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 3h4n_1_B DATA FIRST_RESID 2 DATA SEQUENCE KVVVLEAKNG NVTFDHKKHA GVKGECKACH TEAGGKIAGM GKDWAHKTXC DATA SEQUENCE TGCHKEMGKG PTKCGECHK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.654 176.600 0.090 0.000 0.000 2 K CA 0.000 56.322 56.287 0.059 0.000 0.000 2 K CB 0.000 32.534 32.500 0.057 0.000 0.000 3 V N 1.026 120.988 119.914 0.079 0.000 2.716 3 V HA 0.723 4.840 4.120 -0.005 0.000 0.304 3 V C 0.135 176.305 176.094 0.126 0.000 1.053 3 V CA -0.718 61.638 62.300 0.093 0.000 0.984 3 V CB 1.462 33.317 31.823 0.053 0.000 1.021 3 V HN 0.438 nan 8.190 nan 0.000 0.467 4 V N 3.371 123.391 119.914 0.177 0.000 2.481 4 V HA 0.723 4.840 4.120 -0.005 0.000 0.286 4 V C -0.141 176.034 176.094 0.135 0.000 1.042 4 V CA -0.277 62.127 62.300 0.173 0.000 0.928 4 V CB 1.479 33.436 31.823 0.224 0.000 0.986 4 V HN 0.855 nan 8.190 nan 0.000 0.462 5 V N 7.141 127.111 119.914 0.093 0.000 2.383 5 V HA 0.426 4.543 4.120 -0.005 0.000 0.275 5 V C 0.105 176.234 176.094 0.059 0.000 1.036 5 V CA -0.396 61.948 62.300 0.073 0.000 0.889 5 V CB 1.145 33.001 31.823 0.056 0.000 0.985 5 V HN 0.813 nan 8.190 nan 0.000 0.459 6 L N 5.338 126.597 121.223 0.060 0.000 2.295 6 L HA 0.487 4.824 4.340 -0.005 0.000 0.281 6 L C 0.382 177.286 176.870 0.056 0.000 1.018 6 L CA -0.329 54.535 54.840 0.041 0.000 0.841 6 L CB 1.049 43.129 42.059 0.035 0.000 1.218 6 L HN 0.624 nan 8.230 nan 0.000 0.424 7 E N 2.798 123.025 120.200 0.046 0.000 2.373 7 E HA 0.565 4.912 4.350 -0.005 0.000 0.267 7 E C -0.316 176.327 176.600 0.072 0.000 1.032 7 E CA -0.256 56.177 56.400 0.055 0.000 0.889 7 E CB 1.616 31.337 29.700 0.035 0.000 0.984 7 E HN 0.643 nan 8.360 nan 0.000 0.425 8 A N 2.203 125.080 122.820 0.094 0.000 2.547 8 A HA 0.194 4.511 4.320 -0.005 0.000 0.297 8 A C 0.520 178.136 177.584 0.054 0.000 1.056 8 A CA -0.843 51.253 52.037 0.098 0.000 0.688 8 A CB 1.175 20.311 19.000 0.226 0.000 1.282 8 A HN 0.721 nan 8.150 nan 0.000 0.400 9 K N 1.165 121.572 120.400 0.012 0.000 2.209 9 K HA -0.159 4.158 4.320 -0.005 0.000 0.204 9 K C 0.637 177.227 176.600 -0.016 0.000 1.048 9 K CA 1.869 58.154 56.287 -0.003 0.000 0.940 9 K CB -0.132 32.360 32.500 -0.012 0.000 0.729 9 K HN 0.634 nan 8.250 nan 0.000 0.451 10 N N 0.854 119.519 118.700 -0.058 0.000 2.336 10 N HA 0.086 4.824 4.740 -0.005 0.000 0.189 10 N C 0.024 175.525 175.510 -0.015 0.000 1.113 10 N CA 0.638 53.635 53.050 -0.087 0.000 0.858 10 N CB 0.833 39.192 38.487 -0.213 0.000 0.970 10 N HN 0.354 nan 8.380 nan 0.000 0.471 11 G N 0.461 109.302 108.800 0.069 0.000 2.873 11 G HA2 -0.118 3.840 3.960 -0.005 0.000 