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 3erm_1_D DATA FIRST_RESID 19 DATA SEQUENCE DRKLADAHDQ XLELAELLTD VLIKNVPGLS EKHAEDASIY XAKNRAVFAA DATA SEQUENCE AFKNNATALS ELSEP 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 19 D HA 0.000 nan 4.640 nan 0.000 0.175 19 D C 0.000 176.300 176.300 0.000 0.000 2.045 19 D CA 0.000 54.000 54.000 0.000 0.000 0.868 19 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 20 R N 1.159 121.660 120.500 0.001 0.000 2.119 20 R HA -0.127 4.213 4.340 -0.000 0.000 0.246 20 R C 1.668 177.973 176.300 0.008 0.000 1.146 20 R CA 1.984 58.086 56.100 0.003 0.000 0.962 20 R CB -0.069 30.233 30.300 0.002 0.000 0.863 20 R HN 0.158 nan 8.270 nan 0.000 0.442 21 K N 0.116 120.522 120.400 0.010 0.000 2.288 21 K HA -0.014 4.306 4.320 -0.000 0.000 0.201 21 K C 2.084 178.698 176.600 0.022 0.000 1.048 21 K CA 0.818 57.114 56.287 0.015 0.000 0.956 21 K CB 0.050 32.557 32.500 0.012 0.000 0.746 21 K HN 0.226 nan 8.250 nan 0.000 0.461 22 L N 0.418 121.654 121.223 0.022 0.000 2.027 22 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 22 L C 2.607 179.509 176.870 0.053 0.000 1.074 22 L CA 1.119 55.980 54.840 0.035 0.000 0.745 22 L CB -0.719 41.355 42.059 0.025 0.000 0.898 22 L HN 0.175 nan 8.230 nan 0.000 0.433 23 A N 0.304 123.141 122.820 0.029 0.000 1.903 23 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 23 A C 1.946 179.566 177.584 0.061 0.000 1.191 23 A CA 2.278 54.332 52.037 0.029 0.000 0.638 23 A CB -0.681 18.320 19.000 0.001 0.000 0.823 23 A HN 0.436 nan 8.150 nan 0.000 0.451 24 D N -0.042 120.383 120.400 0.043 0.000 2.104 24 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 24 D C 2.267 178.596 176.300 0.049 0.000 0.994 24 D CA 1.687 55.711 54.000 0.039 0.000 0.830 24 D CB -0.494 40.321 40.800 0.024 0.000 0.959 24 D HN 0.471 nan 8.370 nan 0.000 0.452 25 A N 0.800 123.652 122.820 0.053 0.000 1.898 25 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 25 A C 2.099 179.713 177.584 0.050 0.000 1.181 25 A CA 1.415 53.478 52.037 0.042 0.000 0.620 25 A CB -0.848 18.175 19.000 0.037 0.000 0.819 25 A HN 0.316 nan 8.150 nan 0.000 0.442 26 H N 0.181 119.250 119.070 -0.002 0.000 2.319 26 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 26 H C 1.456 176.781 175.328 -0.004 0.000 1.092 26 H CA 2.140 58.186 56.048 -0.003 0.000 1.302 26 H CB -0.128 29.633 29.762 -0.002 0.000 1.373 26 H HN 0.420 nan 8.280 nan 0.000 0.497 27 D N 0.578 121.066 120.400 0.147 0.000 2.144 27 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 27 D C 1.147 177.456 176.300 0.016 0.000 0.984 27 D CA 0.708 54.759 54.000 0.084 0.000 0.834 27 D CB -0.055 40.783 40.800 0.065 0.000 0.955 27 D HN 0.479 nan 8.370 nan 0.000 0.465 31 E N 1.051 121.231 120.200 -0.034 0.000 2.110 31 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 31 E C 2.034 178.614 176.600 -0.034 0.000 0.988 31 E CA 1.770 58.155 56.400 -0.025 0.000 0.804 31 E CB 0.224 29.914 