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 1va7_1_D DATA FIRST_RESID 3 DATA SEQUENCE DPKFEAAYDF PGSGSSSELP LKKGDIVFIS RDEPSGWSLA KLLDGSKEGW DATA SEQUENCE VPTAYMTPYK 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.436 176.300 0.227 0.000 2.045 3 D CA 0.000 54.017 54.000 0.028 0.000 0.868 3 D CB 0.000 40.760 40.800 -0.066 0.000 0.688 4 P HA 0.448 nan 4.420 nan 0.000 0.281 4 P C -1.103 176.444 177.300 0.411 0.000 1.249 4 P CA -0.548 62.732 63.100 0.301 0.000 0.810 4 P CB 1.021 32.885 31.700 0.274 0.000 1.008 5 K N 1.520 122.017 120.400 0.162 0.000 2.206 5 K HA 0.532 4.835 4.320 -0.028 0.000 0.264 5 K C -0.693 175.868 176.600 -0.065 0.000 0.967 5 K CA -0.324 55.989 56.287 0.044 0.000 0.844 5 K CB 1.083 33.528 32.500 -0.092 0.000 1.099 5 K HN 0.347 nan 8.250 nan 0.000 0.441 6 F N 0.767 120.710 119.950 -0.012 0.000 2.546 6 F HA 0.290 4.801 4.527 -0.027 0.000 0.320 6 F C 0.345 176.142 175.800 -0.006 0.000 1.076 6 F CA -0.846 57.178 58.000 0.041 0.000 0.928 6 F CB 2.036 41.068 39.000 0.053 0.000 1.189 6 F HN 0.417 nan 8.300 nan 0.000 0.465 7 E N 1.442 121.767 120.200 0.209 0.000 2.166 7 E HA 0.622 4.956 4.350 -0.028 0.000 0.275 7 E C -1.016 175.673 176.600 0.149 0.000 0.941 7 E CA -0.922 55.554 56.400 0.126 0.000 0.784 7 E CB 1.597 31.394 29.700 0.161 0.000 1.115 7 E HN 0.717 nan 8.360 nan 0.000 0.399 8 A N 3.117 126.003 122.820 0.109 0.000 2.451 8 A HA 0.384 4.688 4.320 -0.028 0.000 0.266 8 A C 0.620 178.243 177.584 0.066 0.000 1.119 8 A CA 0.563 52.678 52.037 0.129 0.000 0.786 8 A CB 0.652 19.728 19.000 0.126 0.000 1.061 8 A HN 0.739 nan 8.150 nan 0.000 0.503 9 A N 2.798 125.655 122.820 0.062 0.000 2.169 9 A HA 0.475 4.778 4.320 -0.028 0.000 0.210 9 A C 0.208 177.561 177.584 -0.384 0.000 1.168 9 A CA 0.583 52.543 52.037 -0.128 0.000 0.813 9 A CB 0.113 19.052 19.000 -0.100 0.000 0.861 9 A HN 0.778 nan 8.150 nan 0.000 0.481 10 Y N -0.364 119.759 120.300 -0.295 0.000 2.545 10 Y HA 0.424 4.968 4.550 -0.010 0.000 0.348 10 Y C -0.812 174.907 175.900 -0.302 0.000 1.002 10 Y CA -1.562 56.255 58.100 -0.472 0.000 1.039 10 Y CB 0.981 38.776 38.460 -1.108 0.000 1.271 10 Y HN -0.025 nan 8.280 nan 0.000 0.467 11 D N 1.614 122.020 120.400 0.009 0.000 2.472 11 D HA 0.014 4.637 4.640 -0.028 0.000 0.237 11 D C -0.992 175.479 176.300 0.285 0.000 1.141 11 D CA 0.845 54.913 54.000 0.114 0.000 0.875 11 D CB 0.349 41.199 40.800 0.082 0.000 1.192 11 D HN 0.378 nan 8.370 nan 0.000 0.450 12 F N 3.989 124.065 119.950 0.211 0.000 2.809 12 F HA 0.320 4.827 4.527 -0.033 0.000 0.369 12 F C -2.127 173.786 175.800 0.189 0.000 1.225 12 F CA -2.301 55.880 58.000 0.302 0.000 1.201 12 F CB 1.590 40.827 39.000 0.394 0.000 1.527 