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_D 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 0.000 176.212 176.300 -0.147 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 E N 1.236 121.414 120.200 -0.037 0.000 2.153 2 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 2 E C 1.044 177.541 176.600 -0.172 0.000 0.988 2 E CA 2.147 58.498 56.400 -0.082 0.000 0.811 2 E CB -0.623 28.923 29.700 -0.256 0.000 0.746 2 E HN 0.812 nan 8.360 nan 0.000 0.466 3 Y N 1.353 121.646 120.300 -0.013 0.000 2.263 3 Y HA -0.088 4.462 4.550 -0.000 0.000 0.292 3 Y C 2.687 178.568 175.900 -0.031 0.000 1.130 3 Y CA 0.936 59.028 58.100 -0.012 0.000 1.179 3 Y CB -0.281 38.166 38.460 -0.021 0.000 0.998 3 Y HN -0.134 nan 8.280 nan 0.000 0.532 4 V N -1.214 118.715 119.914 0.026 0.000 2.307 4 V HA -0.296 3.824 4.120 -0.000 0.000 0.245 4 V C 1.822 177.892 176.094 -0.040 0.000 1.045 4 V CA 1.639 63.898 62.300 -0.068 0.000 1.024 4 V CB -0.912 30.794 31.823 -0.195 0.000 0.651 4 V HN 0.309 nan 8.190 nan 0.000 0.449 5 Y N 1.024 121.335 120.300 0.018 0.000 2.207 5 Y HA -0.171 4.379 4.550 -0.000 0.000 0.287 5 Y C 2.578 178.480 175.900 0.004 0.000 1.156 5 Y CA 0.952 59.054 58.100 0.004 0.000 1.182 5 Y CB -1.314 37.137 38.460 -0.015 0.000 0.979 5 Y HN 0.194 nan 8.280 nan 0.000 0.521 6 A N 0.009 122.914 122.820 0.141 0.000 1.902 6 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 6 A C 2.513 180.151 177.584 0.090 0.000 1.181 6 A CA 1.912 54.000 52.037 0.085 0.000 0.623 6 A CB -1.210 17.815 19.000 0.042 0.000 0.818 6 A HN 0.389 nan 8.150 nan 0.000 0.443 7 A N -0.782 122.091 122.820 0.089 0.000 1.902 7 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 7 A C 1.994 179.639 177.584 0.103 0.000 1.181 7 A CA 1.693 53.779 52.037 0.081 0.000 0.623 7 A CB -0.485 18.547 19.000 0.053 0.000 0.818 7 A HN 0.386 nan 8.150 nan 0.000 0.443 8 L N -0.884 120.404 121.223 0.107 0.000 2.093 8 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 8 L C 2.358 179.316 176.870 0.147 0.000 1.085 8 L CA 1.469 56.392 54.840 0.138 0.000 0.755 8 L CB -1.182 40.961 42.059 0.141 0.000 0.904 8 L HN 0.469 nan 8.230 nan 0.000 0.435 9 L N -1.002 120.292 121.223 0.118 0.000 1.970 9 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 9 L C 2.353 179.266 176.870 0.073 0.000 1.071 9 L CA 1.739 56.628 54.840 0.081 0.000 0.751 9 L CB -0.897 41.200 42.059 0.062 0.000 0.889 9 L HN 0.109 nan 8.230 nan 0.000 0.432 10 L N -0.341 120.931 121.223 0.081 0.000 1.990 10 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 10 L C 2.703 179.622 176.870 0.081 0.000 1.072 10 L CA 2.338 57.221 54.840 0.071 0.000 0.755 10 L CB -1.538 40.568 42.059 0.078 0.000 0.889 10 L HN 0.589 nan 8.230 nan 0.000 0.432 11 H N -0.578 118.508 119.070 0.026 0.000 2.319 11 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 11 H C 2.377 177.717 175.328 0.020 0.000 1.092 11 H CA 1.933 57.994 56.048 0.022 0.000 1.302 11 H CB 0.008 29.784 29.762 0.024 0.000 1.373 11 H HN 0.462 nan 8.280 nan 0.000 0.497 12 S N -1.063 114.636 115.700 -0.003 0.000 2.442 12 S HA -0.079 4.391 4.470 -0.000 0.000 0.236 12 S C 1.903 176.457 174.600 -0.077 0.000 1.007 12 S CA 1.066 59.235 58.200 -0.052 0.000 0.965 12 S CB -0.342 62.874 63.200 0.026 0.000 0.773 12 S