0.507 11 G HA3 -0.118 3.840 3.960 -0.005 0.000 0.507 11 G C -1.475 173.566 174.900 0.235 0.000 1.440 11 G CA -1.026 44.160 45.100 0.144 0.000 1.016 11 G HN 0.134 nan 8.290 nan 0.000 0.615 12 N N -0.686 118.100 118.700 0.144 0.000 2.441 12 N HA 0.378 5.115 4.740 -0.005 0.000 0.251 12 N C 0.424 175.995 175.510 0.102 0.000 1.242 12 N CA -0.010 53.114 53.050 0.123 0.000 0.898 12 N CB 1.464 39.998 38.487 0.079 0.000 1.100 12 N HN 0.488 nan 8.380 nan 0.000 0.443 13 V N 1.233 121.185 119.914 0.064 0.000 2.435 13 V HA 0.330 4.447 4.120 -0.005 0.000 0.290 13 V C 0.300 176.430 176.094 0.061 0.000 1.030 13 V CA -0.639 61.667 62.300 0.010 0.000 0.881 13 V CB 1.740 33.521 31.823 -0.069 0.000 0.983 13 V HN 0.585 nan 8.190 nan 0.000 0.445 14 T N 5.494 120.089 114.554 0.068 0.000 2.799 14 T HA 0.545 4.893 4.350 -0.005 0.000 0.286 14 T C -0.808 173.974 174.700 0.137 0.000 0.973 14 T CA -0.028 62.125 62.100 0.089 0.000 1.035 14 T CB 0.697 69.598 68.868 0.055 0.000 0.932 14 T HN 0.465 nan 8.240 nan 0.000 0.469 15 F N 3.013 122.966 119.950 0.005 0.000 2.507 15 F HA 0.531 5.056 4.527 -0.004 0.000 0.325 15 F C -0.862 174.936 175.800 -0.004 0.000 1.116 15 F CA -1.156 56.829 58.000 -0.025 0.000 0.930 15 F CB 1.457 40.389 39.000 -0.113 0.000 1.146 15 F HN 0.357 nan 8.300 nan 0.000 0.447 16 D N 3.995 123.866 120.400 -0.882 0.000 2.440 16 D HA 0.215 4.852 4.640 -0.005 0.000 0.239 16 D C 0.596 176.514 176.300 -0.637 0.000 1.084 16 D CA -0.117 53.589 54.000 -0.491 0.000 0.843 16 D CB 0.751 41.427 40.800 -0.207 0.000 1.097 16 D HN 0.703 nan 8.370 nan 0.000 0.531 17 H N 2.079 120.976 119.070 -0.287 0.000 2.352 17 H HA -0.087 4.466 4.556 -0.005 0.000 0.299 17 H C 1.794 177.136 175.328 0.024 0.000 1.097 17 H CA 1.746 57.790 56.048 -0.006 0.000 1.311 17 H CB 0.489 30.346 29.762 0.158 0.000 1.377 17 H HN 0.327 nan 8.280 nan 0.000 0.504 18 K N 0.839 121.302 120.400 0.104 0.000 2.103 18 K HA -0.158 4.159 4.320 -0.005 0.000 0.207 18 K C 1.581 178.180 176.600 -0.002 0.000 1.048 18 K CA 1.255 57.574 56.287 0.053 0.000 0.930 18 K CB 0.168 32.682 32.500 0.023 0.000 0.716 18 K HN 0.169 nan 8.250 nan 0.000 0.444 19 K N -0.255 120.105 120.400 -0.068 0.000 2.283 19 K HA -0.121 4.196 4.320 -0.005 0.000 0.202 19 K C 1.026 177.439 176.600 -0.311 0.000 1.048 19 K CA 1.168 57.341 56.287 -0.190 0.000 0.948 19 K CB -0.077 32.264 32.500 -0.266 0.000 0.742 19 K HN 0.406 nan 8.250 nan 0.000 0.458 20 H N -0.682 118.351 119.070 -0.061 0.000 2.542 20 H HA 0.251 4.805 4.556 -0.002 0.000 0.283 20 H C 1.463 176.847 175.328 0.093 0.000 1.059 20 H CA 0.268 56.340 56.048 0.040 0.000 1.162 20 H CB 0.502 30.333 