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 2h1k_1_B DATA FIRST_RESID 1 DATA SEQUENCE NKRTRTAYTR AQLLELEKEF LFNKYISRPR RVELAVMLNL TERHIKIWFQ DATA SEQUENCE NRRMKWKKEE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.509 175.510 -0.001 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 1 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 2 K N 0.084 120.483 120.400 -0.001 0.000 2.267 2 K HA 0.731 5.051 4.320 -0.000 0.000 0.236 2 K C 0.093 176.691 176.600 -0.004 0.000 1.030 2 K CA -0.759 55.527 56.287 -0.002 0.000 0.930 2 K CB 1.579 34.078 32.500 -0.001 0.000 1.182 2 K HN 0.469 nan 8.250 nan 0.000 0.474 3 R N 0.720 121.215 120.500 -0.008 0.000 2.644 3 R HA -0.034 4.306 4.340 -0.000 0.000 0.265 3 R C -0.312 175.984 176.300 -0.007 0.000 0.985 3 R CA 0.673 56.766 56.100 -0.011 0.000 1.097 3 R CB -0.020 30.266 30.300 -0.024 0.000 0.931 3 R HN 0.550 nan 8.270 nan 0.000 0.419 4 T N 3.664 118.215 114.554 -0.005 0.000 2.916 4 T HA 0.011 4.361 4.350 -0.000 0.000 0.303 4 T C 0.545 175.242 174.700 -0.005 0.000 1.025 4 T CA -0.151 61.947 62.100 -0.005 0.000 1.142 4 T CB 0.416 69.282 68.868 -0.003 0.000 0.947 4 T HN 0.397 nan 8.240 nan 0.000 0.544 5 R N 2.590 123.084 120.500 -0.010 0.000 2.484 5 R HA 0.088 4.428 4.340 -0.000 0.000 0.293 5 R C -0.207 176.064 176.300 -0.048 0.000 1.023 5 R CA -0.010 56.081 56.100 -0.015 0.000 1.037 5 R CB 0.131 30.424 30.300 -0.011 0.000 0.951 5 R HN 0.586 nan 8.270 nan 0.000 0.418 6 T N 3.064 117.568 114.554 -0.083 0.000 2.897 6 T HA 0.354 4.704 4.350 -0.000 0.000 0.294 6 T C -0.264 174.229 174.700 -0.345 0.000 1.004 6 T CA -0.294 61.672 62.100 -0.223 0.000 1.106 6 T CB 1.488 70.164 68.868 -0.320 0.000 0.949 6 T HN 0.670 nan 8.240 nan 0.000 0.520 7 A N 3.156 125.792 122.820 -0.307 0.000 2.316 7 A HA 0.588 4.908 4.320 -0.000 0.000 0.324 7 A C -0.765 176.687 177.584 -0.221 0.000 1.375 7 A CA -0.705 51.211 52.037 -0.201 0.000 0.882 7 A CB -0.145 18.801 19.000 -0.090 0.000 1.152 7 A HN 0.754 nan 8.150 nan 0.000 0.512 8 Y N 1.175 121.471 120.300 -0.007 0.000 2.379 8 Y HA 0.349 4.899 4.550 0.000 0.000 0.337 8 Y C 1.707 177.582 175.900 -0.042 0.000 1.238 8 Y CA 0.621 58.695 58.100 -0.043 0.000 1.405 8 Y CB 0.793 39.228 38.460 -0.043 0.000 1.310 8 Y HN 0.691 nan 8.280 nan 0.000 0.569 9 T N -0.009 114.619 114.554 0.124 0.000 2.922 9 T HA 0.314 4.664 4.350 -0.000 0.000 0.285 9 T C 1.211 175.927 174.700 0.026 0.000 1.005 9 T CA -1.013 61.116 62.100 0.047 0.000 1.061 9 T CB 1.235 70.113 68.868 0.015 0.000 1.007 9 T HN 0.545 nan 8.240 nan 0.000 0.502 10 R N 1.567 122.074 120.500 0.011 0.000 2.119 10 R HA -0.145 4.195 4.340 -0.000 0.000 0.246 10 R C 2.627 178.909 176.300 -0.031 0.000 1.146 10 R CA 1.874 57.971 56.100 -0.006 0.000 0.962 10 R CB -1.762 28.536 30.300 -0.005 0.000 0.863 10 R HN 0.899 nan 8.270 nan 0.000 0.442 