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 3a1y_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEYVYAALLL HSVGKEINEE NLKAVLQAAG VEPEEARIKA LVAALEGVNI DATA SEQUENCE DEVIEKAA 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 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 E N 0.626 120.929 120.200 0.173 0.000 2.150 2 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 2 E C 1.290 177.921 176.600 0.051 0.000 0.985 2 E CA 2.077 58.564 56.400 0.146 0.000 0.814 2 E CB -0.604 29.133 29.700 0.062 0.000 0.752 2 E HN 0.785 nan 8.360 nan 0.000 0.466 3 Y N 1.476 121.779 120.300 0.005 0.000 2.242 3 Y HA -0.124 4.426 4.550 -0.000 0.000 0.291 3 Y C 2.691 178.569 175.900 -0.037 0.000 1.137 3 Y CA 1.193 59.288 58.100 -0.010 0.000 1.181 3 Y CB -0.324 38.124 38.460 -0.020 0.000 0.989 3 Y HN -0.115 nan 8.280 nan 0.000 0.527 4 V N -1.394 118.539 119.914 0.033 0.000 2.270 4 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 4 V C 1.824 177.861 176.094 -0.095 0.000 1.043 4 V CA 1.722 63.959 62.300 -0.105 0.000 1.014 4 V CB -0.926 30.732 31.823 -0.276 0.000 0.645 4 V HN 0.299 nan 8.190 nan 0.000 0.447 5 Y N 0.917 121.237 120.300 0.035 0.000 2.224 5 Y HA -0.110 4.440 4.550 -0.000 0.000 0.289 5 Y C 2.545 178.450 175.900 0.009 0.000 1.146 5 Y CA 0.934 59.045 58.100 0.018 0.000 1.182 5 Y CB -1.193 37.274 38.460 0.010 0.000 0.983 5 Y HN 0.184 nan 8.280 nan 0.000 0.524 6 A N 0.074 122.972 122.820 0.130 0.000 1.902 6 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 6 A C 2.505 180.124 177.584 0.059 0.000 1.181 6 A CA 1.841 53.911 52.037 0.055 0.000 0.623 6 A CB -1.225 17.756 19.000 -0.030 0.000 0.818 6 A HN 0.383 nan 8.150 nan 0.000 0.443 7 A N -0.725 122.130 122.820 0.058 0.000 1.902 7 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 7 A C 1.988 179.624 177.584 0.085 0.000 1.181 7 A CA 1.772 53.845 52.037 0.060 0.000 0.623 7 A CB -0.514 18.511 19.000 0.041 0.000 0.818 7 A HN 0.392 nan 8.150 nan 0.000 0.443 8 L N -0.924 120.354 121.223 0.092 0.000 2.156 8 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 8 L C 2.332 179.289 176.870 0.144 0.000 1.095 8 L CA 1.418 56.333 54.840 0.125 0.000 0.770 8 L CB -1.092 41.042 42.059 0.125 0.000 0.914 8 L HN 0.488 nan 8.230 nan 0.000 0.439 9 L N -0.867 120.426 121.223 0.118 0.000 2.017 9 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 9 L C 2.292 179.202 176.870 0.067 0.000 1.073 9 L CA 1.775 56.664 54.840 0.082 0.000 0.745 9 L CB -0.583 41.512 42.059 0.060 0.000 0.894 9 L HN 0.178 nan 8.230 nan 0.000 0.432 10 L N -0.961 120.305 121.223 0.072 0.000 2.046 10 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 10 L C 2.758 179.670 176.870 0.070 0.000 1.077 10 L CA 1.643 56.518 54.840 0.058 0.000 0.747 10 L CB -1.082 41.010 42.059 0.056 0.000 0.896 10 L HN 0.502 nan 8.230 nan 0.000 0.432 11 H N 0.278 119.360 119.070 0.020 0.000 2.352 11 H HA -0.183 4.373 4.556 -0.000 0.000 0.299 11 H C 2.378 177.716 175.328 0.017 0.000 1.097 11 H CA 1.938 57.997 56.048 0.018 0.000 1.311 11 H CB 0.220 29.994 29.762 0.019 0.000 1.377 11 H HN 0.415 nan 8.280 nan 0.000 0.504 12 S N -0.277 115.422 115.700 -0.003 0.000 2.469 12 S HA -0.058 4.412 4.470 -0.000 0.000 0.238 12 S C 1.987 176.536 174.600 -0.084 0.000 0.998 12 S CA 1.110 59.283 