29.762 0.115 0.000 1.539 20 H HN 0.147 nan 8.280 nan 0.000 0.543 21 A N 0.402 123.300 122.820 0.130 0.000 1.978 21 A HA -0.092 4.225 4.320 -0.005 0.000 0.220 21 A C 2.388 180.031 177.584 0.098 0.000 1.170 21 A CA 1.627 53.738 52.037 0.124 0.000 0.636 21 A CB -0.681 18.367 19.000 0.079 0.000 0.810 21 A HN 0.496 nan 8.150 nan 0.000 0.448 22 G N -0.486 108.354 108.800 0.065 0.000 3.189 22 G HA2 0.365 4.322 3.960 -0.005 0.000 0.225 22 G HA3 0.365 4.322 3.960 -0.005 0.000 0.225 22 G C 0.606 175.544 174.900 0.063 0.000 1.159 22 G CA 0.535 45.666 45.100 0.051 0.000 0.763 22 G HN 0.785 nan 8.290 nan 0.000 0.549 23 V N -1.775 118.199 119.914 0.098 0.000 3.051 23 V HA 0.434 4.551 4.120 -0.005 0.000 0.306 23 V C 0.509 176.656 176.094 0.088 0.000 1.083 23 V CA -1.525 60.837 62.300 0.104 0.000 1.104 23 V CB 0.997 32.920 31.823 0.168 0.000 1.027 23 V HN 0.130 nan 8.190 nan 0.000 0.483 24 K N 2.418 122.860 120.400 0.071 0.000 2.484 24 K HA 0.419 4.736 4.320 -0.005 0.000 0.280 24 K C 1.179 177.817 176.600 0.064 0.000 1.013 24 K CA 1.191 57.512 56.287 0.056 0.000 1.029 24 K CB -0.044 32.481 32.500 0.042 0.000 0.902 24 K HN 1.706 nan 8.250 nan 0.000 0.481 25 G N 2.600 111.435 108.800 0.059 0.000 2.199 25 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.254 25 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.254 25 G C 0.177 175.128 174.900 0.084 0.000 0.982 25 G CA 0.392 45.531 45.100 0.064 0.000 0.632 25 G HN 0.865 nan 8.290 nan 0.000 0.529 26 E N -2.067 118.191 120.200 0.096 0.000 3.333 26 E HA -0.397 3.950 4.350 -0.005 0.000 0.342 26 E C 1.848 178.542 176.600 0.157 0.000 1.501 26 E CA 1.846 58.318 56.400 0.119 0.000 1.770 26 E CB -1.542 28.215 29.700 0.095 0.000 1.817 26 E HN 0.768 nan 8.360 nan 0.000 0.485 27 C N 0.624 120.026 119.300 0.169 0.000 2.422 27 C HA -0.098 4.359 4.460 -0.005 0.000 0.279 27 C C 2.093 177.227 174.990 0.241 0.000 1.305 27 C CA 1.147 60.314 59.018 0.247 0.000 1.757 27 C CB -0.940 26.917 27.740 0.195 0.000 1.962 27 C HN 0.352 nan 8.230 nan 0.000 0.499 28 K N 1.365 121.860 120.400 0.159 0.000 2.555 28 K HA 0.090 4.408 4.320 -0.005 0.000 0.193 28 K C 2.010 178.671 176.600 0.102 0.000 1.032 28 K CA 0.700 57.066 56.287 0.131 0.000 1.004 28 K CB -0.135 32.422 32.500 0.095 0.000 0.804 28 K HN 0.513 nan 8.250 nan 0.000 0.496 29 A N 0.174 123.053 122.820 0.098 0.000 2.019 29 A HA -0.157 4.160 4.320 -0.005 0.000 0.219 29 A C 1.898 179.504 177.584 0.036 0.000 1.164 29 A CA 1.298 53.371 52.037 0.060 0.000 0.644 29 A CB -0.268 18.777 19.000 0.075 0.000 0.805 29 A HN 0.427 nan 8.150 nan 0.000 0.449 30 C N -3.495 115.827 119.300 0.037 