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 3hs2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQSINFRTAR GNLSEVLNNV EAGEEVEITR RGREPAVIVS KATFEAYKKA DATA SEQUENCE ALDAEFAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 Q N 2.386 122.195 119.800 0.014 0.000 2.364 2 Q HA 0.523 4.865 4.340 0.004 0.000 0.267 2 Q C -1.169 174.838 176.000 0.011 0.000 0.999 2 Q CA 0.684 56.494 55.803 0.011 0.000 0.886 2 Q CB 1.339 30.081 28.738 0.007 0.000 1.243 2 Q HN 0.607 nan 8.270 nan 0.000 0.415 3 S N 5.150 120.857 115.700 0.011 0.000 2.707 3 S HA 0.645 5.117 4.470 0.004 0.000 0.312 3 S C -0.731 173.877 174.600 0.013 0.000 1.116 3 S CA -0.856 57.352 58.200 0.013 0.000 1.078 3 S CB -0.281 62.928 63.200 0.014 0.000 0.997 3 S HN 0.598 nan 8.310 nan 0.000 0.477 4 I N 2.318 122.897 120.570 0.014 0.000 2.957 4 I HA 0.731 4.904 4.170 0.004 0.000 0.310 4 I C -0.326 175.807 176.117 0.028 0.000 1.063 4 I CA -1.238 60.070 61.300 0.013 0.000 1.033 4 I CB 1.901 39.902 38.000 0.000 0.000 1.230 4 I HN 0.571 nan 8.210 nan 0.000 0.447 5 N N 2.069 120.787 118.700 0.031 0.000 2.476 5 N HA 0.176 4.918 4.740 0.004 0.000 0.275 5 N C 0.332 175.893 175.510 0.085 0.000 1.190 5 N CA -0.637 52.453 53.050 0.067 0.000 0.977 5 N CB 0.573 39.099 38.487 0.065 0.000 1.200 5 N HN 0.822 nan 8.380 nan 0.000 0.515 6 F N 0.506 120.453 119.950 -0.005 0.000 2.087 6 F HA -0.241 4.289 4.527 0.004 0.000 0.299 6 F C 2.628 178.425 175.800 -0.006 0.000 1.100 6 F CA 3.162 61.159 58.000 -0.006 0.000 1.226 6 F CB -0.680 38.316 39.000 -0.006 0.000 0.983 6 F HN 0.607 nan 8.300 nan 0.000 0.479 7 R N -0.034 120.379 120.500 -0.145 0.000 2.081 7 R HA -0.119 4.223 4.340 0.004 0.000 0.235 7 R C 2.114 178.282 176.300 -0.221 0.000 1.131 7 R CA 2.195 58.147 56.100 -0.247 0.000 0.960 7 R CB -2.196 28.077 30.300 -0.045 0.000 0.856 7 R HN 0.498 nan 8.270 nan 0.000 0.436 8 T N 0.310 114.790 114.554 -0.124 0.000 2.821 8 T HA 0.060 4.412 4.350 0.004 0.000 0.267 8 T C 2.418 177.046 174.700 -0.119 0.000 1.046 8 T CA 1.268 63.311 62.100 -0.094 0.000 1.139 8 T CB -0.402 68.438 68.868 -0.047 0.000 0.871 8 T HN 0.657 nan 8.240 nan 0.000 0.454 9 A N 1.765 124.501 122.820 -0.141 0.000 1.933 9 A HA -0.078 4.244 4.320 0.004 0.000 0.218 9 A C 2.319 179.791 177.584 -0.187 0.000 1.175 9 A CA 1.566 53.526 52.037 -0.130 0.000 0.628 9 A CB -0.573 18.377 19.000 -0.084 0.000 0.814 9 A HN 0.398 nan 8.150 nan 0.000 0.444 10 R N -0.655 119.639 120.500 -0.343 0.000 2.096 10 R HA -0.100 4.242 4.340 0.004 0.000 0.235 10 R C 2.142 178.326 176.300 -0.194 0.000 1.127 10 R CA 1.492 57.388 56.100 -0.341 0.000 0.968 10 R CB -0.502 29.445 30.300 -0.589 0.000 0.861 10 