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_C 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 0.000 176.178 176.300 -0.203 0.000 1.140 1 M CA 0.000 55.190 55.300 -0.184 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.208 0.000 1.302 2 E N 0.407 120.587 120.200 -0.033 0.000 2.130 2 E HA -0.216 4.133 4.350 -0.000 0.000 0.196 2 E C 1.471 177.978 176.600 -0.154 0.000 0.998 2 E CA 1.963 58.335 56.400 -0.048 0.000 0.806 2 E CB -0.461 29.127 29.700 -0.186 0.000 0.738 2 E HN 0.578 nan 8.360 nan 0.000 0.459 3 Y N 1.313 121.607 120.300 -0.010 0.000 2.145 3 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 3 Y C 2.715 178.591 175.900 -0.040 0.000 1.145 3 Y CA 1.260 59.350 58.100 -0.017 0.000 1.148 3 Y CB -0.499 37.945 38.460 -0.026 0.000 0.981 3 Y HN -0.091 nan 8.280 nan 0.000 0.507 4 V N -1.172 118.754 119.914 0.020 0.000 2.343 4 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 4 V C 1.852 177.906 176.094 -0.066 0.000 1.051 4 V CA 1.706 63.953 62.300 -0.088 0.000 1.036 4 V CB -0.944 30.745 31.823 -0.224 0.000 0.654 4 V HN 0.336 nan 8.190 nan 0.000 0.451 5 Y N 0.916 121.230 120.300 0.024 0.000 2.181 5 Y HA -0.111 4.439 4.550 -0.000 0.000 0.288 5 Y C 2.588 178.495 175.900 0.011 0.000 1.146 5 Y CA 0.842 58.948 58.100 0.010 0.000 1.164 5 Y CB -1.338 37.118 38.460 -0.008 0.000 0.982 5 Y HN 0.177 nan 8.280 nan 0.000 0.515 6 A N 0.258 123.169 122.820 0.151 0.000 1.892 6 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 6 A C 2.525 180.163 177.584 0.091 0.000 1.188 6 A CA 2.290 54.381 52.037 0.090 0.000 0.631 6 A CB -1.304 17.725 19.000 0.049 0.000 0.822 6 A HN 0.412 nan 8.150 nan 0.000 0.447 7 A N -0.461 122.413 122.820 0.089 0.000 1.858 7 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 7 A C 2.199 179.844 177.584 0.102 0.000 1.190 7 A CA 1.565 53.650 52.037 0.081 0.000 0.617 7 A CB -0.625 18.407 19.000 0.054 0.000 0.827 7 A HN 0.475 nan 8.150 nan 0.000 0.443 8 L N -0.963 120.324 121.223 0.107 0.000 2.141 8 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 8 L C 2.552 179.512 176.870 0.150 0.000 1.094 8 L CA 0.967 55.888 54.840 0.135 0.000 0.763 8 L CB -0.488 41.648 42.059 0.128 0.000 0.908 8 L HN 0.509 nan 8.230 nan 0.000 0.437 9 L N -0.196 121.100 121.223 0.122 0.000 1.989 9 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 9 L C 2.357 179.272 176.870 0.075 0.000 1.071 9 L CA 1.862 56.753 54.840 0.085 0.000 0.749 9 L CB -0.626 41.473 42.059 0.066 0.000 0.890 9 L HN 0.041 nan 8.230 nan 0.000 0.431 10 L N -0.355 120.917 121.223 0.082 0.000 1.990 10 L HA -0.284 4.056 4.340 -0.000 0.000 0.213 10 L C 2.704 179.621 176.870 0.078 0.000 1.072 10 L CA 2.350 57.232 54.840 0.070 0.000 0.755 10 L CB -1.661 40.443 42.059 0.075 0.000 0.889 10 L HN 0.586 nan 8.230 nan 0.000 0.432 11 H N -0.574 118.511 119.070 0.026 0.000 2.352 11 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 11 H C 2.399 177.739 175.328 0.020 0.000 1.097 11 H CA 1.922 57.983 56.048 0.022 0.000 1.311 11 H CB 0.105 29.881 29.762 0.024 0.000 1.377 11 H HN 0.448 nan 8.280 nan 0.000 0.504 12 S N -0.146 115.575 115.700 0.034 0.000 2.423 12 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 12 S C 1.892 176.456 174.600 -0.060 0.000 1.014 12 S CA 1.068 59.257 58.200 -0.019 0.000 