12 F HN 0.101 nan 8.300 nan 0.000 0.565 13 P HA 0.166 nan 4.420 nan 0.000 0.229 13 P C 1.009 178.034 177.300 -0.459 0.000 1.160 13 P CA 1.482 64.445 63.100 -0.229 0.000 0.777 13 P CB 0.071 31.713 31.700 -0.096 0.000 0.814 14 G N 0.492 108.766 108.800 -0.877 0.000 2.601 14 G HA2 -0.259 3.684 3.960 -0.028 0.000 0.252 14 G HA3 -0.259 3.684 3.960 -0.028 0.000 0.252 14 G C 0.869 175.620 174.900 -0.249 0.000 1.294 14 G CA 0.541 45.146 45.100 -0.824 0.000 0.912 14 G HN 0.422 nan 8.290 nan 0.000 0.574 15 S N -1.437 114.193 115.700 -0.117 0.000 2.520 15 S HA 0.485 4.938 4.470 -0.028 0.000 0.219 15 S C 2.041 176.619 174.600 -0.037 0.000 1.028 15 S CA 1.333 59.510 58.200 -0.039 0.000 0.921 15 S CB 0.901 64.107 63.200 0.010 0.000 0.844 15 S HN 2.916 nan 8.310 nan 0.000 0.495 16 G N 0.918 109.691 108.800 -0.046 0.000 2.211 16 G HA2 -0.205 3.738 3.960 -0.028 0.000 0.201 16 G HA3 -0.205 3.738 3.960 -0.028 0.000 0.201 16 G C 0.110 175.005 174.900 -0.009 0.000 0.997 16 G CA 0.089 45.173 45.100 -0.027 0.000 0.652 16 G HN 0.838 nan 8.290 nan 0.000 0.500 17 S N 0.648 116.346 115.700 -0.003 0.000 2.568 17 S HA 0.451 4.904 4.470 -0.028 0.000 0.282 17 S C 1.851 176.464 174.600 0.021 0.000 1.338 17 S CA 0.949 59.152 58.200 0.005 0.000 1.045 17 S CB 0.846 64.043 63.200 -0.004 0.000 0.873 17 S HN 1.362 nan 8.310 nan 0.000 0.516 18 S N 2.872 118.583 115.700 0.019 0.000 2.562 18 S HA 0.044 4.497 4.470 -0.028 0.000 0.221 18 S C 1.487 176.114 174.600 0.045 0.000 0.975 18 S CA 0.343 58.560 58.200 0.028 0.000 0.918 18 S CB 0.004 63.215 63.200 0.018 0.000 0.772 18 S HN 0.528 nan 8.310 nan 0.000 0.531 19 S N 1.198 116.930 115.700 0.054 0.000 2.527 19 S HA 0.178 4.631 4.470 -0.028 0.000 0.222 19 S C 0.400 175.097 174.600 0.161 0.000 0.985 19 S CA 0.157 58.421 58.200 0.108 0.000 0.921 19 S CB 0.007 63.248 63.200 0.068 0.000 0.772 19 S HN 0.636 nan 8.310 nan 0.000 0.529 20 E N 0.503 120.780 120.200 0.128 0.000 2.214 20 E HA 0.449 4.783 4.350 -0.028 0.000 0.274 20 E C -1.187 175.546 176.600 0.221 0.000 0.977 20 E CA -0.526 56.011 56.400 0.229 0.000 0.827 20 E CB 1.348 31.195 29.700 0.245 0.000 1.130 20 E HN -0.006 nan 8.360 nan 0.000 0.394 21 L N 4.754 126.162 121.223 0.309 0.000 2.295 21 L HA 0.417 4.741 4.340 -0.028 0.000 0.281 21 L C -2.598 174.491 176.870 0.364 0.000 1.018 21 L CA -1.995 52.989 54.840 0.239 0.000 0.841 21 L CB 1.013 43.173 42.059 0.168 0.000 1.218 21 L HN 0.290 nan 8.230 nan 0.000 0.424 22 P HA 0.243 nan 4.420 nan 0.000 0.271 22 P C -1.066 176.359 177.300 0.209 0.000 1.220 22 P CA 0.184 63.383 63.100 0.164 0.000 0.768 22 P CB 0.661 32.378 31.700 0.029 0.000 0.848 23 L N 3.160 124.556 121.223 0.289 0.000 2.319 23 L HA 0.561 