R HN 0.468 nan 8.270 nan 0.000 0.440 11 G N -0.529 108.170 108.800 -0.169 0.000 2.453 11 G HA2 -0.139 3.823 3.960 0.004 0.000 0.215 11 G HA3 -0.139 3.823 3.960 0.004 0.000 0.215 11 G C 0.398 175.252 174.900 -0.077 0.000 1.147 11 G CA 0.270 45.306 45.100 -0.106 0.000 0.802 11 G HN 0.383 nan 8.290 nan 0.000 0.535 12 N N 0.078 118.732 118.700 -0.077 0.000 2.535 12 N HA 0.275 5.017 4.740 0.004 0.000 0.294 12 N C 0.999 176.480 175.510 -0.050 0.000 1.408 12 N CA -0.390 52.627 53.050 -0.054 0.000 0.927 12 N CB 1.100 39.560 38.487 -0.045 0.000 1.276 12 N HN 0.044 nan 8.380 nan 0.000 0.505 13 L N 0.078 121.268 121.223 -0.055 0.000 2.046 13 L HA -0.069 4.274 4.340 0.004 0.000 0.208 13 L C 1.958 178.809 176.870 -0.031 0.000 1.077 13 L CA 1.834 56.647 54.840 -0.045 0.000 0.747 13 L CB -0.551 41.481 42.059 -0.045 0.000 0.896 13 L HN 0.181 nan 8.230 nan 0.000 0.432 14 S N -0.260 115.423 115.700 -0.028 0.000 2.365 14 S HA -0.200 4.273 4.470 0.004 0.000 0.225 14 S C 1.735 176.324 174.600 -0.018 0.000 1.039 14 S CA 1.604 59.792 58.200 -0.021 0.000 1.033 14 S CB -0.423 62.765 63.200 -0.019 0.000 0.887 14 S HN 0.650 nan 8.310 nan 0.000 0.447 15 E N 1.082 121.270 120.200 -0.020 0.000 2.106 15 E HA -0.054 4.299 4.350 0.004 0.000 0.192 15 E C 2.177 178.768 176.600 -0.015 0.000 0.984 15 E CA 0.752 57.143 56.400 -0.017 0.000 0.806 15 E CB -0.896 28.794 29.700 -0.017 0.000 0.750 15 E HN 0.400 nan 8.360 nan 0.000 0.458 16 V N 2.280 122.183 119.914 -0.019 0.000 2.287 16 V HA -0.263 3.859 4.120 0.004 0.000 0.248 16 V C 2.644 178.730 176.094 -0.013 0.000 1.053 16 V CA 1.677 63.967 62.300 -0.017 0.000 1.027 16 V CB -0.614 31.197 31.823 -0.021 0.000 0.646 16 V HN 0.193 nan 8.190 nan 0.000 0.447 17 L N -0.062 121.153 121.223 -0.015 0.000 2.083 17 L HA -0.164 4.179 4.340 0.004 0.000 0.209 17 L C 2.497 179.361 176.870 -0.010 0.000 1.083 17 L CA 1.371 56.203 54.840 -0.013 0.000 0.752 17 L CB -0.852 41.198 42.059 -0.014 0.000 0.899 17 L HN 0.386 nan 8.230 nan 0.000 0.433 18 N N 0.496 119.191 118.700 -0.010 0.000 2.061 18 N HA -0.199 4.543 4.740 0.004 0.000 0.193 18 N C 1.610 177.117 175.510 -0.005 0.000 1.030 18 N CA 1.411 54.457 53.050 -0.007 0.000 0.856 18 N CB -0.504 37.978 38.487 -0.008 0.000 1.023 18 N HN 0.332 nan 8.380 nan 0.000 0.424 19 N N 0.369 119.066 118.700 -0.005 0.000 2.188 19 N HA -0.055 4.688 4.740 0.004 0.000 0.184 19 N C 1.842 177.352 175.510 0.001 0.000 1.018 19 N CA 0.454 53.503 53.050 -0.001 0.000 0.858 19 N CB -0.361 38.126 38.487 -0.001 0.000 0.989 19 N HN 0.058 nan 8.380 nan 0.000 0.426 20 V N 1.266 121.179 119.914 -0.002 0.000 2.343 20 V HA -0.188 3.935 4.120 0.004 0.000 0.247 20 V C 