0.000 3.685 30 C HA 0.368 4.825 4.460 -0.005 0.000 0.513 30 C C 1.440 176.368 174.990 -0.104 0.000 1.448 30 C CA -0.409 58.611 59.018 0.003 0.000 2.275 30 C CB -0.604 27.007 27.740 -0.215 0.000 3.373 30 C HN 0.614 nan 8.230 nan 0.000 0.627 31 H N 0.976 120.111 119.070 0.109 0.000 3.766 31 H HA 0.265 4.818 4.556 -0.005 0.000 0.238 31 H C 0.987 176.348 175.328 0.055 0.000 1.565 31 H CA 1.184 57.267 56.048 0.057 0.000 1.479 31 H CB -1.033 28.759 29.762 0.049 0.000 0.719 31 H HN 0.274 nan 8.280 nan 0.000 0.717 32 T N -0.196 114.409 114.554 0.085 0.000 2.595 32 T HA -0.111 4.236 4.350 -0.005 0.000 0.339 32 T C 1.298 176.023 174.700 0.042 0.000 1.059 32 T CA 0.352 62.483 62.100 0.052 0.000 1.035 32 T CB 0.175 69.056 68.868 0.022 0.000 1.003 32 T HN 0.725 nan 8.240 nan 0.000 0.540 33 E N 0.166 120.382 120.200 0.027 0.000 2.401 33 E HA -0.081 4.266 4.350 -0.005 0.000 0.199 33 E C 2.078 178.662 176.600 -0.027 0.000 1.023 33 E CA 0.867 57.276 56.400 0.016 0.000 0.859 33 E CB -0.510 29.201 29.700 0.018 0.000 0.780 33 E HN 0.725 nan 8.360 nan 0.000 0.523 34 A N 1.741 124.533 122.820 -0.047 0.000 1.968 34 A HA 0.251 4.568 4.320 -0.005 0.000 0.217 34 A C 1.504 178.989 177.584 -0.165 0.000 1.169 34 A CA 1.074 53.064 52.037 -0.080 0.000 0.638 34 A CB -0.918 18.047 19.000 -0.059 0.000 0.812 34 A HN 0.558 nan 8.150 nan 0.000 0.446 35 G N -2.399 106.248 108.800 -0.255 0.000 2.804 35 G HA2 0.393 4.350 3.960 -0.005 0.000 0.230 35 G HA3 0.393 4.350 3.960 -0.005 0.000 0.230 35 G C 0.553 175.241 174.900 -0.353 0.000 1.386 35 G CA -0.013 44.710 45.100 -0.628 0.000 0.875 35 G HN 2.342 nan 8.290 nan 0.000 0.557 36 G N -1.499 107.096 108.800 -0.343 0.000 2.345 36 G HA2 0.556 4.513 3.960 -0.005 0.000 0.285 36 G HA3 0.556 4.513 3.960 -0.005 0.000 0.285 36 G C -0.736 174.186 174.900 0.036 0.000 1.297 36 G CA 0.074 45.120 45.100 -0.089 0.000 0.875 36 G HN 0.924 nan 8.290 nan 0.000 0.506 37 K N -0.203 120.203 120.400 0.009 0.000 2.319 37 K HA 0.371 4.689 4.320 -0.005 0.000 0.265 37 K C 0.075 176.649 176.600 -0.043 0.000 1.000 37 K CA 0.009 56.289 56.287 -0.011 0.000 0.943 37 K CB 0.769 33.244 32.500 -0.042 0.000 0.950 37 K HN 0.408 nan 8.250 nan 0.000 0.485 38 I N 2.239 122.714 120.570 -0.158 0.000 2.330 38 I HA 0.066 4.233 4.170 -0.005 0.000 0.286 38 I C 1.285 177.187 176.117 -0.359 0.000 1.025 38 I CA -0.325 60.780 61.300 -0.324 0.000 1.197 38 I CB 1.530 39.155 38.000 -0.625 0.000 1.358 38 I HN 0.650 nan 8.210 nan 0.000 0.467 39 A N 4.960 127.621 122.820 -0.265 0.000 1.940 39 A HA -0.131 4.186 4.320 -0.005 0.000 0.219 39 A C 2.127 179.549 177.584 -0.270 0.000 1.176 39 A CA 