HN 0.230 nan 8.310 nan 0.000 0.504 13 V N 0.825 120.706 119.914 -0.056 0.000 3.427 13 V HA 0.483 4.603 4.120 -0.000 0.000 0.305 13 V C 1.323 177.386 176.094 -0.052 0.000 1.412 13 V CA 0.437 62.712 62.300 -0.041 0.000 1.086 13 V CB -0.348 31.467 31.823 -0.012 0.000 0.964 13 V HN 0.746 nan 8.190 nan 0.000 0.439 14 G N 1.174 109.918 108.800 -0.093 0.000 2.176 14 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.252 14 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.252 14 G C 0.139 175.020 174.900 -0.033 0.000 1.024 14 G CA 0.412 45.460 45.100 -0.086 0.000 0.755 14 G HN 0.484 nan 8.290 nan 0.000 0.507 15 K N 0.100 120.495 120.400 -0.009 0.000 2.123 15 K HA 0.381 4.701 4.320 -0.000 0.000 0.259 15 K C 0.428 177.051 176.600 0.038 0.000 0.960 15 K CA -0.686 55.610 56.287 0.015 0.000 0.872 15 K CB 1.418 33.930 32.500 0.020 0.000 1.079 15 K HN 0.334 nan 8.250 nan 0.000 0.440 16 E N 2.395 122.617 120.200 0.036 0.000 2.392 16 E HA 0.014 4.364 4.350 -0.000 0.000 0.264 16 E C -0.678 175.953 176.600 0.051 0.000 1.024 16 E CA -0.118 56.309 56.400 0.045 0.000 0.903 16 E CB 0.551 30.271 29.700 0.033 0.000 0.963 16 E HN 0.361 nan 8.360 nan 0.000 0.432 17 I N 5.725 126.329 120.570 0.058 0.000 2.269 17 I HA 0.154 4.324 4.170 -0.000 0.000 0.293 17 I C 0.170 176.311 176.117 0.039 0.000 1.106 17 I CA 0.068 61.401 61.300 0.054 0.000 1.248 17 I CB -0.229 37.805 38.000 0.056 0.000 1.444 17 I HN 0.519 nan 8.210 nan 0.000 0.497 18 N N 2.968 121.691 118.700 0.038 0.000 3.418 18 N HA 0.215 4.955 4.740 -0.000 0.000 0.316 18 N C 0.679 176.210 175.510 0.034 0.000 1.601 18 N CA -0.797 52.271 53.050 0.030 0.000 0.805 18 N CB 0.727 39.227 38.487 0.021 0.000 1.873 18 N HN 0.166 nan 8.380 nan 0.000 0.615 19 E N 0.397 120.613 120.200 0.026 0.000 2.058 19 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 19 E C 1.000 177.621 176.600 0.036 0.000 0.997 19 E CA 1.978 58.395 56.400 0.029 0.000 0.801 19 E CB -0.168 29.542 29.700 0.018 0.000 0.746 19 E HN 0.601 nan 8.360 nan 0.000 0.450 20 E N 0.705 120.922 120.200 0.029 0.000 2.031 20 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 20 E C 1.916 178.534 176.600 0.032 0.000 0.994 20 E CA 1.419 57.835 56.400 0.027 0.000 0.800 20 E CB -0.311 29.402 29.700 0.021 0.000 0.752 20 E HN 0.271 nan 8.360 nan 0.000 0.447 21 N N 0.228 118.948 118.700 0.033 0.000 2.142 21 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 21 N C 1.886 177.423 175.510 0.044 0.000 1.023 21 N CA 0.728 53.798 53.050 0.035 0.000 0.852 21 N CB -0.290 38.218 38.487 0.034 0.000 0.998 21 N HN 0.127 nan 8.380 nan 0.000 0.424 22 L N 1.060 122.317 121.223 0.057 0.000 2.017 22 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 22 L C 2.482 179.399 176.870 0.077 0.000 1.073 22 L CA 1.281 56.168 54.840 0.079 0.000 0.745 22 L CB -0.332 41.793 42.059 0.111 0.000 0.894 22 L HN 0.161 nan 8.230 nan 0.000 0.432 23 K N 0.136 120.579 120.400 0.072 0.000 2.032 23 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 23 K C 2.094 178.718 176.600 0.041 0.000 1.048 23 K CA 1.594 57.920 56.287 0.065 0.000 0.927 23 K CB -0.190 32.342 32.500 0.053 0.000 0.712 23 K HN 0.278 nan 8.250 nan 0.000 0.441 24 A N 0.346 123.185 122.820 0.033 0.000 1.908 24 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 