0.965 12 S CB -0.680 62.549 63.200 0.048 0.000 0.785 12 S HN 0.381 nan 8.310 nan 0.000 0.495 13 V N -2.377 117.512 119.914 -0.042 0.000 3.444 13 V HA 0.694 4.814 4.120 -0.000 0.000 0.308 13 V C 1.341 177.401 176.094 -0.056 0.000 1.371 13 V CA -0.096 62.180 62.300 -0.040 0.000 1.141 13 V CB -0.980 30.834 31.823 -0.015 0.000 1.037 13 V HN 0.759 nan 8.190 nan 0.000 0.433 14 G N 0.461 109.200 108.800 -0.102 0.000 2.147 14 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 14 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 14 G C 0.053 174.925 174.900 -0.048 0.000 1.005 14 G CA 0.357 45.396 45.100 -0.102 0.000 0.713 14 G HN 0.539 nan 8.290 nan 0.000 0.515 15 K N 0.283 120.670 120.400 -0.023 0.000 2.138 15 K HA 0.490 4.810 4.320 -0.000 0.000 0.263 15 K C 0.252 176.869 176.600 0.028 0.000 0.965 15 K CA -0.920 55.370 56.287 0.005 0.000 0.868 15 K CB 1.501 34.008 32.500 0.011 0.000 1.083 15 K HN 0.241 nan 8.250 nan 0.000 0.443 16 E N 1.647 121.864 120.200 0.029 0.000 2.376 16 E HA 0.047 4.397 4.350 -0.000 0.000 0.266 16 E C -0.335 176.293 176.600 0.047 0.000 1.009 16 E CA 0.118 56.542 56.400 0.040 0.000 0.902 16 E CB 0.193 29.910 29.700 0.029 0.000 0.972 16 E HN 0.320 nan 8.360 nan 0.000 0.439 17 I N 6.075 126.680 120.570 0.059 0.000 2.293 17 I HA 0.084 4.253 4.170 -0.000 0.000 0.299 17 I C 0.490 176.631 176.117 0.040 0.000 1.153 17 I CA 0.043 61.376 61.300 0.055 0.000 1.302 17 I CB -0.794 37.242 38.000 0.060 0.000 1.460 17 I HN 0.480 nan 8.210 nan 0.000 0.552 18 N N 3.888 122.610 118.700 0.037 0.000 2.701 18 N HA 0.230 4.970 4.740 -0.000 0.000 0.290 18 N C 0.639 176.169 175.510 0.033 0.000 1.338 18 N CA -0.813 52.255 53.050 0.029 0.000 0.799 18 N CB 1.371 39.872 38.487 0.023 0.000 1.491 18 N HN 0.257 nan 8.380 nan 0.000 0.540 19 E N 0.606 120.822 120.200 0.027 0.000 2.077 19 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 19 E C 0.981 177.602 176.600 0.035 0.000 0.989 19 E CA 1.844 58.262 56.400 0.031 0.000 0.800 19 E CB -0.029 29.684 29.700 0.021 0.000 0.746 19 E HN 0.634 nan 8.360 nan 0.000 0.452 20 E N 0.610 120.827 120.200 0.028 0.000 2.047 20 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 20 E C 2.021 178.639 176.600 0.029 0.000 0.987 20 E CA 1.481 57.897 56.400 0.026 0.000 0.799 20 E CB -0.314 29.398 29.700 0.020 0.000 0.752 20 E HN 0.387 nan 8.360 nan 0.000 0.449 21 N N 0.099 118.817 118.700 0.031 0.000 2.106 21 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 21 N C 1.490 177.023 175.510 0.039 0.000 1.029 21 N CA 0.493 53.562 53.050 0.031 0.000 0.848 21 N CB -0.062 38.444 38.487 0.032 0.000 1.007 21 N HN -0.017 nan 8.380 nan 0.000 0.423 22 L N 2.091 123.344 121.223 0.050 0.000 1.990 22 L HA -0.199 4.141 4.340 -0.000 0.000 0.213 22 L C 2.353 179.260 176.870 0.063 0.000 1.072 22 L CA 1.681 56.561 54.840 0.067 0.000 0.755 22 L CB -0.845 41.268 42.059 0.091 0.000 0.889 22 L HN 0.111 nan 8.230 nan 0.000 0.432 23 K N -0.911 119.526 120.400 0.061 0.000 2.044 23 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 23 K C 2.007 178.626 176.600 0.032 0.000 1.049 23 K CA 1.655 57.974 56.287 0.053 0.000 0.927 23 K CB -0.165 32.364 32.500 0.047 0.000 0.713 23 K HN 0.320 nan 8.250 nan 0.000 0.443 24 A N 0.548 123.384 122.820 0.027 0.000 1.877 24 