11 A N 1.301 124.104 122.820 -0.029 0.000 1.883 11 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 11 A C 2.223 179.759 177.584 -0.080 0.000 1.186 11 A CA 1.587 53.597 52.037 -0.044 0.000 0.624 11 A CB -0.477 18.504 19.000 -0.031 0.000 0.822 11 A HN 0.435 nan 8.150 nan 0.000 0.444 12 Q N -0.451 119.299 119.800 -0.084 0.000 2.084 12 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 12 Q C 2.086 177.908 176.000 -0.297 0.000 0.978 12 Q CA 1.401 57.110 55.803 -0.157 0.000 0.844 12 Q CB -0.345 28.336 28.738 -0.095 0.000 0.898 12 Q HN 0.669 nan 8.270 nan 0.000 0.426 13 L N 0.290 121.363 121.223 -0.249 0.000 2.093 13 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 13 L C 2.296 179.014 176.870 -0.253 0.000 1.085 13 L CA 0.842 55.497 54.840 -0.308 0.000 0.755 13 L CB -0.343 41.645 42.059 -0.118 0.000 0.904 13 L HN 0.276 nan 8.230 nan 0.000 0.435 14 L N -0.663 120.467 121.223 -0.155 0.000 2.046 14 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 14 L C 2.763 179.551 176.870 -0.137 0.000 1.077 14 L CA 1.042 55.814 54.840 -0.114 0.000 0.747 14 L CB -0.487 41.531 42.059 -0.067 0.000 0.896 14 L HN 0.286 nan 8.230 nan 0.000 0.432 15 E N 0.217 120.323 120.200 -0.158 0.000 2.077 15 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 15 E C 2.320 178.803 176.600 -0.195 0.000 0.989 15 E CA 1.119 57.440 56.400 -0.132 0.000 0.800 15 E CB -0.290 29.338 29.700 -0.120 0.000 0.746 15 E HN 0.479 nan 8.360 nan 0.000 0.452 16 L N 1.048 122.012 121.223 -0.432 0.000 2.027 16 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 16 L C 2.451 179.042 176.870 -0.465 0.000 1.074 16 L CA 1.072 55.457 54.840 -0.758 0.000 0.745 16 L CB -0.351 40.601 42.059 -1.846 0.000 0.898 16 L HN 0.024 nan 8.230 nan 0.000 0.433 17 E N 0.314 120.342 120.200 -0.288 0.000 2.077 17 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 17 E C 2.089 178.678 176.600 -0.019 0.000 0.989 17 E CA 1.164 57.562 56.400 -0.003 0.000 0.800 17 E CB -0.144 29.547 29.700 -0.013 0.000 0.746 17 E HN 0.377 nan 8.360 nan 0.000 0.452 18 K N 0.827 121.182 120.400 -0.076 0.000 2.063 18 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 18 K C 2.095 178.641 176.600 -0.089 0.000 1.048 18 K CA 1.671 57.891 56.287 -0.113 0.000 0.928 18 K CB 0.004 32.503 32.500 -0.002 0.000 0.713 18 K HN -0.121 nan 8.250 nan 0.000 0.442 19 E N -0.162 120.098 120.200 0.100 0.000 2.150 19 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 19 E C 1.566 178.354 176.600 0.313 0.000 0.985 19 E CA 0.911 57.478 56.400 0.278 0.000 0.814 19 E CB -0.253 29.646 29.700 0.333 0.000 0.752 19 E HN 0.343 nan 8.360 nan 0.000 0.466 20 F N 0.196 120.194 119.950 0.080 0.000 2.234 20 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 20 F C 1.848 177.568 175.800 -0.135 0.000 1.087 20 F CA 1.058 59.080 58.000 0.037 0.000 1.340 20 