4.885 4.340 -0.028 0.000 0.267 23 L C 0.594 177.562 176.870 0.165 0.000 1.011 23 L CA -1.039 53.939 54.840 0.230 0.000 0.818 23 L CB 1.569 43.807 42.059 0.298 0.000 1.316 23 L HN 0.148 nan 8.230 nan 0.000 0.432 24 K N 0.841 121.306 120.400 0.107 0.000 2.245 24 K HA 0.406 4.709 4.320 -0.028 0.000 0.234 24 K C -0.754 175.884 176.600 0.064 0.000 1.021 24 K CA -0.915 55.417 56.287 0.075 0.000 0.898 24 K CB 1.367 33.892 32.500 0.041 0.000 1.163 24 K HN 0.366 nan 8.250 nan 0.000 0.459 25 K N -0.031 120.387 120.400 0.030 0.000 2.350 25 K HA 0.182 4.486 4.320 -0.028 0.000 0.279 25 K C 0.584 177.183 176.600 -0.001 0.000 1.027 25 K CA 1.108 57.395 56.287 -0.000 0.000 0.969 25 K CB 0.138 32.612 32.500 -0.044 0.000 0.954 25 K HN 0.740 nan 8.250 nan 0.000 0.474 26 G N 2.924 111.724 108.800 0.001 0.000 2.175 26 G HA2 -0.213 3.731 3.960 -0.028 0.000 0.244 26 G HA3 -0.213 3.731 3.960 -0.028 0.000 0.244 26 G C -0.306 174.585 174.900 -0.015 0.000 0.982 26 G CA 0.105 45.205 45.100 0.001 0.000 0.641 26 G HN 0.708 nan 8.290 nan 0.000 0.527 27 D N 0.250 120.646 120.400 -0.005 0.000 2.423 27 D HA 0.517 5.140 4.640 -0.028 0.000 0.238 27 D C 0.780 177.039 176.300 -0.069 0.000 1.142 27 D CA 0.480 54.464 54.000 -0.026 0.000 0.884 27 D CB 0.737 41.548 40.800 0.018 0.000 1.199 27 D HN 0.365 nan 8.370 nan 0.000 0.438 28 I N 1.744 122.226 120.570 -0.145 0.000 2.436 28 I HA 0.361 4.515 4.170 -0.028 0.000 0.289 28 I C -0.160 175.813 176.117 -0.240 0.000 1.010 28 I CA -0.869 60.279 61.300 -0.254 0.000 1.098 28 I CB 1.621 39.324 38.000 -0.495 0.000 1.266 28 I HN 0.097 nan 8.210 nan 0.000 0.434 29 V N 1.895 121.694 119.914 -0.193 0.000 3.167 29 V HA 0.624 4.727 4.120 -0.028 0.000 0.310 29 V C -0.981 174.991 176.094 -0.203 0.000 1.207 29 V CA -0.858 61.335 62.300 -0.179 0.000 1.059 29 V CB 2.110 33.924 31.823 -0.015 0.000 1.079 29 V HN 0.399 nan 8.190 nan 0.000 0.446 30 F N 0.818 120.804 119.950 0.060 0.000 2.403 30 F HA 0.752 5.262 4.527 -0.028 0.000 0.326 30 F C 0.337 176.168 175.800 0.053 0.000 1.081 30 F CA -1.031 57.023 58.000 0.089 0.000 1.041 30 F CB 1.416 40.440 39.000 0.040 0.000 1.234 30 F HN 0.319 nan 8.300 nan 0.000 0.503 31 I N 1.339 122.080 120.570 0.286 0.000 2.478 31 I HA 0.153 4.306 4.170 -0.028 0.000 0.287 31 I C 0.264 176.402 176.117 0.036 0.000 1.042 31 I CA -0.233 61.088 61.300 0.036 0.000 1.067 31 I CB 2.195 40.035 38.000 -0.266 0.000 1.233 31 I HN 0.719 nan 8.210 nan 0.000 0.431 32 S N 6.021 121.703 115.700 -0.031 0.000 2.468 32 S HA 0.293 4.746 4.470 -0.028 0.000 0.226 32 S C 0.772 175.348 174.600 -0.040 0.000 1.051 32 S CA -0.099 58.078 58.200 -0.037 0.000 0.943 32 S CB 0.435 63.590 63.200 -0.074 0.000 0.810 32 