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 24 A C 2.276 179.868 177.584 0.012 0.000 1.186 24 A CA 1.725 53.773 52.037 0.018 0.000 0.620 24 A CB -0.736 18.274 19.000 0.016 0.000 0.822 24 A HN 0.190 nan 8.150 nan 0.000 0.443 25 V N 0.009 119.932 119.914 0.015 0.000 2.287 25 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 25 V C 2.543 178.635 176.094 -0.004 0.000 1.053 25 V CA 1.820 64.125 62.300 0.009 0.000 1.027 25 V CB -0.682 31.153 31.823 0.020 0.000 0.646 25 V HN 0.478 nan 8.190 nan 0.000 0.447 26 L N -0.397 120.820 121.223 -0.010 0.000 2.056 26 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 26 L C 2.534 179.386 176.870 -0.030 0.000 1.078 26 L CA 1.818 56.633 54.840 -0.043 0.000 0.749 26 L CB -1.486 40.534 42.059 -0.064 0.000 0.901 26 L HN 0.441 nan 8.230 nan 0.000 0.433 27 Q N -1.057 118.738 119.800 -0.009 0.000 2.170 27 Q HA -0.132 4.208 4.340 -0.000 0.000 0.203 27 Q C 2.241 178.237 176.000 -0.007 0.000 0.976 27 Q CA 1.477 57.278 55.803 -0.004 0.000 0.858 27 Q CB -0.185 28.556 28.738 0.006 0.000 0.907 27 Q HN 0.531 nan 8.270 nan 0.000 0.433 28 A N 1.057 123.874 122.820 -0.006 0.000 1.969 28 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 28 A C 2.205 179.781 177.584 -0.013 0.000 1.169 28 A CA 1.336 53.369 52.037 -0.007 0.000 0.635 28 A CB -0.502 18.495 19.000 -0.004 0.000 0.810 28 A HN 0.368 nan 8.150 nan 0.000 0.445 29 A N -1.707 121.102 122.820 -0.019 0.000 2.209 29 A HA 0.369 4.689 4.320 -0.000 0.000 0.212 29 A C 1.802 179.371 177.584 -0.025 0.000 1.158 29 A CA 1.347 53.369 52.037 -0.026 0.000 0.742 29 A CB -0.907 18.071 19.000 -0.036 0.000 0.790 29 A HN 1.886 nan 8.150 nan 0.000 0.472 30 G N -2.087 106.701 108.800 -0.020 0.000 2.131 30 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.223 30 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.223 30 G C 0.136 175.026 174.900 -0.016 0.000 0.990 30 G CA 0.224 45.315 45.100 -0.015 0.000 0.671 30 G HN 1.247 nan 8.290 nan 0.000 0.521 31 V N -0.345 119.555 119.914 -0.024 0.000 2.769 31 V HA 0.797 4.917 4.120 -0.000 0.000 0.312 31 V C -0.169 175.920 176.094 -0.009 0.000 1.058 31 V CA -0.842 61.444 62.300 -0.023 0.000 0.952 31 V CB 1.980 33.772 31.823 -0.050 0.000 1.019 31 V HN 0.275 nan 8.190 nan 0.000 0.445 32 E N 6.442 126.646 120.200 0.007 0.000 2.046 32 E HA 0.463 4.813 4.350 -0.000 0.000 0.279 32 E C -2.431 174.199 176.600 0.049 0.000 0.989 32 E CA -2.095 54.319 56.400 0.024 0.000 0.798 32 E CB 0.890 30.605 29.700 0.025 0.000 1.086 32 E HN 0.573 nan 8.360 nan 0.000 0.399 33 P HA 0.152 nan 4.420 nan 0.000 0.278 33 P C -0.580 176.837 177.300 0.194 0.000 1.238 33 P CA -0.373 62.825 63.100 0.163 0.000 0.794 33 P CB 0.854 32.661 31.700 0.179 0.000 0.955 34 E N 1.812 122.171 120.200 0.265 0.000 2.324 34 E HA -0.025 4.325 4.350 -0.000 0.000 0.271 34 E C 0.913 177.543 176.600 0.050 0.000 1.028 34 E CA 0.038 56.505 56.400 0.111 0.000 0.890 34 E CB 1.050 30.785 29.700 0.057 0.000 1.004 34 E HN 0.488 nan 8.360 nan 0.000 0.431 35 E N 3.617 123.833 120.200 0.027 0.000 2.110 35 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 35 E C 1.621 178.199 176.600 -0.036 0.000 0.988 35 E CA 1.608 58.014 56.400 0.010 0.000 0.804 35 E CB 0.014 29.721 29.700 0.012 0.000 0.745 35 E HN 0.572 nan 8.360 