2.294 178.386 176.094 -0.002 0.000 1.051 20 V CA 1.541 63.840 62.300 -0.002 0.000 1.036 20 V CB -0.509 31.309 31.823 -0.008 0.000 0.654 20 V HN 0.241 nan 8.190 nan 0.000 0.451 21 E N 0.747 120.945 120.200 -0.004 0.000 2.209 21 E HA -0.150 4.203 4.350 0.004 0.000 0.196 21 E C 1.823 178.422 176.600 -0.002 0.000 0.993 21 E CA 1.242 57.640 56.400 -0.004 0.000 0.819 21 E CB -0.298 29.399 29.700 -0.005 0.000 0.745 21 E HN 0.583 nan 8.360 nan 0.000 0.477 22 A N -0.929 121.891 122.820 0.001 0.000 2.302 22 A HA 0.431 4.754 4.320 0.004 0.000 0.219 22 A C 1.543 179.131 177.584 0.007 0.000 1.243 22 A CA 0.667 52.706 52.037 0.003 0.000 0.856 22 A CB -0.521 18.481 19.000 0.003 0.000 0.893 22 A HN 0.409 nan 8.150 nan 0.000 0.491 23 G N -0.776 108.028 108.800 0.008 0.000 2.176 23 G HA2 -0.230 3.733 3.960 0.004 0.000 0.232 23 G HA3 -0.230 3.733 3.960 0.004 0.000 0.232 23 G C 0.029 174.943 174.900 0.023 0.000 0.986 23 G CA 0.294 45.402 45.100 0.014 0.000 0.643 23 G HN 0.700 nan 8.290 nan 0.000 0.522 24 E N 0.540 120.751 120.200 0.019 0.000 2.349 24 E HA 0.513 4.865 4.350 0.004 0.000 0.265 24 E C -0.115 176.502 176.600 0.028 0.000 1.064 24 E CA -0.475 55.939 56.400 0.023 0.000 0.886 24 E CB 0.486 30.195 29.700 0.015 0.000 1.036 24 E HN 0.437 nan 8.360 nan 0.000 0.413 25 E N 1.884 122.105 120.200 0.036 0.000 2.133 25 E HA 0.292 4.645 4.350 0.004 0.000 0.274 25 E C -1.270 175.345 176.600 0.026 0.000 0.930 25 E CA -0.651 55.773 56.400 0.039 0.000 0.770 25 E CB 1.939 31.677 29.700 0.062 0.000 1.104 25 E HN 0.147 nan 8.360 nan 0.000 0.403 26 V N 3.343 123.267 119.914 0.016 0.000 2.357 26 V HA 0.154 4.277 4.120 0.004 0.000 0.284 26 V C 0.048 176.148 176.094 0.010 0.000 1.018 26 V CA -0.700 61.606 62.300 0.011 0.000 0.841 26 V CB 1.297 33.122 31.823 0.003 0.000 0.991 26 V HN 0.675 nan 8.190 nan 0.000 0.437 27 E N 5.159 125.367 120.200 0.014 0.000 2.229 27 E HA 0.454 4.806 4.350 0.004 0.000 0.283 27 E C -1.087 175.525 176.600 0.020 0.000 1.030 27 E CA -0.445 55.964 56.400 0.016 0.000 0.836 27 E CB 0.943 30.654 29.700 0.018 0.000 1.068 27 E HN 0.638 nan 8.360 nan 0.000 0.401 28 I N 4.518 125.103 120.570 0.025 0.000 2.355 28 I HA 0.179 4.351 4.170 0.004 0.000 0.288 28 I C 0.025 176.172 176.117 0.051 0.000 0.999 28 I CA -0.655 60.671 61.300 0.044 0.000 1.163 28 I CB 1.662 39.696 38.000 0.056 0.000 1.316 28 I HN 0.482 nan 8.210 nan 0.000 0.454 29 T N 3.436 118.025 114.554 0.058 0.000 2.823 29 T HA 0.598 4.950 4.350 0.004 0.000 0.279 29 T C -0.294 174.448 174.700 0.071 0.000 0.998 29 T CA -0.903 61.226 62.100 0.049 0.000 0.994 29 T CB 1.742 70.631 68.868 0.036 0.000 0.960 29 T HN 0.509 nan 8.240 nan 0.000 