S HN 0.664 nan 8.310 nan 0.000 0.509 33 R N 1.110 121.568 120.500 -0.069 0.000 2.621 33 R HA 0.550 4.873 4.340 -0.028 0.000 0.284 33 R C -1.936 174.398 176.300 0.057 0.000 0.998 33 R CA -0.600 55.501 56.100 0.001 0.000 0.895 33 R CB 1.529 31.844 30.300 0.026 0.000 1.195 33 R HN 0.278 nan 8.270 nan 0.000 0.450 34 D N 2.108 122.558 120.400 0.083 0.000 2.256 34 D HA 0.254 4.877 4.640 -0.028 0.000 0.246 34 D C -0.432 175.957 176.300 0.148 0.000 1.042 34 D CA -0.416 53.649 54.000 0.109 0.000 0.841 34 D CB 2.411 43.225 40.800 0.023 0.000 1.223 34 D HN 0.324 nan 8.370 nan 0.000 0.470 35 E N 1.173 121.480 120.200 0.177 0.000 2.263 35 E HA 0.245 4.578 4.350 -0.028 0.000 0.264 35 E C -1.580 175.047 176.600 0.045 0.000 0.923 35 E CA -1.771 54.694 56.400 0.108 0.000 0.802 35 E CB 2.542 32.285 29.700 0.071 0.000 1.228 35 E HN 0.123 nan 8.360 nan 0.000 0.417 36 P HA -0.130 nan 4.420 nan 0.000 0.223 36 P C 1.214 178.503 177.300 -0.018 0.000 1.151 36 P CA 0.942 64.040 63.100 -0.003 0.000 0.787 36 P CB 0.163 31.862 31.700 -0.003 0.000 0.788 37 S N -0.528 115.171 115.700 -0.003 0.000 2.420 37 S HA -0.016 4.437 4.470 -0.028 0.000 0.237 37 S C 1.744 176.307 174.600 -0.063 0.000 1.023 37 S CA 1.355 59.565 58.200 0.016 0.000 0.991 37 S CB -1.493 61.771 63.200 0.108 0.000 0.792 37 S HN 0.365 nan 8.310 nan 0.000 0.488 38 G N -0.979 107.759 108.800 -0.103 0.000 2.159 38 G HA2 -0.157 3.786 3.960 -0.028 0.000 0.170 38 G HA3 -0.157 3.786 3.960 -0.028 0.000 0.170 38 G C -0.369 174.301 174.900 -0.383 0.000 1.007 38 G CA -0.369 44.570 45.100 -0.269 0.000 0.672 38 G HN 0.457 nan 8.290 nan 0.000 0.507 39 W N 0.546 121.778 121.300 -0.115 0.000 2.639 39 W HA 0.764 5.417 4.660 -0.011 0.000 0.347 39 W C 0.302 176.927 176.519 0.176 0.000 1.067 39 W CA -0.759 56.562 57.345 -0.040 0.000 1.218 39 W CB 2.149 31.505 29.460 -0.173 0.000 1.393 39 W HN 0.106 nan 8.180 nan 0.000 0.557 40 S N 1.985 117.986 115.700 0.502 0.000 2.532 40 S HA 0.426 4.879 4.470 -0.028 0.000 0.299 40 S C -1.356 173.363 174.600 0.198 0.000 1.105 40 S CA -0.707 57.673 58.200 0.300 0.000 1.018 40 S CB 0.965 64.170 63.200 0.009 0.000 1.021 40 S HN 0.359 nan 8.310 nan 0.000 0.483 41 L N 4.330 125.435 121.223 -0.196 0.000 2.342 41 L HA 0.613 4.936 4.340 -0.028 0.000 0.285 41 L C 0.105 176.799 176.870 -0.293 0.000 1.095 41 L CA 0.198 54.647 54.840 -0.652 0.000 0.843 41 L CB -0.233 41.199 42.059 -1.046 0.000 1.201 41 L HN 0.719 nan 8.230 nan 0.000 0.445 42 A N 5.494 128.201 122.820 -0.190 0.000 2.312 42 A HA 0.698 5.002 4.320 -0.028 0.000 0.328 42 A C -0.504 177.060 177.584 -0.034 0.000 1.158 42 A CA -0.706 51.297 52.037 -0.058 0.000 0.821 42 A CB 0.788 19.790 19.000 0.002 0.000 