nan 0.000 0.458 36 A N 0.695 123.481 122.820 -0.057 0.000 1.969 36 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 36 A C 2.125 179.620 177.584 -0.149 0.000 1.169 36 A CA 1.206 53.195 52.037 -0.080 0.000 0.635 36 A CB -0.346 18.615 19.000 -0.065 0.000 0.810 36 A HN 0.111 nan 8.150 nan 0.000 0.445 37 R N -0.385 119.966 120.500 -0.249 0.000 2.075 37 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 37 R C 2.001 178.018 176.300 -0.472 0.000 1.126 37 R CA 1.410 57.207 56.100 -0.505 0.000 0.963 37 R CB -0.608 29.103 30.300 -0.982 0.000 0.858 37 R HN 0.593 nan 8.270 nan 0.000 0.435 38 I N 0.936 121.340 120.570 -0.276 0.000 2.142 38 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 38 I C 2.534 178.617 176.117 -0.056 0.000 1.078 38 I CA 1.274 62.532 61.300 -0.069 0.000 1.343 38 I CB -0.271 37.761 38.000 0.053 0.000 1.046 38 I HN 0.012 nan 8.210 nan 0.000 0.405 39 K N 1.652 122.018 120.400 -0.057 0.000 2.097 39 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 39 K C 1.996 178.564 176.600 -0.054 0.000 1.050 39 K CA 1.658 57.920 56.287 -0.041 0.000 0.938 39 K CB -0.493 31.988 32.500 -0.031 0.000 0.718 39 K HN 0.279 nan 8.250 nan 0.000 0.442 40 A N 0.724 123.494 122.820 -0.083 0.000 1.908 40 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 40 A C 2.106 179.648 177.584 -0.071 0.000 1.181 40 A CA 1.719 53.708 52.037 -0.081 0.000 0.627 40 A CB -0.753 18.183 19.000 -0.107 0.000 0.818 40 A HN 0.356 nan 8.150 nan 0.000 0.445 41 L N -0.036 121.138 121.223 -0.082 0.000 1.994 41 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 41 L C 2.451 179.306 176.870 -0.025 0.000 1.071 41 L CA 2.013 56.824 54.840 -0.049 0.000 0.745 41 L CB -0.733 41.311 42.059 -0.025 0.000 0.892 41 L HN 0.165 nan 8.230 nan 0.000 0.431 42 V N 0.279 120.184 119.914 -0.015 0.000 2.282 42 V HA -0.362 3.758 4.120 -0.000 0.000 0.249 42 V C 2.812 178.899 176.094 -0.011 0.000 1.057 42 V CA 1.878 64.175 62.300 -0.005 0.000 1.032 42 V CB -1.519 30.305 31.823 0.002 0.000 0.645 42 V HN 0.633 nan 8.190 nan 0.000 0.447 43 A N -0.178 122.631 122.820 -0.019 0.000 1.877 43 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 43 A C 2.416 179.988 177.584 -0.021 0.000 1.186 43 A CA 2.152 54.178 52.037 -0.019 0.000 0.620 43 A CB -0.821 18.165 19.000 -0.023 0.000 0.822 43 A HN 0.599 nan 8.150 nan 0.000 0.443 44 A N -0.952 121.852 122.820 -0.027 0.000 1.930 44 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 44 A C 1.831 179.400 177.584 -0.026 0.000 1.175 44 A CA 1.514 53.534 52.037 -0.028 0.000 0.627 44 A CB -0.431 18.548 19.000 -0.035 0.000 0.815 44 A HN 0.383 nan 8.150 nan 0.000 0.443 45 L N 0.279 121.488 121.223 -0.024 0.000 2.551 45 L HA 0.075 4.415 4.340 -0.000 0.000 0.228 45 L C 1.080 177.939 176.870 -0.019 0.000 1.153 45 L CA 0.665 55.490 54.840 -0.025 0.000 0.851 45 L CB -1.065 40.982 42.059 -0.021 0.000 0.959 45 L HN 0.497 nan 8.230 nan 0.000 0.451 46 E N -0.740 119.452 120.200 -0.014 0.000 2.376 46 E HA 0.276 4.626 4.350 -0.000 0.000 0.266 46 E C 1.225 177.818 176.600 -0.011 0.000 1.009 46 E CA 0.669 57.063 56.400 -0.009 0.000 0.902 46 E CB 0.233 29.928 29.700 -0.008 0.000 0.972 46 E HN 0.373 nan 8.360 nan 0.000 0.439 47 G N 2.902 111.698 108.800 -0.008 0.000 2.234 47 