F CB -0.309 38.649 39.000 -0.070 0.000 1.031 20 F HN 0.199 nan 8.300 nan 0.000 0.500 21 L N -0.245 120.868 121.223 -0.183 0.000 1.989 21 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 21 L C 2.053 178.683 176.870 -0.400 0.000 1.071 21 L CA 2.122 56.719 54.840 -0.405 0.000 0.749 21 L CB -1.208 40.485 42.059 -0.610 0.000 0.890 21 L HN 0.076 nan 8.230 nan 0.000 0.431 22 F N -0.045 119.865 119.950 -0.066 0.000 2.186 22 F HA -0.002 4.525 4.527 -0.000 0.000 0.299 22 F C 0.930 176.676 175.800 -0.090 0.000 1.090 22 F CA 0.473 58.437 58.000 -0.060 0.000 1.307 22 F CB -0.554 38.436 39.000 -0.016 0.000 1.019 22 F HN 0.181 nan 8.300 nan 0.000 0.489 23 N N 0.477 119.213 118.700 0.060 0.000 2.500 23 N HA 0.097 4.837 4.740 -0.000 0.000 0.291 23 N C 0.178 175.606 175.510 -0.137 0.000 1.092 23 N CA -0.369 52.681 53.050 0.001 0.000 0.890 23 N CB 2.027 40.566 38.487 0.086 0.000 1.466 23 N HN -0.075 nan 8.380 nan 0.000 0.507 24 K N 0.991 121.189 120.400 -0.336 0.000 2.439 24 K HA 0.026 4.346 4.320 -0.000 0.000 0.197 24 K C -0.325 176.043 176.600 -0.388 0.000 1.041 24 K CA 0.972 56.854 56.287 -0.675 0.000 0.970 24 K CB 0.054 32.070 32.500 -0.806 0.000 0.773 24 K HN 0.524 nan 8.250 nan 0.000 0.479 25 Y N 0.239 120.551 120.300 0.020 0.000 2.421 25 Y HA 0.382 4.932 4.550 -0.000 0.000 0.339 25 Y C 0.119 175.959 175.900 -0.100 0.000 0.996 25 Y CA -1.359 56.747 58.100 0.009 0.000 1.046 25 Y CB 1.474 39.948 38.460 0.024 0.000 1.226 25 Y HN -0.161 nan 8.280 nan 0.000 0.445 26 I N -0.450 120.047 120.570 -0.121 0.000 2.797 26 I HA 0.788 4.958 4.170 -0.000 0.000 0.307 26 I C -0.087 175.981 176.117 -0.081 0.000 1.033 26 I CA -1.082 60.126 61.300 -0.155 0.000 1.071 26 I CB 2.089 39.882 38.000 -0.346 0.000 1.255 26 I HN 0.552 nan 8.210 nan 0.000 0.445 27 S N 3.169 118.839 115.700 -0.050 0.000 2.593 27 S HA 0.247 4.717 4.470 -0.000 0.000 0.269 27 S C 1.000 175.580 174.600 -0.035 0.000 1.334 27 S CA -0.532 57.652 58.200 -0.028 0.000 1.015 27 S CB 1.524 64.713 63.200 -0.019 0.000 0.912 27 S HN 0.890 nan 8.310 nan 0.000 0.541 28 R N 1.242 121.732 120.500 -0.015 0.000 2.091 28 R HA -0.069 4.271 4.340 -0.000 0.000 0.238 28 R C -1.004 175.290 176.300 -0.009 0.000 1.136 28 R CA 1.598 57.694 56.100 -0.008 0.000 0.959 28 R CB -1.553 28.749 30.300 0.003 0.000 0.856 28 R HN 0.551 nan 8.270 nan 0.000 0.437 29 P HA -0.106 nan 4.420 nan 0.000 0.217 29 P C 0.717 178.009 177.300 -0.013 0.000 1.151 29 P CA 1.127 64.222 63.100 -0.008 0.000 0.828 29 P CB -0.018 31.677 31.700 -0.008 0.000 0.788 30 R N 0.271 120.757 120.500 -0.024 0.000 2.090 30 R HA -0.030 4.310 4.340 -0.000 0.000 0.228 30 R C 2.325 178.605 176.300 -0.033 0.000 1.110 30 R CA 1.388 57.471 56.100 -0.029 0.000 0.973 30 R CB -1.023 29.251 30.300 -0.043 0.000 0.869 30 R HN -0.074 nan 8.270 nan 0.000 0.440 31 R N -0.181 120.290 