0.448 30 R N 1.037 121.560 120.500 0.039 0.000 2.480 30 R HA 0.661 5.004 4.340 0.004 0.000 0.306 30 R C 0.377 176.677 176.300 -0.001 0.000 0.958 30 R CA -0.884 55.227 56.100 0.019 0.000 0.861 30 R CB 1.356 31.617 30.300 -0.065 0.000 1.171 30 R HN 0.896 nan 8.270 nan 0.000 0.445 31 R N 1.309 121.814 120.500 0.008 0.000 2.501 31 R HA 0.139 4.481 4.340 0.004 0.000 0.319 31 R C 1.109 177.401 176.300 -0.014 0.000 0.913 31 R CA 0.997 57.097 56.100 0.001 0.000 1.104 31 R CB -1.241 29.063 30.300 0.007 0.000 0.901 31 R HN 1.045 nan 8.270 nan 0.000 0.407 32 G N 1.189 109.983 108.800 -0.011 0.000 2.175 32 G HA2 -0.201 3.762 3.960 0.004 0.000 0.244 32 G HA3 -0.201 3.762 3.960 0.004 0.000 0.244 32 G C 0.283 175.171 174.900 -0.021 0.000 0.982 32 G CA 0.369 45.460 45.100 -0.016 0.000 0.641 32 G HN 0.868 nan 8.290 nan 0.000 0.527 33 R N 0.395 120.880 120.500 -0.024 0.000 2.873 33 R HA 0.589 4.931 4.340 0.004 0.000 0.264 33 R C -0.190 176.101 176.300 -0.015 0.000 1.026 33 R CA -0.949 55.135 56.100 -0.027 0.000 1.002 33 R CB 0.620 30.893 30.300 -0.045 0.000 1.174 33 R HN 0.272 nan 8.270 nan 0.000 0.488 34 E N 2.220 122.412 120.200 -0.013 0.000 2.392 34 E HA 0.195 4.548 4.350 0.004 0.000 0.264 34 E C -1.903 174.696 176.600 -0.003 0.000 1.024 34 E CA -1.575 54.822 56.400 -0.006 0.000 0.903 34 E CB -0.058 29.639 29.700 -0.004 0.000 0.963 34 E HN 0.233 nan 8.360 nan 0.000 0.432 35 P HA 0.190 nan 4.420 nan 0.000 0.274 35 P C -0.959 176.344 177.300 0.006 0.000 1.231 35 P CA -0.210 62.895 63.100 0.009 0.000 0.790 35 P CB 0.810 32.517 31.700 0.012 0.000 0.951 36 A N 1.566 124.391 122.820 0.008 0.000 2.288 36 A HA 0.749 5.071 4.320 0.004 0.000 0.328 36 A C -0.975 176.607 177.584 -0.003 0.000 1.123 36 A CA -0.592 51.443 52.037 -0.003 0.000 0.861 36 A CB 1.054 20.052 19.000 -0.004 0.000 1.272 36 A HN 0.342 nan 8.150 nan 0.000 0.490 37 V N 0.818 120.720 119.914 -0.021 0.000 2.709 37 V HA 0.443 4.566 4.120 0.004 0.000 0.308 37 V C -0.699 175.365 176.094 -0.049 0.000 1.062 37 V CA -0.288 62.001 62.300 -0.019 0.000 0.901 37 V CB 1.651 33.474 31.823 0.001 0.000 1.003 37 V HN 0.811 nan 8.190 nan 0.000 0.425 38 I N 4.680 125.230 120.570 -0.033 0.000 2.377 38 I HA 0.836 5.008 4.170 0.004 0.000 0.293 38 I C -0.968 175.130 176.117 -0.033 0.000 0.987 38 I CA -0.288 60.982 61.300 -0.049 0.000 1.185 38 I CB 1.531 39.511 38.000 -0.033 0.000 1.341 38 I HN 0.512 nan 8.210 nan 0.000 0.455 39 V N 5.832 125.716 119.914 -0.049 0.000 3.216 39 V HA 0.478 4.600 4.120 0.004 0.000 0.302 39 V C -0.455 175.625 176.094 -0.023 0.000 1.286 39 V CA -0.302 61.989 62.300 -0.016 0.000 1.048 39 V CB 2.708 34.544 31.823 0.023 0.000 1.081 39 