58.200 -0.044 0.000 0.957 12 S CB -0.334 62.891 63.200 0.041 0.000 0.764 12 S HN 0.216 nan 8.310 nan 0.000 0.514 13 V N 0.340 120.212 119.914 -0.070 0.000 3.661 13 V HA 0.449 4.569 4.120 -0.000 0.000 0.271 13 V C 1.654 177.707 176.094 -0.069 0.000 1.315 13 V CA 0.664 62.933 62.300 -0.053 0.000 1.072 13 V CB -0.040 31.771 31.823 -0.020 0.000 0.830 13 V HN 0.749 nan 8.190 nan 0.000 0.443 14 G N 0.378 109.114 108.800 -0.107 0.000 2.176 14 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.232 14 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.232 14 G C 0.258 175.135 174.900 -0.038 0.000 0.986 14 G CA -0.083 44.963 45.100 -0.090 0.000 0.643 14 G HN 0.369 nan 8.290 nan 0.000 0.522 15 K N 0.810 121.199 120.400 -0.018 0.000 2.218 15 K HA 0.385 4.705 4.320 -0.000 0.000 0.276 15 K C 0.436 177.051 176.600 0.025 0.000 1.022 15 K CA -0.489 55.801 56.287 0.005 0.000 0.946 15 K CB 1.020 33.526 32.500 0.010 0.000 1.000 15 K HN 0.284 nan 8.250 nan 0.000 0.468 16 E N 1.455 121.670 120.200 0.026 0.000 2.413 16 E HA 0.005 4.355 4.350 -0.000 0.000 0.263 16 E C -0.291 176.334 176.600 0.042 0.000 1.015 16 E CA 0.213 56.635 56.400 0.037 0.000 0.916 16 E CB 0.267 29.983 29.700 0.027 0.000 0.947 16 E HN 0.301 nan 8.360 nan 0.000 0.440 17 I N 5.278 125.880 120.570 0.052 0.000 2.243 17 I HA 0.098 4.268 4.170 -0.000 0.000 0.297 17 I C 0.372 176.512 176.117 0.038 0.000 1.161 17 I CA -0.059 61.270 61.300 0.048 0.000 1.298 17 I CB -0.834 37.197 38.000 0.052 0.000 1.475 17 I HN 0.427 nan 8.210 nan 0.000 0.561 18 N N 3.444 122.164 118.700 0.033 0.000 2.545 18 N HA 0.344 5.084 4.740 -0.000 0.000 0.289 18 N C 0.242 175.771 175.510 0.032 0.000 1.279 18 N CA -0.892 52.176 53.050 0.030 0.000 0.824 18 N CB 1.350 39.851 38.487 0.023 0.000 1.395 18 N HN 0.237 nan 8.380 nan 0.000 0.526 19 E N 0.407 120.625 120.200 0.031 0.000 2.058 19 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 19 E C 1.406 178.021 176.600 0.026 0.000 0.997 19 E CA 1.554 57.974 56.400 0.035 0.000 0.801 19 E CB -0.091 29.627 29.700 0.031 0.000 0.746 19 E HN 0.725 nan 8.360 nan 0.000 0.450 20 E N 1.175 121.386 120.200 0.019 0.000 2.051 20 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 20 E C 1.723 178.329 176.600 0.009 0.000 0.991 20 E CA 1.364 57.772 56.400 0.013 0.000 0.799 20 E CB -0.059 29.648 29.700 0.011 0.000 0.748 20 E HN 0.264 nan 8.360 nan 0.000 0.449 21 N N -0.071 118.636 118.700 0.012 0.000 2.142 21 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 21 N C 1.789 177.300 175.510 0.003 0.000 1.023 21 N CA 0.556 53.612 53.050 0.009 0.000 0.852 21 N CB -0.010 38.486 38.487 0.015 0.000 0.998 21 N HN 0.094 nan 8.380 nan 0.000 0.424 22 L N 2.017 123.245 121.223 0.008 0.000 1.994 22 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 22 L C 2.005 178.853 176.870 -0.037 0.000 1.071 22 L CA 1.715 56.552 54.840 -0.006 0.000 0.745 22 L CB -0.796 41.279 42.059 0.028 0.000 0.892 22 L HN 0.056 nan 8.230 nan 0.000 0.431 23 K N -0.955 119.436 120.400 -0.016 0.000 2.032 23 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 23 K C 2.074 178.656 176.600 -0.031 0.000 1.048 23 K CA 1.598 57.871 56.287 -0.023 0.000 0.927 23 K CB -0.412 32.089 32.500 0.002 0.000 0.712 23 K HN 0.359 nan 8.250 nan 0.000 0.441 24 A N 1.034 123.843 