29.700 -0.017 0.000 0.745 31 E HN 0.331 nan 8.360 nan 0.000 0.458 32 L N 0.880 122.077 121.223 -0.043 0.000 2.017 32 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 32 L C 2.373 179.210 176.870 -0.056 0.000 1.073 32 L CA 2.144 56.954 54.840 -0.050 0.000 0.745 32 L CB -0.693 41.334 42.059 -0.054 0.000 0.894 32 L HN 0.201 nan 8.230 nan 0.000 0.432 33 A N -0.793 121.991 122.820 -0.061 0.000 1.908 33 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 33 A C 2.166 179.726 177.584 -0.041 0.000 1.181 33 A CA 1.959 53.962 52.037 -0.056 0.000 0.627 33 A CB -0.638 18.326 19.000 -0.060 0.000 0.818 33 A HN 0.606 nan 8.150 nan 0.000 0.445 34 E N -0.345 119.834 120.200 -0.035 0.000 2.017 34 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 34 E C 2.121 178.705 176.600 -0.027 0.000 0.997 34 E CA 1.172 57.557 56.400 -0.026 0.000 0.804 34 E CB -0.439 29.250 29.700 -0.019 0.000 0.757 34 E HN 0.612 nan 8.360 nan 0.000 0.448 35 L N 0.733 121.938 121.223 -0.030 0.000 2.043 35 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 35 L C 2.628 179.476 176.870 -0.037 0.000 1.075 35 L CA 0.646 55.467 54.840 -0.031 0.000 0.752 35 L CB -0.308 41.731 42.059 -0.034 0.000 0.891 35 L HN 0.157 nan 8.230 nan 0.000 0.432 36 L N -0.634 120.562 121.223 -0.045 0.000 2.012 36 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 36 L C 2.543 179.392 176.870 -0.035 0.000 1.073 36 L CA 2.164 56.974 54.840 -0.050 0.000 0.748 36 L CB -1.013 41.009 42.059 -0.063 0.000 0.891 36 L HN 0.232 nan 8.230 nan 0.000 0.431 37 T N -1.032 113.505 114.554 -0.028 0.000 2.652 37 T HA -0.240 4.109 4.350 -0.000 0.000 0.267 37 T C 1.573 176.265 174.700 -0.013 0.000 1.039 37 T CA 1.712 63.802 62.100 -0.017 0.000 1.153 37 T CB -0.387 68.472 68.868 -0.015 0.000 0.863 37 T HN 0.392 nan 8.240 nan 0.000 0.428 38 D N 0.734 121.124 120.400 -0.016 0.000 2.104 38 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 38 D C 2.260 178.552 176.300 -0.014 0.000 0.994 38 D CA 1.436 55.428 54.000 -0.013 0.000 0.830 38 D CB -0.278 40.514 40.800 -0.014 0.000 0.959 38 D HN 0.297 nan 8.370 nan 0.000 0.452 39 V N -0.569 119.333 119.914 -0.020 0.000 2.343 39 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 39 V C 2.262 178.347 176.094 -0.015 0.000 1.051 39 V CA 1.419 63.706 62.300 -0.022 0.000 1.036 39 V CB -0.763 31.040 31.823 -0.034 0.000 0.654 39 V HN 0.273 nan 8.190 nan 0.000 0.451 40 L N 0.400 121.615 121.223 -0.013 0.000 2.027 40 L HA -0.043 4.297 4.340 -0.000 0.000 0.206 40 L C 2.741 179.614 176.870 0.004 0.000 1.074 40 L CA 2.224 57.062 54.840 -0.003 0.000 0.745 40 L CB -0.647 41.412 42.059 0.001 0.000 0.898 40 L HN 0.536 nan 8.230 nan 0.000 0.433 41 I N -2.568 118.005 120.570 0.005 0.000 2.493 41 I HA -0.209 3.961 4.170 -0.000 0.000 0.254 41 I C 2.219 178.339 176.117 0.005 0.000 1.160 41 I CA 1.477 62.782 61.300 0.009 0.000 1.445 41 I CB -0.353 37.652 38.000 0.009 0.000 1.086 41 I HN 0.103 nan 8.210 nan 