2.014 53.926 52.037 -0.210 0.000 0.631 39 A CB -0.678 18.241 19.000 -0.134 0.000 0.814 39 A HN 0.837 nan 8.150 nan 0.000 0.446 40 G N -1.572 106.971 108.800 -0.427 0.000 2.848 40 G HA2 0.213 4.170 3.960 -0.005 0.000 0.208 40 G HA3 0.213 4.170 3.960 -0.005 0.000 0.208 40 G C 0.622 175.233 174.900 -0.481 0.000 1.152 40 G CA 0.469 45.308 45.100 -0.434 0.000 0.789 40 G HN 0.430 nan 8.290 nan 0.000 0.531 41 M N 1.582 120.838 119.600 -0.574 0.000 2.261 41 M HA 0.448 4.926 4.480 -0.005 0.000 0.350 41 M C 0.494 176.704 176.300 -0.150 0.000 1.343 41 M CA 0.213 55.263 55.300 -0.415 0.000 1.003 41 M CB -0.054 32.325 32.600 -0.369 0.000 1.848 41 M HN 0.262 nan 8.290 nan 0.000 0.456 42 G N 4.181 112.965 108.800 -0.027 0.000 2.337 42 G HA2 0.081 4.038 3.960 -0.005 0.000 0.298 42 G HA3 0.081 4.038 3.960 -0.005 0.000 0.298 42 G C -0.408 174.492 174.900 0.001 0.000 1.335 42 G CA -0.209 44.885 45.100 -0.010 0.000 0.875 42 G HN 0.875 nan 8.290 nan 0.000 0.579 43 K N -0.547 119.804 120.400 -0.082 0.000 2.044 43 K HA -0.153 4.164 4.320 -0.005 0.000 0.210 43 K C 1.727 178.169 176.600 -0.264 0.000 1.049 43 K CA 2.513 58.637 56.287 -0.272 0.000 0.927 43 K CB -0.201 32.146 32.500 -0.255 0.000 0.713 43 K HN 0.399 nan 8.250 nan 0.000 0.443 44 D N -0.380 119.973 120.400 -0.078 0.000 2.117 44 D HA -0.175 4.462 4.640 -0.005 0.000 0.198 44 D C 1.539 177.866 176.300 0.045 0.000 0.982 44 D CA 1.057 55.050 54.000 -0.011 0.000 0.828 44 D CB -0.457 40.357 40.800 0.023 0.000 0.967 44 D HN 0.450 nan 8.370 nan 0.000 0.464 45 W N 1.837 123.081 121.300 -0.093 0.000 2.381 45 W HA -0.055 4.603 4.660 -0.004 0.000 0.301 45 W C 2.353 178.817 176.519 -0.090 0.000 1.205 45 W CA 2.125 59.420 57.345 -0.084 0.000 1.285 45 W CB -0.101 29.303 29.460 -0.093 0.000 1.133 45 W HN -0.041 nan 8.180 nan 0.000 0.521 46 A N -0.586 122.339 122.820 0.174 0.000 1.873 46 A HA -0.205 4.112 4.320 -0.005 0.000 0.215 46 A C 1.682 179.241 177.584 -0.042 0.000 1.186 46 A CA 1.886 53.939 52.037 0.027 0.000 0.616 46 A CB -1.385 17.685 19.000 0.117 0.000 0.823 46 A HN 0.592 nan 8.150 nan 0.000 0.442 47 H N -0.826 118.201 119.070 -0.071 0.000 2.387 47 H HA -0.112 4.442 4.556 -0.005 0.000 0.299 47 H C 2.206 177.441 175.328 -0.155 0.000 1.090 47 H CA 1.361 57.357 56.048 -0.085 0.000 1.332 47 H CB 0.122 29.871 29.762 -0.021 0.000 1.386 47 H HN 0.528 nan 8.280 nan 0.000 0.516 48 K N 0.984 121.335 120.400 -0.081 0.000 2.001 48 K HA -0.062 4.256 4.320 -0.005 0.000 0.208 48 K C 0.646 177.062 176.600 -0.307 0.000 1.048 48 K CA 1.208 57.387 56.287 -0.179 0.000 0.932 48 K CB 0.136 32.514 32.500 -0.202 0.000 0.715 48 K HN 0.073 