120.500 -0.048 0.000 2.103 31 R HA -0.121 4.219 4.340 -0.000 0.000 0.242 31 R C 1.717 178.022 176.300 0.009 0.000 1.142 31 R CA 2.005 58.083 56.100 -0.035 0.000 0.960 31 R CB -0.273 30.010 30.300 -0.028 0.000 0.858 31 R HN 0.210 nan 8.270 nan 0.000 0.439 32 V N 0.768 120.688 119.914 0.010 0.000 2.379 32 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 32 V C 2.258 178.362 176.094 0.017 0.000 1.044 32 V CA 1.889 64.201 62.300 0.021 0.000 1.036 32 V CB -0.470 31.362 31.823 0.016 0.000 0.664 32 V HN 0.433 nan 8.190 nan 0.000 0.453 33 E N -0.055 120.149 120.200 0.007 0.000 2.110 33 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 33 E C 2.240 178.844 176.600 0.007 0.000 0.988 33 E CA 1.157 57.560 56.400 0.005 0.000 0.804 33 E CB -0.049 29.651 29.700 -0.001 0.000 0.745 33 E HN 0.523 nan 8.360 nan 0.000 0.458 34 L N -0.072 121.158 121.223 0.010 0.000 2.072 34 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 34 L C 2.561 179.439 176.870 0.012 0.000 1.079 34 L CA 0.858 55.705 54.840 0.010 0.000 0.752 34 L CB -0.357 41.716 42.059 0.023 0.000 0.906 34 L HN 0.188 nan 8.230 nan 0.000 0.436 35 A N -0.381 122.458 122.820 0.032 0.000 1.908 35 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 35 A C 2.252 179.853 177.584 0.028 0.000 1.181 35 A CA 1.897 53.962 52.037 0.046 0.000 0.627 35 A CB -0.751 18.294 19.000 0.074 0.000 0.818 35 A HN 0.231 nan 8.150 nan 0.000 0.445 36 V N -0.288 119.638 119.914 0.021 0.000 2.323 36 V HA -0.277 3.843 4.120 -0.000 0.000 0.244 36 V C 2.569 178.666 176.094 0.004 0.000 1.041 36 V CA 2.105 64.414 62.300 0.014 0.000 1.025 36 V CB -0.715 31.114 31.823 0.012 0.000 0.656 36 V HN 0.723 nan 8.190 nan 0.000 0.451 37 M N -0.407 119.193 119.600 -0.000 0.000 2.108 37 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 37 M C 1.860 178.150 176.300 -0.016 0.000 1.066 37 M CA 2.041 57.336 55.300 -0.008 0.000 1.107 37 M CB -0.114 32.480 32.600 -0.010 0.000 1.356 37 M HN 0.266 nan 8.290 nan 0.000 0.406 38 L N 0.309 121.519 121.223 -0.022 0.000 2.591 38 L HA 0.032 4.372 4.340 -0.000 0.000 0.228 38 L C 0.480 177.334 176.870 -0.027 0.000 1.133 38 L CA -0.094 54.724 54.840 -0.036 0.000 0.880 38 L CB -0.546 41.475 42.059 -0.063 0.000 1.033 38 L HN 0.521 nan 8.230 nan 0.000 0.450 39 N N 0.580 119.273 118.700 -0.013 0.000 2.746 39 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 39 N C -0.867 174.634 175.510 -0.015 0.000 1.055 39 N CA 0.588 53.634 53.050 -0.007 0.000 0.699 39 N CB -1.065 37.415 38.487 -0.012 0.000 0.919 39 N HN 0.290 nan 8.380 nan 0.000 0.548 40 L N -1.379 119.845 121.223 0.001 0.000 2.161 40 L HA 0.626 4.966 4.340 -0.000 0.000 0.248 40 L C 0.534 177.489 176.870 0.142 0.000 1.088 40 L CA -0.928 53.913 54.840 0.001 0.000 0.987 40 L CB 1.512 43.533 42.059 -0.064 0.000 1.563 40 L HN 0.021 nan 8.230 nan 0.000 