0.000 0.433 42 K N 0.694 121.093 120.400 -0.001 0.000 2.365 42 K HA 0.082 4.402 4.320 -0.000 0.000 0.197 42 K C 0.910 177.509 176.600 -0.001 0.000 1.042 42 K CA 0.521 56.807 56.287 -0.002 0.000 0.987 42 K CB -0.038 32.459 32.500 -0.006 0.000 0.779 42 K HN 0.439 nan 8.250 nan 0.000 0.484 43 N N 0.165 118.865 118.700 -0.001 0.000 2.181 43 N HA 0.038 4.778 4.740 -0.000 0.000 0.207 43 N C -0.552 174.961 175.510 0.004 0.000 1.182 43 N CA 0.180 53.230 53.050 0.000 0.000 0.893 43 N CB 1.401 39.886 38.487 -0.004 0.000 1.032 43 N HN -0.172 nan 8.380 nan 0.000 0.513 44 V N 4.267 124.185 119.914 0.007 0.000 2.294 44 V HA 0.276 4.396 4.120 -0.000 0.000 0.272 44 V C -2.157 173.941 176.094 0.008 0.000 1.027 44 V CA -1.716 60.589 62.300 0.009 0.000 0.823 44 V CB 0.987 32.817 31.823 0.012 0.000 1.030 44 V HN -0.035 nan 8.190 nan 0.000 0.457 45 P HA -0.155 nan 4.420 nan 0.000 0.255 45 P C 1.137 178.441 177.300 0.007 0.000 1.114 45 P CA 1.300 64.403 63.100 0.006 0.000 0.765 45 P CB 0.046 31.748 31.700 0.004 0.000 0.694 46 G N 2.619 111.424 108.800 0.008 0.000 2.379 46 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.281 46 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.281 46 G C -0.140 174.770 174.900 0.017 0.000 0.855 46 G CA 0.061 45.167 45.100 0.012 0.000 1.105 46 G HN 0.573 nan 8.290 nan 0.000 0.482 47 L N 0.367 121.602 121.223 0.020 0.000 2.318 47 L HA 0.615 4.955 4.340 -0.000 0.000 0.277 47 L C 0.395 177.299 176.870 0.056 0.000 1.008 47 L CA 0.003 54.859 54.840 0.027 0.000 0.846 47 L CB 1.299 43.364 42.059 0.011 0.000 1.220 47 L HN 0.442 nan 8.230 nan 0.000 0.423 48 S N 2.575 118.333 115.700 0.097 0.000 3.580 48 S HA -0.191 4.279 4.470 -0.000 0.000 0.472 48 S C 1.039 175.727 174.600 0.148 0.000 0.730 48 S CA 1.189 59.525 58.200 0.226 0.000 1.324 48 S CB -0.544 62.874 63.200 0.364 0.000 1.439 48 S HN 0.951 nan 8.310 nan 0.000 0.676 49 E N 3.796 124.035 120.200 0.066 0.000 2.060 49 E HA -0.103 4.247 4.350 -0.000 0.000 0.189 49 E C 1.828 178.397 176.600 -0.052 0.000 0.974 49 E CA 1.323 57.726 56.400 0.005 0.000 0.808 49 E CB -0.062 29.634 29.700 -0.007 0.000 0.768 49 E HN 0.792 nan 8.360 nan 0.000 0.453 50 K N -0.358 119.944 120.400 -0.163 0.000 2.147 50 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 50 K C 2.027 178.482 176.600 -0.242 0.000 1.049 50 K CA 1.598 57.735 56.287 -0.250 0.000 0.936 50 K CB -0.468 31.819 32.500 -0.356 0.000 0.722 50 K HN 0.287 nan 8.250 nan 0.000 0.446 51 H N 1.070 120.138 119.070 -0.002 0.000 2.372 51 H HA 0.130 4.686 4.556 -0.000 0.000 0.301 51 H C 2.492 177.818 175.328 -0.003 0.000 1.065 51 H CA 1.164 57.210 56.048 -0.003 0.000 1.364 51 H CB -0.328 29.431 29.762 -0.005 0.000 1.406 51 H HN 0.370 nan 8.280 nan 0.000 0.521 52 A N 1.722 124.608 122.820 0.111 0.000 1.940 52 A HA -0.284 4.036 4.320 -0.000 0.000 0.221 52 A C 2.311 179.913 177.584 0.029 0.000 1.190 52 A CA 2.123 54.193 52.037 0.055 0.000 0.647 52 A CB -0.618 