24 A C 2.270 179.863 177.584 0.016 0.000 1.181 24 A CA 1.827 53.877 52.037 0.022 0.000 0.627 24 A CB -0.695 18.317 19.000 0.020 0.000 0.818 24 A HN 0.192 nan 8.150 nan 0.000 0.445 25 V N 0.005 119.930 119.914 0.018 0.000 2.307 25 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 25 V C 2.521 178.612 176.094 -0.006 0.000 1.045 25 V CA 1.565 63.870 62.300 0.010 0.000 1.024 25 V CB -0.615 31.219 31.823 0.018 0.000 0.651 25 V HN 0.474 nan 8.190 nan 0.000 0.449 26 L N -0.336 120.879 121.223 -0.013 0.000 2.056 26 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 26 L C 2.560 179.414 176.870 -0.026 0.000 1.078 26 L CA 1.849 56.661 54.840 -0.047 0.000 0.749 26 L CB -1.544 40.470 42.059 -0.075 0.000 0.901 26 L HN 0.441 nan 8.230 nan 0.000 0.433 27 Q N -0.650 119.148 119.800 -0.002 0.000 2.112 27 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 27 Q C 2.223 178.221 176.000 -0.004 0.000 0.987 27 Q CA 1.857 57.661 55.803 0.002 0.000 0.858 27 Q CB -0.215 28.530 28.738 0.011 0.000 0.905 27 Q HN 0.545 nan 8.270 nan 0.000 0.420 28 A N 0.688 123.505 122.820 -0.004 0.000 2.067 28 A HA 0.000 4.320 4.320 -0.000 0.000 0.219 28 A C 2.145 179.722 177.584 -0.012 0.000 1.158 28 A CA 1.259 53.293 52.037 -0.006 0.000 0.661 28 A CB -0.432 18.566 19.000 -0.004 0.000 0.801 28 A HN 0.378 nan 8.150 nan 0.000 0.452 29 A N -1.721 121.088 122.820 -0.019 0.000 2.206 29 A HA 0.385 4.705 4.320 -0.000 0.000 0.211 29 A C 1.779 179.350 177.584 -0.022 0.000 1.158 29 A CA 1.305 53.327 52.037 -0.025 0.000 0.761 29 A CB -0.784 18.193 19.000 -0.038 0.000 0.801 29 A HN 1.831 nan 8.150 nan 0.000 0.473 30 G N -1.561 107.229 108.800 -0.016 0.000 2.134 30 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.209 30 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.209 30 G C 0.242 175.137 174.900 -0.010 0.000 0.993 30 G CA 0.456 45.550 45.100 -0.011 0.000 0.669 30 G HN 1.756 nan 8.290 nan 0.000 0.519 31 V N -3.369 116.536 119.914 -0.014 0.000 2.919 31 V HA 0.897 5.017 4.120 -0.000 0.000 0.316 31 V C -0.110 175.987 176.094 0.004 0.000 1.077 31 V CA -1.558 60.737 62.300 -0.009 0.000 0.977 31 V CB 2.213 34.022 31.823 -0.025 0.000 1.039 31 V HN 0.055 nan 8.190 nan 0.000 0.441 32 E N 4.128 124.338 120.200 0.018 0.000 2.052 32 E HA 0.454 4.804 4.350 -0.000 0.000 0.283 32 E C -2.337 174.300 176.600 0.062 0.000 1.071 32 E CA -1.758 54.662 56.400 0.034 0.000 0.851 32 E CB 1.160 30.879 29.700 0.031 0.000 1.066 32 E HN 0.774 nan 8.360 nan 0.000 0.396 33 P HA 0.149 nan 4.420 nan 0.000 0.277 33 P C -0.302 177.114 177.300 0.194 0.000 1.240 33 P CA -0.452 62.759 63.100 0.186 0.000 0.798 33 P CB 0.900 32.728 31.700 0.213 0.000 0.979 34 E N 1.169 121.529 120.200 0.267 0.000 2.152 34 E HA 0.033 4.383 4.350 -0.000 0.000 0.285 34 E C 0.944 177.540 176.600 -0.006 0.000 1.043 34 E CA -0.091 56.361 56.400 0.088 0.000 0.839 34 E CB 0.469 30.196 29.700 0.045 0.000 1.069 34 E HN 0.288 nan 8.360 nan 0.000 0.399 35 E N 4.247 124.448 120.200 0.002 0.000 2.097 35 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 35 E C 1.546 178.102 176.600 -0.074 0.000 1.000 35 E CA 1.946 58.334 56.400 -0.020 0.000 0.804 35 E CB -0.266 29.431 29.700 -0.005 0.000 0.740 35 E HN 0.640 nan 8.360 nan 0.000 0.454 