0.472 41 T N -0.522 114.259 114.554 0.377 0.000 2.888 41 T HA 0.312 4.662 4.350 -0.000 0.000 0.284 41 T C 0.872 175.718 174.700 0.244 0.000 1.017 41 T CA 0.187 62.473 62.100 0.309 0.000 1.022 41 T CB 1.821 70.859 68.868 0.283 0.000 1.013 41 T HN 0.731 nan 8.240 nan 0.000 0.465 42 E N 2.166 122.450 120.200 0.139 0.000 2.147 42 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 42 E C 2.044 178.719 176.600 0.126 0.000 1.005 42 E CA 1.925 58.392 56.400 0.113 0.000 0.810 42 E CB -0.584 29.159 29.700 0.071 0.000 0.736 42 E HN 0.625 nan 8.360 nan 0.000 0.460 43 R N -0.897 119.656 120.500 0.089 0.000 2.081 43 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 43 R C 2.352 178.721 176.300 0.115 0.000 1.131 43 R CA 1.552 57.684 56.100 0.054 0.000 0.960 43 R CB -0.447 29.829 30.300 -0.039 0.000 0.856 43 R HN 0.671 nan 8.270 nan 0.000 0.436 44 H N 0.437 119.604 119.070 0.163 0.000 2.319 44 H HA -0.163 4.393 4.556 0.000 0.000 0.297 44 H C 2.278 177.780 175.328 0.289 0.000 1.097 44 H CA 2.009 58.206 56.048 0.248 0.000 1.285 44 H CB -0.192 29.739 29.762 0.283 0.000 1.368 44 H HN 0.274 nan 8.280 nan 0.000 0.495 45 I N 0.731 121.529 120.570 0.379 0.000 2.202 45 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 45 I C 2.734 179.102 176.117 0.418 0.000 1.091 45 I CA 1.169 62.686 61.300 0.362 0.000 1.368 45 I CB -0.212 37.932 38.000 0.240 0.000 1.058 45 I HN 0.138 nan 8.210 nan 0.000 0.410 46 K N 1.367 121.929 120.400 0.271 0.000 2.103 46 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 46 K C 2.059 178.816 176.600 0.261 0.000 1.048 46 K CA 1.475 57.899 56.287 0.228 0.000 0.930 46 K CB 0.073 32.656 32.500 0.139 0.000 0.716 46 K HN 0.188 nan 8.250 nan 0.000 0.444 47 I N -0.000 120.718 120.570 0.247 0.000 2.286 47 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 47 I C 2.233 178.477 176.117 0.212 0.000 1.104 47 I CA 0.953 62.372 61.300 0.199 0.000 1.397 47 I CB -1.456 36.648 38.000 0.174 0.000 1.072 47 I HN 0.404 nan 8.210 nan 0.000 0.417 48 W N 1.770 123.142 121.300 0.120 0.000 2.318 48 W HA -0.272 4.388 4.660 0.000 0.000 0.313 48 W C 2.395 178.843 176.519 -0.119 0.000 1.221 48 W CA 1.723 59.054 57.345 -0.023 0.000 1.266 48 W CB -0.537 28.845 29.460 -0.131 0.000 1.150 48 W HN -0.050 nan 8.180 nan 0.000 0.496 49 F N 0.481 120.537 119.950 0.176 0.000 2.234 49 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 49 F C 2.555 178.284 175.800 -0.119 0.000 1.087 49 F CA 2.069 60.081 58.000 0.020 0.000 1.340 49 F CB -1.003 38.114 39.000 0.195 0.000 1.031 49 F HN -0.038 nan 8.300 nan 0.000 0.500 50 Q N -0.215 119.649 119.800 0.106 0.000 2.079 50 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 50 Q C 1.954 177.905 176.000 -0.082 0.000 0.974 50 Q CA 1.334 57.163 55.803 0.044 0.000 0.840 50 Q CB -0.220 28.561 28.738 0.071 0.000 0.898 50 Q HN 0.346 