1.170 42 A HN 0.658 nan 8.150 nan 0.000 0.490 43 K N 2.071 122.503 120.400 0.053 0.000 2.378 43 K HA 0.585 4.888 4.320 -0.028 0.000 0.252 43 K C -0.796 175.876 176.600 0.120 0.000 0.931 43 K CA -0.594 55.746 56.287 0.088 0.000 0.794 43 K CB 1.196 33.773 32.500 0.128 0.000 1.181 43 K HN 0.747 nan 8.250 nan 0.000 0.425 44 L N 4.497 125.766 121.223 0.076 0.000 2.479 44 L HA -0.003 4.320 4.340 -0.028 0.000 0.270 44 L C 1.635 178.555 176.870 0.085 0.000 1.236 44 L CA -0.008 54.854 54.840 0.038 0.000 0.823 44 L CB 0.225 42.301 42.059 0.027 0.000 1.098 44 L HN 0.726 nan 8.230 nan 0.000 0.500 45 L N 0.530 121.735 121.223 -0.030 0.000 2.141 45 L HA -0.165 4.159 4.340 -0.028 0.000 0.209 45 L C 1.860 178.831 176.870 0.168 0.000 1.094 45 L CA 0.936 55.776 54.840 0.001 0.000 0.763 45 L CB -0.492 41.466 42.059 -0.168 0.000 0.908 45 L HN 0.804 nan 8.230 nan 0.000 0.437 46 D N -0.432 120.018 120.400 0.084 0.000 2.349 46 D HA -0.016 4.607 4.640 -0.028 0.000 0.224 46 D C 1.471 177.818 176.300 0.078 0.000 1.029 46 D CA 0.837 54.882 54.000 0.075 0.000 0.879 46 D CB 0.010 40.833 40.800 0.038 0.000 0.906 46 D HN 0.263 nan 8.370 nan 0.000 0.528 47 G N 0.205 109.065 108.800 0.100 0.000 2.143 47 G HA2 -0.355 3.588 3.960 -0.028 0.000 0.249 47 G HA3 -0.355 3.588 3.960 -0.028 0.000 0.249 47 G C 1.122 176.045 174.900 0.039 0.000 0.981 47 G CA 0.932 46.076 45.100 0.073 0.000 0.665 47 G HN 0.660 nan 8.290 nan 0.000 0.528 48 S N -1.172 114.549 115.700 0.036 0.000 2.436 48 S HA 0.308 4.761 4.470 -0.028 0.000 0.228 48 S C 0.869 175.479 174.600 0.017 0.000 1.014 48 S CA 1.279 59.492 58.200 0.022 0.000 0.950 48 S CB 0.419 63.631 63.200 0.020 0.000 0.784 48 S HN 0.570 nan 8.310 nan 0.000 0.504 49 K N 0.553 120.966 120.400 0.021 0.000 2.498 49 K HA 0.495 4.799 4.320 -0.028 0.000 0.254 49 K C -1.511 175.095 176.600 0.009 0.000 0.933 49 K CA -0.372 55.924 56.287 0.015 0.000 0.806 49 K CB 2.521 35.035 32.500 0.023 0.000 1.301 49 K HN 0.243 nan 8.250 nan 0.000 0.432 50 E N 1.008 121.201 120.200 -0.013 0.000 2.234 50 E HA 0.659 4.992 4.350 -0.028 0.000 0.266 50 E C -1.167 175.390 176.600 -0.072 0.000 0.877 50 E CA -0.781 55.587 56.400 -0.053 0.000 0.758 50 E CB 1.867 31.518 29.700 -0.082 0.000 1.170 50 E HN 0.789 nan 8.360 nan 0.000 0.415 51 G N 2.854 111.590 108.800 -0.107 0.000 2.519 51 G HA2 0.253 4.196 3.960 -0.028 0.000 0.292 51 G HA3 0.253 4.196 3.960 -0.028 0.000 0.292 51 G C -1.897 172.964 174.900 -0.066 0.000 1.507 51 G CA -1.034 44.014 45.100 -0.086 0.000 0.806 51 G HN 0.422 nan 8.290 nan 0.000 0.523 52 W N 0.206 121.512 121.300 0.010 0.000 2.202 52 W HA 0.509 5.155 4.660 -0.025 0.000 0.332 52 W C 0.746 177.358 176.519 0.154 0.000 1.263 