nan 8.250 nan 0.000 0.437 52 T N 1.539 115.887 114.554 -0.344 0.000 2.788 52 T HA 0.006 4.353 4.350 -0.005 0.000 0.268 52 T C 1.854 176.458 174.700 -0.159 0.000 1.044 52 T CA 2.099 64.063 62.100 -0.227 0.000 1.139 52 T CB -0.654 68.139 68.868 -0.124 0.000 0.867 52 T HN 0.739 nan 8.240 nan 0.000 0.454 53 G N 0.330 109.028 108.800 -0.170 0.000 2.446 53 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.217 53 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.217 53 G C 2.009 176.864 174.900 -0.075 0.000 1.168 53 G CA 1.080 46.110 45.100 -0.116 0.000 0.771 53 G HN 0.588 nan 8.290 nan 0.000 0.551 54 C N 0.236 119.477 119.300 -0.098 0.000 2.429 54 C HA -0.007 4.450 4.460 -0.005 0.000 0.277 54 C C 2.586 177.652 174.990 0.127 0.000 1.262 54 C CA 1.426 60.449 59.018 0.009 0.000 1.733 54 C CB -1.389 26.373 27.740 0.038 0.000 2.010 54 C HN 0.639 nan 8.230 nan 0.000 0.483 55 H N -0.195 118.875 119.070 -0.001 0.000 2.352 55 H HA -0.150 4.404 4.556 -0.003 0.000 0.299 55 H C 2.345 177.667 175.328 -0.010 0.000 1.097 55 H CA 1.566 57.615 56.048 0.003 0.000 1.311 55 H CB -0.082 29.685 29.762 0.009 0.000 1.377 55 H HN 0.394 nan 8.280 nan 0.000 0.504 56 K N 1.460 121.927 120.400 0.111 0.000 2.057 56 K HA -0.154 4.163 4.320 -0.005 0.000 0.206 56 K C 1.886 178.504 176.600 0.029 0.000 1.050 56 K CA 1.274 57.589 56.287 0.046 0.000 0.935 56 K CB -0.037 32.471 32.500 0.013 0.000 0.715 56 K HN 0.393 nan 8.250 nan 0.000 0.439 57 E N -0.416 119.799 120.200 0.024 0.000 2.077 57 E HA -0.128 4.219 4.350 -0.005 0.000 0.193 57 E C 1.783 178.395 176.600 0.019 0.000 0.989 57 E CA 1.167 57.576 56.400 0.014 0.000 0.800 57 E CB 0.073 29.777 29.700 0.007 0.000 0.746 57 E HN 0.177 nan 8.360 nan 0.000 0.452 58 M N -1.364 118.255 119.600 0.032 0.000 2.541 58 M HA 0.145 4.622 4.480 -0.005 0.000 0.252 58 M C 1.355 177.661 176.300 0.009 0.000 1.125 58 M CA 0.796 56.109 55.300 0.022 0.000 1.091 58 M CB -0.019 32.600 32.600 0.032 0.000 1.420 58 M HN 0.223 nan 8.290 nan 0.000 0.486 59 G N 2.066 110.873 108.800 0.012 0.000 2.179 59 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.257 59 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.257 59 G C 0.020 174.906 174.900 -0.022 0.000 1.010 59 G CA 0.414 45.513 45.100 -0.002 0.000 0.736 59 G HN 0.460 nan 8.290 nan 0.000 0.513 60 K N -0.601 119.778 120.400 -0.036 0.000 2.464 60 K HA 0.671 4.988 4.320 -0.005 0.000 0.253 60 K C 0.340 176.818 176.600 -0.204 0.000 0.933 60 K CA -0.298 55.932 56.287 -0.094 0.000 0.801 60 K CB 2.358 34.804 32.500 -0.090 0.000 1.271 60 K HN 1.528 nan 8.250 nan 0.000 0.430 61 G N 2.478 111.102 108.800 -0.293 