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 47 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 47 G C 0.195 175.088 174.900 -0.013 0.000 0.987 47 G CA 0.206 45.301 45.100 -0.008 0.000 0.625 47 G HN 0.511 nan 8.290 nan 0.000 0.532 48 V N 2.170 122.072 119.914 -0.020 0.000 2.389 48 V HA 0.347 4.467 4.120 -0.000 0.000 0.264 48 V C 0.560 176.632 176.094 -0.036 0.000 1.049 48 V CA -0.697 61.585 62.300 -0.030 0.000 0.932 48 V CB 1.391 33.191 31.823 -0.039 0.000 1.011 48 V HN 0.401 nan 8.190 nan 0.000 0.475 49 N N 5.101 123.783 118.700 -0.029 0.000 2.448 49 N HA 0.217 4.957 4.740 -0.000 0.000 0.250 49 N C 0.996 176.471 175.510 -0.058 0.000 1.136 49 N CA 0.052 53.086 53.050 -0.027 0.000 0.953 49 N CB 0.746 39.229 38.487 -0.006 0.000 1.251 49 N HN 0.631 nan 8.380 nan 0.000 0.502 50 I N 2.317 122.811 120.570 -0.126 0.000 2.163 50 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 50 I C 1.130 177.165 176.117 -0.136 0.000 1.085 50 I CA 1.453 62.617 61.300 -0.227 0.000 1.347 50 I CB -0.025 37.622 38.000 -0.588 0.000 1.044 50 I HN 0.452 nan 8.210 nan 0.000 0.408 51 D N 0.569 120.942 120.400 -0.045 0.000 2.104 51 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 51 D C 2.084 178.398 176.300 0.023 0.000 0.994 51 D CA 1.177 55.211 54.000 0.055 0.000 0.830 51 D CB -0.203 40.671 40.800 0.123 0.000 0.959 51 D HN 0.381 nan 8.370 nan 0.000 0.452 52 E N 0.242 120.448 120.200 0.009 0.000 2.106 52 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 52 E C 2.237 178.835 176.600 -0.004 0.000 0.984 52 E CA 0.495 56.898 56.400 0.005 0.000 0.806 52 E CB 0.096 29.798 29.700 0.004 0.000 0.750 52 E HN 0.143 nan 8.360 nan 0.000 0.458 53 V N 1.814 121.717 119.914 -0.018 0.000 2.261 53 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 53 V C 2.303 178.389 176.094 -0.013 0.000 1.047 53 V CA 1.226 63.514 62.300 -0.021 0.000 1.015 53 V CB -0.362 31.439 31.823 -0.038 0.000 0.642 53 V HN 0.257 nan 8.190 nan 0.000 0.446 54 I N 0.218 120.780 120.570 -0.014 0.000 2.127 54 I HA -0.235 3.935 4.170 -0.000 0.000 0.241 54 I C 2.623 178.747 176.117 0.012 0.000 1.075 54 I CA 2.004 63.305 61.300 0.003 0.000 1.334 54 I CB -1.258 36.752 38.000 0.016 0.000 1.040 54 I HN 0.519 nan 8.210 nan 0.000 0.405 55 E N 1.232 121.441 120.200 0.015 0.000 2.072 55 E HA -0.228 4.122 4.350 -0.000 0.000 0.190 55 E C 1.329 177.935 176.600 0.011 0.000 0.982 55 E CA 0.967 57.376 56.400 0.016 0.000 0.803 55 E CB 0.052 29.764 29.700 0.020 0.000 0.755 55 E HN 0.054 nan 8.360 nan 0.000 0.453 56 K N 1.093 121.497 120.400 0.007 0.000 2.911 56 K HA 0.208 4.528 4.320 -0.000 0.000 0.239 56 K C -0.886 175.716 176.600 0.002 0.000 1.090 56 K CA 0.066 56.355 56.287 0.004 0.000 1.225 56 K CB -0.231 32.271 32.500 0.003 0.000 1.087 56 K HN 0.152 nan 8.250 nan 0.000 0.464 57 A N 1.122 123.944 122.820 0.004 0.000 2.655 57 A HA 0.472 4.792 4.320 -0.000 0.000 0.297 57 A C 0.684 178.270 177.584 0.003 0.000 1.461 57 A CA 0.119 52.158 52.037 0.003 0.000 1.146 57 A CB -0.882 18.122 19.000 0.006 0.000 1.108 57 A HN 0.555 nan 8.150 nan 0.000 0.550 58 A N 0.000 122.821 122.820 0.002 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 52.038 52.037 0.002 0.000 0.836 58 A CB 0.000 19.000 19.000 0.000 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486