122.820 -0.018 0.000 1.865 24 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 24 A C 2.433 180.002 177.584 -0.025 0.000 1.191 24 A CA 1.832 53.859 52.037 -0.016 0.000 0.623 24 A CB -0.901 18.095 19.000 -0.008 0.000 0.826 24 A HN 0.093 nan 8.150 nan 0.000 0.444 25 V N -0.062 119.835 119.914 -0.028 0.000 2.287 25 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 25 V C 2.547 178.608 176.094 -0.054 0.000 1.053 25 V CA 1.787 64.068 62.300 -0.032 0.000 1.027 25 V CB -0.763 31.047 31.823 -0.023 0.000 0.646 25 V HN 0.479 nan 8.190 nan 0.000 0.447 26 L N -0.292 120.877 121.223 -0.090 0.000 1.989 26 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 26 L C 2.639 179.460 176.870 -0.081 0.000 1.071 26 L CA 1.869 56.631 54.840 -0.131 0.000 0.749 26 L CB -1.605 40.317 42.059 -0.228 0.000 0.890 26 L HN 0.389 nan 8.230 nan 0.000 0.431 27 Q N -0.773 118.993 119.800 -0.057 0.000 2.112 27 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 27 Q C 2.201 178.184 176.000 -0.028 0.000 0.987 27 Q CA 1.876 57.658 55.803 -0.034 0.000 0.858 27 Q CB -0.362 28.363 28.738 -0.022 0.000 0.905 27 Q HN 0.551 nan 8.270 nan 0.000 0.420 28 A N 0.619 123.423 122.820 -0.027 0.000 2.070 28 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 28 A C 1.981 179.552 177.584 -0.022 0.000 1.159 28 A CA 1.455 53.479 52.037 -0.021 0.000 0.656 28 A CB -0.279 18.710 19.000 -0.019 0.000 0.800 28 A HN 0.323 nan 8.150 nan 0.000 0.453 29 A N -1.644 121.158 122.820 -0.030 0.000 2.337 29 A HA 0.447 4.766 4.320 -0.000 0.000 0.227 29 A C 1.565 179.135 177.584 -0.023 0.000 1.259 29 A CA 0.944 52.965 52.037 -0.027 0.000 0.870 29 A CB -0.967 18.013 19.000 -0.033 0.000 0.927 29 A HN 1.814 nan 8.150 nan 0.000 0.497 30 G N -0.972 107.815 108.800 -0.022 0.000 2.137 30 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.237 30 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.237 30 G C 0.235 175.127 174.900 -0.013 0.000 1.002 30 G CA 0.581 45.673 45.100 -0.014 0.000 0.702 30 G HN 1.842 nan 8.290 nan 0.000 0.515 31 V N -3.053 116.846 119.914 -0.024 0.000 2.769 31 V HA 0.906 5.025 4.120 -0.000 0.000 0.312 31 V C -0.139 175.943 176.094 -0.020 0.000 1.061 31 V CA -1.451 60.838 62.300 -0.020 0.000 0.931 31 V CB 2.231 34.037 31.823 -0.028 0.000 1.010 31 V HN 0.255 nan 8.190 nan 0.000 0.433 32 E N 4.421 124.624 120.200 0.004 0.000 2.089 32 E HA 0.542 4.891 4.350 -0.000 0.000 0.284 32 E C -2.540 174.084 176.600 0.040 0.000 1.023 32 E CA -2.021 54.389 56.400 0.016 0.000 0.819 32 E CB 0.880 30.594 29.700 0.024 0.000 1.076 32 E HN 0.733 nan 8.360 nan 0.000 0.396 33 P HA 0.056 nan 4.420 nan 0.000 0.268 33 P C -1.044 176.339 177.300 0.137 0.000 1.205 33 P CA 0.105 63.258 63.100 0.090 0.000 0.771 33 P CB 0.544 32.271 31.700 0.044 0.000 0.858 34 E N 1.242 121.574 120.200 0.221 0.000 2.145 34 E HA 0.077 4.426 4.350 -0.000 0.000 0.270 34 E C 0.552 177.211 176.600 0.099 0.000 0.906 34 E CA -0.443 56.030 56.400 0.121 0.000 0.761 34 E CB 1.290 31.042 29.700 0.085 0.000 1.116 34 E HN 0.352 nan 8.360 nan 0.000 0.408 35 E N 3.376 123.614 120.200 0.062 0.000 2.114 35 E HA -0.276 4.074 4.350 -0.000 0.000 0.199 35 E C 1.698 178.312 176.600 0.023 0.000 1.008 35 E CA 2.189 58.617 56.400 0.047 0.000 0.810 35 E CB -0.082 29.636 29.700 0.030 