36 A N 0.621 123.392 122.820 -0.082 0.000 1.908 36 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 36 A C 2.190 179.670 177.584 -0.173 0.000 1.181 36 A CA 1.816 53.793 52.037 -0.100 0.000 0.627 36 A CB -0.444 18.510 19.000 -0.077 0.000 0.818 36 A HN 0.195 nan 8.150 nan 0.000 0.445 37 R N -0.770 119.551 120.500 -0.298 0.000 2.093 37 R HA 0.072 4.412 4.340 -0.000 0.000 0.224 37 R C 2.040 178.016 176.300 -0.540 0.000 1.101 37 R CA 1.223 57.012 56.100 -0.518 0.000 0.979 37 R CB -0.448 29.302 30.300 -0.916 0.000 0.877 37 R HN 0.566 nan 8.270 nan 0.000 0.441 38 I N 1.248 121.554 120.570 -0.439 0.000 2.127 38 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 38 I C 2.284 178.340 176.117 -0.102 0.000 1.075 38 I CA 1.560 62.757 61.300 -0.171 0.000 1.334 38 I CB -0.259 37.737 38.000 -0.005 0.000 1.040 38 I HN 0.132 nan 8.210 nan 0.000 0.405 39 K N 0.761 121.104 120.400 -0.095 0.000 2.057 39 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 39 K C 2.255 178.815 176.600 -0.067 0.000 1.049 39 K CA 1.480 57.730 56.287 -0.061 0.000 0.931 39 K CB -0.239 32.230 32.500 -0.050 0.000 0.714 39 K HN 0.318 nan 8.250 nan 0.000 0.440 40 A N 1.260 124.023 122.820 -0.096 0.000 1.902 40 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 40 A C 2.075 179.616 177.584 -0.071 0.000 1.181 40 A CA 1.178 53.165 52.037 -0.083 0.000 0.623 40 A CB -0.460 18.480 19.000 -0.099 0.000 0.818 40 A HN 0.230 nan 8.150 nan 0.000 0.443 41 L N -0.143 121.030 121.223 -0.084 0.000 2.027 41 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 41 L C 2.412 179.264 176.870 -0.029 0.000 1.074 41 L CA 1.753 56.563 54.840 -0.050 0.000 0.745 41 L CB -0.504 41.536 42.059 -0.032 0.000 0.898 41 L HN 0.157 nan 8.230 nan 0.000 0.433 42 V N 0.312 120.212 119.914 -0.023 0.000 2.252 42 V HA -0.374 3.746 4.120 -0.000 0.000 0.249 42 V C 2.809 178.894 176.094 -0.016 0.000 1.056 42 V CA 1.939 64.232 62.300 -0.011 0.000 1.022 42 V CB -1.573 30.247 31.823 -0.005 0.000 0.641 42 V HN 0.617 nan 8.190 nan 0.000 0.445 43 A N -0.074 122.732 122.820 -0.023 0.000 1.908 43 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 43 A C 2.395 179.965 177.584 -0.022 0.000 1.181 43 A CA 2.263 54.287 52.037 -0.022 0.000 0.627 43 A CB -0.867 18.118 19.000 -0.026 0.000 0.818 43 A HN 0.634 nan 8.150 nan 0.000 0.445 44 A N -0.768 122.035 122.820 -0.028 0.000 2.015 44 A HA 0.079 4.399 4.320 -0.000 0.000 0.219 44 A C 1.951 179.519 177.584 -0.026 0.000 1.163 44 A CA 1.289 53.309 52.037 -0.028 0.000 0.646 44 A CB -0.433 18.547 19.000 -0.034 0.000 0.806 44 A HN 0.470 nan 8.150 nan 0.000 0.448 45 L N -0.083 121.126 121.223 -0.024 0.000 2.591 45 L HA 0.060 4.400 4.340 -0.000 0.000 0.228 45 L C 0.124 176.983 176.870 -0.019 0.000 1.133 45 L CA -0.278 54.547 54.840 -0.025 0.000 0.880 45 L CB -0.146 41.899 42.059 -0.023 0.000 1.033 45 L HN 0.263 nan 8.230 nan 0.000 0.450 46 E N 0.984 121.175 120.200 -0.014 0.000 2.465 46 E HA 0.016 4.366 4.350 -0.000 0.000 0.260 46 E C 1.168 177.761 176.600 -0.011 0.000 0.980 46 E CA 0.954 57.349 56.400 -0.009 0.000 0.927 46 E CB 0.667 30.362 29.700 -0.008 0.000 0.934 46 E HN 0.358 nan 8.360 nan 0.000 0.459 47 G N 2.267 111.063 108.800 -0.007 0.000 2.189 47 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.267 