nan 8.270 nan 0.000 0.430 51 N N 0.407 118.993 118.700 -0.189 0.000 2.171 51 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 51 N C 1.693 176.940 175.510 -0.437 0.000 1.021 51 N CA 0.892 53.782 53.050 -0.266 0.000 0.854 51 N CB -0.164 38.165 38.487 -0.263 0.000 0.994 51 N HN 0.046 nan 8.380 nan 0.000 0.426 52 R N 1.717 121.735 120.500 -0.804 0.000 2.091 52 R HA 0.061 4.401 4.340 -0.000 0.000 0.238 52 R C 2.050 178.002 176.300 -0.579 0.000 1.136 52 R CA 1.359 56.804 56.100 -1.092 0.000 0.959 52 R CB -0.217 28.847 30.300 -2.059 0.000 0.856 52 R HN 0.184 nan 8.270 nan 0.000 0.437 53 R N -0.864 119.501 120.500 -0.225 0.000 2.120 53 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 53 R C 2.081 178.495 176.300 0.189 0.000 1.123 53 R CA 1.438 57.669 56.100 0.218 0.000 0.975 53 R CB -0.215 30.215 30.300 0.216 0.000 0.866 53 R HN 0.236 nan 8.270 nan 0.000 0.446 54 M N 0.626 120.235 119.600 0.015 0.000 2.175 54 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 54 M C 2.097 178.389 176.300 -0.013 0.000 1.063 54 M CA 1.420 56.721 55.300 0.002 0.000 1.119 54 M CB -0.629 31.950 32.600 -0.034 0.000 1.377 54 M HN 0.035 nan 8.290 nan 0.000 0.415 55 K N -0.984 119.373 120.400 -0.071 0.000 2.148 55 K HA -0.223 4.097 4.320 -0.000 0.000 0.204 55 K C 2.053 178.687 176.600 0.056 0.000 1.050 55 K CA 1.237 57.484 56.287 -0.065 0.000 0.942 55 K CB -0.155 32.241 32.500 -0.174 0.000 0.724 55 K HN 0.354 nan 8.250 nan 0.000 0.446 56 W N 1.924 123.164 121.300 -0.100 0.000 2.380 56 W HA -0.201 4.459 4.660 0.000 0.000 0.317 56 W C 2.388 178.915 176.519 0.014 0.000 1.196 56 W CA 3.103 60.451 57.345 0.006 0.000 1.307 56 W CB -0.739 28.812 29.460 0.151 0.000 1.157 56 W HN 0.009 nan 8.180 nan 0.000 0.483 57 K N 0.666 121.011 120.400 -0.091 0.000 2.057 57 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 57 K C 1.878 178.368 176.600 -0.183 0.000 1.049 57 K CA 2.580 58.673 56.287 -0.323 0.000 0.931 57 K CB -1.839 30.553 32.500 -0.179 0.000 0.714 57 K HN 0.315 nan 8.250 nan 0.000 0.440 58 K N 0.775 121.126 120.400 -0.082 0.000 2.687 58 K HA 0.333 4.653 4.320 -0.000 0.000 0.197 58 K C 1.446 178.013 176.600 -0.056 0.000 1.018 58 K CA 1.977 58.228 56.287 -0.060 0.000 1.035 58 K CB -1.422 31.055 32.500 -0.039 0.000 0.834 58 K HN 0.974 nan 8.250 nan 0.000 0.496 59 E N -2.542 117.611 120.200 -0.078 0.000 3.377 59 E HA 0.526 4.876 4.350 -0.000 0.000 0.249 59 E C 0.682 177.231 176.600 -0.084 0.000 1.185 59 E CA 1.189 57.557 56.400 -0.053 0.000 1.577 59 E CB -1.006 28.688 29.700 -0.009 0.000 2.625 59 E HN 1.855 nan 8.360 nan 0.000 0.885 60 E N 0.000 120.162 120.200 -0.064 0.000 2.725 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 60 E CA 0.000 56.354 56.400 -0.076 0.000 0.976 60 E CB 0.000 29.555 29.700 -0.241 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440