0.000 0.739 35 E HN 0.652 nan 8.360 nan 0.000 0.456 36 A N 0.287 123.106 122.820 -0.001 0.000 1.969 36 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 36 A C 2.176 179.720 177.584 -0.067 0.000 1.169 36 A CA 1.521 53.541 52.037 -0.028 0.000 0.635 36 A CB -0.354 18.627 19.000 -0.032 0.000 0.810 36 A HN 0.211 nan 8.150 nan 0.000 0.445 37 R N -0.559 119.875 120.500 -0.109 0.000 2.075 37 R HA 0.024 4.364 4.340 -0.000 0.000 0.226 37 R C 1.888 178.058 176.300 -0.217 0.000 1.114 37 R CA 1.110 57.034 56.100 -0.292 0.000 0.972 37 R CB -0.367 29.590 30.300 -0.572 0.000 0.869 37 R HN 0.395 nan 8.270 nan 0.000 0.437 38 I N 1.766 122.355 120.570 0.031 0.000 2.127 38 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 38 I C 2.116 178.262 176.117 0.049 0.000 1.075 38 I CA 1.691 63.076 61.300 0.142 0.000 1.334 38 I CB -0.809 37.283 38.000 0.152 0.000 1.040 38 I HN 0.184 nan 8.210 nan 0.000 0.405 39 K N 0.497 120.907 120.400 0.016 0.000 2.147 39 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 39 K C 2.170 178.761 176.600 -0.016 0.000 1.049 39 K CA 1.365 57.654 56.287 0.003 0.000 0.936 39 K CB -0.107 32.392 32.500 -0.002 0.000 0.722 39 K HN 0.304 nan 8.250 nan 0.000 0.446 40 A N 1.356 124.150 122.820 -0.044 0.000 1.930 40 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 40 A C 2.054 179.610 177.584 -0.047 0.000 1.175 40 A CA 1.067 53.070 52.037 -0.056 0.000 0.627 40 A CB -0.406 18.540 19.000 -0.091 0.000 0.815 40 A HN 0.226 nan 8.150 nan 0.000 0.443 41 L N -0.016 121.182 121.223 -0.041 0.000 2.005 41 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 41 L C 2.387 179.259 176.870 0.004 0.000 1.072 41 L CA 1.972 56.805 54.840 -0.011 0.000 0.744 41 L CB -0.719 41.365 42.059 0.041 0.000 0.895 41 L HN 0.143 nan 8.230 nan 0.000 0.433 42 V N 0.465 120.389 119.914 0.016 0.000 2.282 42 V HA -0.347 3.772 4.120 -0.000 0.000 0.249 42 V C 2.835 178.930 176.094 0.003 0.000 1.057 42 V CA 1.877 64.186 62.300 0.015 0.000 1.032 42 V CB -1.561 30.275 31.823 0.022 0.000 0.645 42 V HN 0.632 nan 8.190 nan 0.000 0.447 43 A N -0.155 122.663 122.820 -0.004 0.000 1.933 43 A HA -0.073 4.246 4.320 -0.000 0.000 0.218 43 A C 2.418 179.994 177.584 -0.013 0.000 1.175 43 A CA 1.939 53.971 52.037 -0.009 0.000 0.628 43 A CB -0.778 18.215 19.000 -0.012 0.000 0.814 43 A HN 0.599 nan 8.150 nan 0.000 0.444 44 A N -1.024 121.785 122.820 -0.019 0.000 1.978 44 A HA -0.013 4.307 4.320 -0.000 0.000 0.220 44 A C 1.807 179.379 177.584 -0.020 0.000 1.170 44 A CA 1.605 53.628 52.037 -0.023 0.000 0.636 44 A CB -0.332 18.650 19.000 -0.030 0.000 0.810 44 A HN 0.390 nan 8.150 nan 0.000 0.448 45 L N 0.005 121.219 121.223 -0.015 0.000 2.558 45 L HA 0.169 4.509 4.340 -0.000 0.000 0.225 45 L C 0.466 177.330 176.870 -0.011 0.000 1.128 45 L CA 0.336 55.167 54.840 -0.016 0.000 0.868 45 L CB -0.873 41.179 42.059 -0.011 0.000 1.006 45 L HN 0.392 nan 8.230 nan 0.000 0.454 46 E N -0.287 119.909 120.200 -0.008 0.000 2.480 46 E HA 0.262 4.611 4.350 -0.000 0.000 0.258 46 E C 1.186 177.783 176.600 -0.006 0.000 0.984 46 E CA 0.704 57.101 56.400 -0.004 0.000 0.930 46 E CB 0.041 29.739 29.700 -0.004 0.000 0.936 46 E HN 0.358 nan 8.360 nan 0.000 0.466 47 G N 2.242 111.040 108.800 -0.003 0.000 2.162 47 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 