47 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.267 47 G C 0.426 175.319 174.900 -0.012 0.000 0.975 47 G CA 0.421 45.517 45.100 -0.007 0.000 0.644 47 G HN 0.407 nan 8.290 nan 0.000 0.537 48 V N 1.550 121.452 119.914 -0.019 0.000 2.455 48 V HA 0.329 4.449 4.120 -0.000 0.000 0.273 48 V C 0.614 176.686 176.094 -0.037 0.000 1.045 48 V CA -0.535 61.747 62.300 -0.030 0.000 0.976 48 V CB 1.483 33.282 31.823 -0.040 0.000 0.993 48 V HN 0.405 nan 8.190 nan 0.000 0.475 49 N N 5.046 123.728 118.700 -0.031 0.000 2.482 49 N HA 0.260 5.000 4.740 -0.000 0.000 0.242 49 N C 0.822 176.295 175.510 -0.061 0.000 1.100 49 N CA -0.054 52.979 53.050 -0.028 0.000 0.946 49 N CB 0.760 39.244 38.487 -0.005 0.000 1.227 49 N HN 0.630 nan 8.380 nan 0.000 0.508 50 I N 1.625 122.111 120.570 -0.140 0.000 2.226 50 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 50 I C 1.290 177.330 176.117 -0.128 0.000 1.100 50 I CA 0.857 62.017 61.300 -0.233 0.000 1.374 50 I CB 0.061 37.706 38.000 -0.591 0.000 1.057 50 I HN 0.424 nan 8.210 nan 0.000 0.413 51 D N 0.613 120.994 120.400 -0.032 0.000 2.104 51 D HA -0.243 4.397 4.640 -0.000 0.000 0.194 51 D C 2.029 178.345 176.300 0.026 0.000 0.994 51 D CA 1.319 55.357 54.000 0.064 0.000 0.830 51 D CB -0.341 40.535 40.800 0.125 0.000 0.959 51 D HN 0.435 nan 8.370 nan 0.000 0.452 52 E N 0.982 121.190 120.200 0.013 0.000 2.110 52 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 52 E C 2.115 178.713 176.600 -0.003 0.000 0.988 52 E CA 0.740 57.144 56.400 0.006 0.000 0.804 52 E CB 0.131 29.834 29.700 0.004 0.000 0.745 52 E HN 0.041 nan 8.360 nan 0.000 0.458 53 V N 1.402 121.306 119.914 -0.016 0.000 2.343 53 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 53 V C 2.512 178.599 176.094 -0.012 0.000 1.051 53 V CA 1.665 63.953 62.300 -0.020 0.000 1.036 53 V CB -0.408 31.393 31.823 -0.037 0.000 0.654 53 V HN 0.291 nan 8.190 nan 0.000 0.451 54 I N -0.541 120.024 120.570 -0.008 0.000 2.163 54 I HA -0.178 3.992 4.170 -0.000 0.000 0.240 54 I C 2.657 178.780 176.117 0.011 0.000 1.081 54 I CA 1.386 62.689 61.300 0.005 0.000 1.353 54 I CB -0.386 37.625 38.000 0.018 0.000 1.054 54 I HN 0.276 nan 8.210 nan 0.000 0.407 55 E N 1.121 121.330 120.200 0.014 0.000 2.267 55 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 55 E C 1.905 178.510 176.600 0.009 0.000 0.998 55 E CA 0.906 57.315 56.400 0.014 0.000 0.830 55 E CB -0.139 29.571 29.700 0.017 0.000 0.751 55 E HN 0.517 nan 8.360 nan 0.000 0.491 56 K N 0.159 120.562 120.400 0.005 0.000 2.525 56 K HA 0.132 4.452 4.320 -0.000 0.000 0.192 56 K C 0.405 177.007 176.600 0.003 0.000 1.029 56 K CA 0.195 56.484 56.287 0.003 0.000 1.029 56 K CB 0.293 32.792 32.500 -0.000 0.000 0.814 56 K HN -0.100 nan 8.250 nan 0.000 0.503 57 A N 0.925 123.747 122.820 0.005 0.000 2.313 57 A HA 0.687 5.007 4.320 -0.000 0.000 0.323 57 A C -0.043 177.546 177.584 0.008 0.000 1.133 57 A CA -0.355 51.685 52.037 0.005 0.000 0.847 57 A CB 0.843 19.846 19.000 0.005 0.000 1.308 57 A HN 0.451 nan 8.150 nan 0.000 0.475 58 A N 0.000 122.825 122.820 0.008 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 52.042 52.037 0.009 0.000 0.836 58 A CB 0.000 19.006 19.000 0.011 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486