52.037 0.101 0.000 0.566 61 A CB -2.103 16.944 19.000 0.078 0.000 2.157 61 A HN 1.911 nan 8.150 nan 0.000 0.333 62 F N 0.098 120.046 119.950 -0.003 0.000 2.241 62 F HA 0.487 5.014 4.527 -0.000 0.000 0.397 62 F C -0.616 175.182 175.800 -0.003 0.000 1.233 62 F CA 1.141 59.139 58.000 -0.003 0.000 1.180 62 F CB -0.794 38.204 39.000 -0.003 0.000 3.327 62 F HN 2.848 nan 8.300 nan 0.000 0.487 63 S N 4.563 120.641 115.700 0.630 0.000 2.636 63 S HA 0.300 4.770 4.470 -0.000 0.000 0.277 63 S C -1.604 173.120 174.600 0.207 0.000 1.154 63 S CA -0.337 57.965 58.200 0.169 0.000 1.069 63 S CB 0.710 63.901 63.200 -0.015 0.000 1.226 63 S HN 1.030 nan 8.310 nan 0.000 0.457 64 N N 2.101 120.856 118.700 0.093 0.000 2.434 64 N HA 0.194 4.934 4.740 -0.000 0.000 0.273 64 N C -0.111 175.434 175.510 0.060 0.000 1.210 64 N CA -0.007 53.087 53.050 0.072 0.000 0.992 64 N CB -0.373 38.137 38.487 0.039 0.000 1.355 64 N HN 0.548 nan 8.380 nan 0.000 0.495 65 M N 3.033 122.675 119.600 0.070 0.000 2.219 65 M HA -0.139 4.341 4.480 -0.000 0.000 0.340 65 M C 1.112 177.433 176.300 0.035 0.000 1.135 65 M CA -0.038 55.294 55.300 0.055 0.000 0.976 65 M CB -0.061 32.566 32.600 0.045 0.000 1.713 65 M HN 0.373 nan 8.290 nan 0.000 0.457 66 L N 5.338 126.580 121.223 0.032 0.000 4.703 66 L HA -0.253 4.087 4.340 -0.000 0.000 0.546 66 L C -1.005 175.875 176.870 0.016 0.000 0.876 66 L CA 1.216 56.069 54.840 0.022 0.000 0.919 66 L CB -2.004 40.066 42.059 0.019 0.000 1.752 66 L HN 0.650 nan 8.230 nan 0.000 1.022 67 P HA -0.151 nan 4.420 nan 0.000 0.226 67 P C 1.058 178.363 177.300 0.008 0.000 1.146 67 P CA 0.378 63.484 63.100 0.011 0.000 0.773 67 P CB -0.039 31.667 31.700 0.011 0.000 0.772 68 L N 0.613 121.842 121.223 0.009 0.000 2.827 68 L HA -0.113 4.227 4.340 -0.000 0.000 0.280 68 L C 1.755 178.628 176.870 0.005 0.000 1.122 68 L CA -0.277 54.566 54.840 0.006 0.000 1.044 68 L CB -0.546 41.517 42.059 0.007 0.000 1.402 68 L HN -0.061 nan 8.230 nan 0.000 0.467 69 L N 4.730 125.955 121.223 0.003 0.000 2.350 69 L HA -0.354 3.986 4.340 -0.000 0.000 0.250 69 L C 0.945 177.816 176.870 0.003 0.000 1.109 69 L CA 2.159 57.001 54.840 0.003 0.000 0.820 69 L CB -0.678 41.382 42.059 0.001 0.000 0.977 69 L HN 0.955 nan 8.230 nan 0.000 0.423 70 A N 0.000 122.821 122.820 0.002 0.000 0.000 70 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 70 A CA 0.000 52.039 52.037 0.003 0.000 0.000 70 A CB 0.000 19.002 19.000 0.004 0.000 0.000 70 A HN 0.000 nan 8.150 nan 0.000 0.000