52 W CA 0.098 57.459 57.345 0.027 0.000 1.223 52 W CB 1.548 30.900 29.460 -0.179 0.000 1.128 52 W HN 0.541 nan 8.180 nan 0.000 0.573 53 V N 0.686 120.880 119.914 0.466 0.000 3.078 53 V HA 0.648 4.751 4.120 -0.028 0.000 0.311 53 V C -2.809 173.256 176.094 -0.048 0.000 1.138 53 V CA -3.605 58.752 62.300 0.096 0.000 1.007 53 V CB 1.892 33.713 31.823 -0.004 0.000 1.045 53 V HN 0.284 nan 8.190 nan 0.000 0.432 54 P HA 0.235 nan 4.420 nan 0.000 0.265 54 P C 0.896 177.903 177.300 -0.488 0.000 1.222 54 P CA 0.383 62.919 63.100 -0.942 0.000 0.767 54 P CB 0.635 31.480 31.700 -1.426 0.000 0.801 55 T N 2.678 117.023 114.554 -0.349 0.000 2.778 55 T HA -0.242 4.092 4.350 -0.028 0.000 0.269 55 T C 1.777 176.400 174.700 -0.128 0.000 1.050 55 T CA 2.064 64.054 62.100 -0.184 0.000 1.137 55 T CB -0.389 68.392 68.868 -0.146 0.000 0.860 55 T HN 0.429 nan 8.240 nan 0.000 0.468 56 A N 0.412 123.106 122.820 -0.209 0.000 1.972 56 A HA -0.065 4.238 4.320 -0.028 0.000 0.219 56 A C 1.758 179.448 177.584 0.176 0.000 1.169 56 A CA 1.070 53.063 52.037 -0.074 0.000 0.635 56 A CB -0.687 18.199 19.000 -0.190 0.000 0.810 56 A HN 0.535 nan 8.150 nan 0.000 0.446 57 Y N -0.740 119.536 120.300 -0.040 0.000 2.578 57 Y HA 0.203 4.734 4.550 -0.032 0.000 0.297 57 Y C 0.731 176.720 175.900 0.148 0.000 1.176 57 Y CA -0.241 57.935 58.100 0.128 0.000 1.315 57 Y CB -0.290 38.220 38.460 0.084 0.000 1.031 57 Y HN 0.185 nan 8.280 nan 0.000 0.524 58 M N 0.161 119.908 119.600 0.245 0.000 2.149 58 M HA 0.291 4.754 4.480 -0.028 0.000 0.342 58 M C 0.038 176.531 176.300 0.323 0.000 1.068 58 M CA -0.010 55.433 55.300 0.238 0.000 0.991 58 M CB 1.625 34.273 32.600 0.080 0.000 1.596 58 M HN -0.093 nan 8.290 nan 0.000 0.439 59 T N 4.301 119.073 114.554 0.363 0.000 2.861 59 T HA 0.620 4.953 4.350 -0.028 0.000 0.287 59 T C -2.699 172.116 174.700 0.192 0.000 1.003 59 T CA -1.711 60.561 62.100 0.287 0.000 0.977 59 T CB 1.740 70.703 68.868 0.158 0.000 0.996 59 T HN 0.277 nan 8.240 nan 0.000 0.448 60 P HA 0.050 nan 4.420 nan 0.000 0.263 60 P C -1.371 175.844 177.300 -0.142 0.000 1.175 60 P CA 0.031 62.906 63.100 -0.375 0.000 0.761 60 P CB -0.002 31.542 31.700 -0.259 0.000 0.794 61 Y N 4.147 124.272 120.300 -0.292 0.000 2.320 61 Y HA 0.560 5.093 4.550 -0.029 0.000 0.324 61 Y C 0.237 176.062 175.900 -0.125 0.000 1.190 61 Y CA 0.146 58.151 58.100 -0.158 0.000 1.215 61 Y CB 0.887 39.261 38.460 -0.144 0.000 1.221 61 Y HN 0.256 nan 8.280 nan 0.000 0.486 62 K N 0.000 119.803 120.400 -0.996 0.000 2.780 62 K HA 0.000 4.303 4.320 -0.028 0.000 0.191 62 K CA 0.000 55.755 56.287 -0.887 0.000 0.838 62 K CB 0.000 32.270 32.500 -0.383 0.000 1.064 62 K HN 0.000 nan 8.250 nan 0.000 0.543