0.000 2.662 61 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.686 61 G HA3 -0.123 3.834 3.960 -0.005 0.000 0.686 61 G C -3.042 171.648 174.900 -0.349 0.000 1.271 61 G CA -1.240 43.497 45.100 -0.604 0.000 0.816 61 G HN 0.379 nan 8.290 nan 0.000 0.608 62 P HA 0.263 nan 4.420 nan 0.000 0.271 62 P C 0.735 178.154 177.300 0.199 0.000 1.220 62 P CA 0.741 63.873 63.100 0.053 0.000 0.768 62 P CB 1.089 32.839 31.700 0.084 0.000 0.848 63 T N -1.134 113.474 114.554 0.091 0.000 3.004 63 T HA 0.241 4.589 4.350 -0.005 0.000 0.266 63 T C 0.403 175.115 174.700 0.020 0.000 0.986 63 T CA -0.145 61.994 62.100 0.065 0.000 0.902 63 T CB 0.108 69.003 68.868 0.045 0.000 1.118 63 T HN 0.087 nan 8.240 nan 0.000 0.522 64 K N 0.880 121.295 120.400 0.025 0.000 2.123 64 K HA 0.619 4.936 4.320 -0.005 0.000 0.259 64 K C 1.040 177.663 176.600 0.038 0.000 0.960 64 K CA -0.931 55.367 56.287 0.018 0.000 0.872 64 K CB 0.533 33.044 32.500 0.019 0.000 1.079 64 K HN 0.066 nan 8.250 nan 0.000 0.440 65 C N 0.514 119.843 119.300 0.048 0.000 2.376 65 C HA -0.133 4.325 4.460 -0.005 0.000 0.275 65 C C 2.342 177.428 174.990 0.159 0.000 1.200 65 C CA 1.460 60.555 59.018 0.128 0.000 1.756 65 C CB -1.164 26.635 27.740 0.098 0.000 2.050 65 C HN 1.003 nan 8.230 nan 0.000 0.460 66 G N -0.188 108.671 108.800 0.098 0.000 2.598 66 G HA2 -0.080 3.877 3.960 -0.005 0.000 0.215 66 G HA3 -0.080 3.877 3.960 -0.005 0.000 0.215 66 G C 1.464 176.403 174.900 0.067 0.000 1.131 66 G CA 0.278 45.432 45.100 0.090 0.000 0.785 66 G HN 0.727 nan 8.290 nan 0.000 0.539 67 E N -0.799 119.432 120.200 0.052 0.000 2.285 67 E HA -0.017 4.330 4.350 -0.005 0.000 0.194 67 E C 2.014 178.632 176.600 0.031 0.000 0.997 67 E CA 0.453 56.874 56.400 0.035 0.000 0.845 67 E CB 0.055 29.772 29.700 0.029 0.000 0.782 67 E HN 0.456 nan 8.360 nan 0.000 0.491 68 C N -0.344 118.964 119.300 0.013 0.000 2.469 68 C HA 0.086 4.543 4.460 -0.005 0.000 0.309 68 C C 0.978 175.898 174.990 -0.117 0.000 1.385 68 C CA -0.308 58.669 59.018 -0.067 0.000 1.890 68 C CB -0.289 27.353 27.740 -0.164 0.000 2.245 68 C HN 0.364 nan 8.230 nan 0.000 0.530 69 H N 3.015 122.127 119.070 0.070 0.000 3.109 69 H HA 0.335 4.888 4.556 -0.004 0.000 0.266 69 H C 0.076 175.433 175.328 0.047 0.000 1.334 69 H CA 0.744 56.830 56.048 0.062 0.000 1.456 69 H CB -0.338 29.461 29.762 0.063 0.000 1.587 69 H HN 0.673 nan 8.280 nan 0.000 0.500 70 K N 0.000 120.469 120.400 0.115 0.000 2.780 70 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 70 K CA 0.000 56.334 56.287 0.078 0.000 0.838 70 K CB 0.000 32.536 32.500 0.059 0.000 1.064 70 K HN 0.000 nan 8.250 nan 0.000 0.543