V HN 0.887 nan 8.190 nan 0.000 0.442 40 S N 3.118 118.811 115.700 -0.012 0.000 2.560 40 S HA 0.121 4.594 4.470 0.004 0.000 0.284 40 S C 1.032 175.631 174.600 -0.001 0.000 1.327 40 S CA 0.802 58.993 58.200 -0.014 0.000 1.055 40 S CB 0.785 63.974 63.200 -0.019 0.000 0.868 40 S HN 0.971 nan 8.310 nan 0.000 0.506 41 K N 2.766 123.171 120.400 0.009 0.000 2.063 41 K HA -0.149 4.174 4.320 0.004 0.000 0.208 41 K C 2.211 178.836 176.600 0.042 0.000 1.048 41 K CA 1.432 57.749 56.287 0.050 0.000 0.928 41 K CB -0.852 31.669 32.500 0.035 0.000 0.713 41 K HN 0.838 nan 8.250 nan 0.000 0.442 42 A N 0.537 123.353 122.820 -0.008 0.000 1.933 42 A HA -0.142 4.181 4.320 0.004 0.000 0.218 42 A C 2.156 179.675 177.584 -0.108 0.000 1.175 42 A CA 2.180 54.193 52.037 -0.041 0.000 0.628 42 A CB -0.961 18.017 19.000 -0.037 0.000 0.814 42 A HN 0.469 nan 8.150 nan 0.000 0.444 43 T N -0.922 113.543 114.554 -0.148 0.000 2.737 43 T HA -0.102 4.250 4.350 0.004 0.000 0.265 43 T C 1.633 175.978 174.700 -0.591 0.000 1.038 43 T CA 1.488 63.365 62.100 -0.371 0.000 1.144 43 T CB -0.397 68.291 68.868 -0.300 0.000 0.866 43 T HN 0.464 nan 8.240 nan 0.000 0.434 44 F N 2.418 122.133 119.950 -0.391 0.000 2.126 44 F HA -0.105 4.424 4.527 0.003 0.000 0.299 44 F C 2.331 178.049 175.800 -0.135 0.000 1.096 44 F CA 1.250 59.115 58.000 -0.226 0.000 1.255 44 F CB -0.241 38.715 39.000 -0.073 0.000 0.997 44 F HN 0.024 nan 8.300 nan 0.000 0.479 45 E N 0.477 120.586 120.200 -0.151 0.000 2.106 45 E HA -0.157 4.196 4.350 0.004 0.000 0.192 45 E C 2.434 178.925 176.600 -0.181 0.000 0.984 45 E CA 1.081 57.368 56.400 -0.187 0.000 0.806 45 E CB -0.822 28.843 29.700 -0.057 0.000 0.750 45 E HN 0.488 nan 8.360 nan 0.000 0.458 46 A N 0.982 123.695 122.820 -0.178 0.000 1.877 46 A HA -0.197 4.125 4.320 0.004 0.000 0.216 46 A C 2.026 179.608 177.584 -0.004 0.000 1.186 46 A CA 1.272 53.246 52.037 -0.105 0.000 0.620 46 A CB -0.811 18.117 19.000 -0.119 0.000 0.822 46 A HN 0.176 nan 8.150 nan 0.000 0.443 47 Y N -0.032 120.206 120.300 -0.104 0.000 2.097 47 Y HA -0.196 4.356 4.550 0.002 0.000 0.282 47 Y C 2.370 178.166 175.900 -0.174 0.000 1.152 47 Y CA 1.314 59.345 58.100 -0.115 0.000 1.136 47 Y CB -1.053 37.348 38.460 -0.099 0.000 0.975 47 Y HN 0.338 nan 8.280 nan 0.000 0.498 48 K N 0.583 120.897 120.400 -0.144 0.000 2.063 48 K HA -0.249 4.073 4.320 0.004 0.000 0.208 48 K C 2.303 178.835 176.600 -0.114 0.000 1.048 48 K CA 1.869 58.019 56.287 -0.228 0.000 0.928 48 K CB -0.131 32.097 32.500 -0.453 0.000 0.713 48 K HN 0.220 nan 8.250 nan 0.000 0.442 49 K N 0.100 120.446 120.400 -0.090 0.000 1.985 49 K HA -0.161 4.162 4.320 0.004 0.000 0.210 49 K C 1.990 