47 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 47 G C 0.184 175.079 174.900 -0.007 0.000 0.976 47 G CA 0.098 45.196 45.100 -0.003 0.000 0.655 47 G HN 0.430 nan 8.290 nan 0.000 0.533 48 V N 1.597 121.504 119.914 -0.012 0.000 2.383 48 V HA 0.395 4.515 4.120 -0.000 0.000 0.275 48 V C 0.418 176.499 176.094 -0.022 0.000 1.036 48 V CA -1.034 61.254 62.300 -0.020 0.000 0.889 48 V CB 1.644 33.449 31.823 -0.030 0.000 0.985 48 V HN 0.389 nan 8.190 nan 0.000 0.459 49 N N 4.961 123.650 118.700 -0.019 0.000 2.415 49 N HA 0.256 4.996 4.740 -0.000 0.000 0.246 49 N C 0.945 176.426 175.510 -0.048 0.000 1.078 49 N CA -0.086 52.954 53.050 -0.016 0.000 0.942 49 N CB 1.128 39.616 38.487 0.002 0.000 1.140 49 N HN 0.646 nan 8.380 nan 0.000 0.501 50 I N 2.024 122.529 120.570 -0.107 0.000 2.315 50 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 50 I C 1.325 177.334 176.117 -0.181 0.000 1.117 50 I CA 0.722 61.883 61.300 -0.232 0.000 1.404 50 I CB 0.020 37.705 38.000 -0.526 0.000 1.071 50 I HN 0.428 nan 8.210 nan 0.000 0.419 51 D N 1.064 121.433 120.400 -0.051 0.000 2.104 51 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 51 D C 2.097 178.410 176.300 0.021 0.000 0.994 51 D CA 1.399 55.438 54.000 0.065 0.000 0.830 51 D CB -0.193 40.679 40.800 0.121 0.000 0.959 51 D HN 0.436 nan 8.370 nan 0.000 0.452 52 E N 0.080 120.284 120.200 0.006 0.000 2.106 52 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 52 E C 2.325 178.920 176.600 -0.010 0.000 0.984 52 E CA 0.434 56.835 56.400 0.002 0.000 0.806 52 E CB 0.130 29.830 29.700 0.001 0.000 0.750 52 E HN 0.077 nan 8.360 nan 0.000 0.458 53 V N 1.578 121.476 119.914 -0.027 0.000 2.261 53 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 53 V C 2.278 178.359 176.094 -0.023 0.000 1.047 53 V CA 1.608 63.889 62.300 -0.032 0.000 1.015 53 V CB -0.350 31.441 31.823 -0.052 0.000 0.642 53 V HN 0.267 nan 8.190 nan 0.000 0.446 54 I N -0.186 120.368 120.570 -0.027 0.000 2.286 54 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 54 I C 2.611 178.734 176.117 0.009 0.000 1.115 54 I CA 1.635 62.931 61.300 -0.007 0.000 1.392 54 I CB -0.295 37.706 38.000 0.002 0.000 1.065 54 I HN 0.448 nan 8.210 nan 0.000 0.418 55 E N 1.427 121.634 120.200 0.012 0.000 2.130 55 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 55 E C 1.558 178.164 176.600 0.010 0.000 0.998 55 E CA 1.402 57.811 56.400 0.015 0.000 0.806 55 E CB 0.117 29.826 29.700 0.015 0.000 0.738 55 E HN 0.439 nan 8.360 nan 0.000 0.459 56 K N -1.025 119.377 120.400 0.004 0.000 2.387 56 K HA 0.179 4.498 4.320 -0.000 0.000 0.198 56 K C 1.098 177.699 176.600 0.002 0.000 1.022 56 K CA 0.309 56.598 56.287 0.003 0.000 1.128 56 K CB 0.898 33.398 32.500 -0.000 0.000 0.853 56 K HN 0.052 nan 8.250 nan 0.000 0.523 57 A N 1.219 124.041 122.820 0.004 0.000 2.169 57 A HA 0.336 4.655 4.320 -0.000 0.000 0.210 57 A C 1.212 178.802 177.584 0.010 0.000 1.168 57 A CA 0.125 52.164 52.037 0.004 0.000 0.813 57 A CB 0.050 19.051 19.000 0.002 0.000 0.861 57 A HN 0.272 nan 8.150 nan 0.000 0.481 58 A N 0.000 122.827 122.820 0.012 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 52.046 52.037 0.015 0.000 0.836 58 A CB 0.000 19.009 19.000 0.014 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486