178.575 176.600 -0.026 0.000 1.047 49 K CA 1.509 57.766 56.287 -0.051 0.000 0.932 49 K CB -0.287 32.188 32.500 -0.041 0.000 0.716 49 K HN 0.185 nan 8.250 nan 0.000 0.439 50 A N 0.951 123.768 122.820 -0.005 0.000 1.978 50 A HA -0.146 4.177 4.320 0.004 0.000 0.220 50 A C 2.300 179.879 177.584 -0.008 0.000 1.170 50 A CA 2.030 54.070 52.037 0.004 0.000 0.636 50 A CB -0.808 18.209 19.000 0.029 0.000 0.810 50 A HN 0.561 nan 8.150 nan 0.000 0.448 51 A N -0.267 122.544 122.820 -0.015 0.000 1.855 51 A HA -0.000 4.323 4.320 0.004 0.000 0.215 51 A C 2.160 179.731 177.584 -0.022 0.000 1.191 51 A CA 1.455 53.478 52.037 -0.023 0.000 0.613 51 A CB -0.650 18.331 19.000 -0.031 0.000 0.829 51 A HN 0.454 nan 8.150 nan 0.000 0.442 52 L N -0.231 120.976 121.223 -0.027 0.000 2.042 52 L HA -0.185 4.157 4.340 0.004 0.000 0.210 52 L C 2.902 179.762 176.870 -0.016 0.000 1.076 52 L CA 1.891 56.718 54.840 -0.022 0.000 0.749 52 L CB -1.089 40.954 42.059 -0.027 0.000 0.893 52 L HN 0.615 nan 8.230 nan 0.000 0.432 53 D N -0.225 120.166 120.400 -0.015 0.000 2.117 53 D HA -0.084 4.559 4.640 0.004 0.000 0.197 53 D C 2.214 178.509 176.300 -0.009 0.000 0.987 53 D CA 1.486 55.479 54.000 -0.011 0.000 0.829 53 D CB -0.436 40.359 40.800 -0.009 0.000 0.961 53 D HN 0.447 nan 8.370 nan 0.000 0.460 54 A N -0.558 122.256 122.820 -0.009 0.000 1.898 54 A HA 0.423 4.745 4.320 0.004 0.000 0.216 54 A C 1.675 179.254 177.584 -0.008 0.000 1.181 54 A CA 2.485 54.517 52.037 -0.009 0.000 0.620 54 A CB -0.291 18.703 19.000 -0.010 0.000 0.819 54 A HN 1.144 nan 8.150 nan 0.000 0.442 55 E N -2.320 117.874 120.200 -0.009 0.000 2.361 55 E HA 0.486 4.838 4.350 0.004 0.000 0.270 55 E C -0.371 176.225 176.600 -0.008 0.000 0.911 55 E CA -0.030 56.365 56.400 -0.008 0.000 0.818 55 E CB -0.419 nan 29.700 nan 0.000 1.332 55 E HN 1.255 nan 8.360 nan 0.000 0.402 56 F N 0.037 119.983 119.950 -0.006 0.000 2.727 56 F HA 0.685 5.215 4.527 0.004 0.000 0.302 56 F C 1.879 177.676 175.800 -0.006 0.000 1.097 56 F CA 0.649 58.645 58.000 -0.005 0.000 1.330 56 F CB -0.593 38.404 39.000 -0.004 0.000 1.084 56 F HN 2.123 nan 8.300 nan 0.000 0.578 57 A N -0.810 122.006 122.820 -0.007 0.000 3.061 57 A HA 0.195 4.517 4.320 0.004 0.000 0.244 57 A C 0.852 178.433 177.584 -0.006 0.000 1.357 57 A CA 0.969 53.002 52.037 -0.007 0.000 0.889 57 A CB -2.325 16.671 19.000 -0.005 0.000 1.092 57 A HN 2.472 nan 8.150 nan 0.000 0.694 58 S N 0.000 115.697 115.700 -0.006 0.000 2.498 58 S HA 0.000 4.473 4.470 0.004 0.000 0.327 58 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 58 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 58 S HN 0.000 nan 8.310 nan 0.000 0.517