18.401 19.000 0.032 0.000 0.821 52 A HN 0.493 nan 8.150 nan 0.000 0.457 53 E N -0.465 119.743 120.200 0.012 0.000 2.012 53 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 53 E C 1.768 178.382 176.600 0.022 0.000 1.007 53 E CA 1.376 57.778 56.400 0.003 0.000 0.816 53 E CB -0.324 29.368 29.700 -0.014 0.000 0.762 53 E HN 0.605 nan 8.360 nan 0.000 0.451 54 D N 0.378 120.799 120.400 0.036 0.000 2.157 54 D HA -0.233 4.407 4.640 -0.000 0.000 0.191 54 D C 1.776 178.125 176.300 0.081 0.000 1.004 54 D CA 1.644 55.679 54.000 0.058 0.000 0.854 54 D CB -0.486 40.354 40.800 0.066 0.000 0.936 54 D HN 0.237 nan 8.370 nan 0.000 0.446 55 A N 0.545 123.403 122.820 0.064 0.000 1.855 55 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 55 A C 2.463 180.073 177.584 0.045 0.000 1.191 55 A CA 2.059 54.135 52.037 0.065 0.000 0.613 55 A CB -0.760 18.260 19.000 0.034 0.000 0.829 55 A HN 0.185 nan 8.150 nan 0.000 0.442 56 S N 0.154 115.857 115.700 0.005 0.000 2.359 56 S HA -0.187 4.283 4.470 -0.000 0.000 0.223 56 S C 1.845 176.419 174.600 -0.044 0.000 1.039 56 S CA 1.685 59.863 58.200 -0.036 0.000 1.042 56 S CB -0.485 62.697 63.200 -0.031 0.000 0.915 56 S HN 0.465 nan 8.310 nan 0.000 0.439 57 I N 0.236 120.801 120.570 -0.008 0.000 2.163 57 I HA -0.125 4.045 4.170 -0.000 0.000 0.243 57 I C 1.598 177.713 176.117 -0.002 0.000 1.085 57 I CA 0.923 62.215 61.300 -0.013 0.000 1.347 57 I CB -1.360 36.648 38.000 0.014 0.000 1.044 57 I HN 0.320 nan 8.210 nan 0.000 0.408 61 K N 0.754 121.069 120.400 -0.142 0.000 2.281 61 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 61 K C -0.047 176.489 176.600 -0.106 0.000 1.046 61 K CA 1.252 57.463 56.287 -0.126 0.000 0.938 61 K CB -0.104 32.318 32.500 -0.129 0.000 0.737 61 K HN 0.421 nan 8.250 nan 0.000 0.458 62 N N 0.812 119.451 118.700 -0.100 0.000 2.610 62 N HA 0.050 4.790 4.740 -0.000 0.000 0.309 62 N C 0.652 176.284 175.510 0.204 0.000 1.536 62 N CA -0.029 53.038 53.050 0.028 0.000 0.954 62 N CB 0.832 39.341 38.487 0.038 0.000 1.310 62 N HN 0.264 nan 8.380 nan 0.000 0.502 63 R N -0.013 120.548 120.500 0.102 0.000 2.081 63 R HA 0.041 4.381 4.340 -0.000 0.000 0.235 63 R C 1.947 178.335 176.300 0.147 0.000 1.131 63 R CA 1.427 57.608 56.100 0.135 0.000 0.960 63 R CB -0.421 29.910 30.300 0.051 0.000 0.856 63 R HN 0.030 nan 8.270 nan 0.000 0.436 64 A N 1.579 124.448 122.820 0.080 0.000 1.883 64 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 64 A C 2.475 180.082 177.584 0.038 0.000 1.186 64 A CA 1.893 53.961 52.037 0.052 0.000 0.624 64 A CB -0.728 18.286 19.000 0.022 0.000 0.822 64 A HN 0.185 nan 8.150 nan 0.000 0.444 65 V N -1.385 118.531 119.914 0.004 0.000 2.343 65 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 65 V C 2.314 178.312 176.094 -0.159 0.000 1.051 65 V CA 2.073 64.307 62.300 -0.111 0.000 1.036 65 V CB -1.040 30.656 31.823 -0.211 0.000 0.654 65 V HN 0.557 nan 8.190 nan 0.000 0.451 66 F N 0.685 120.642 119.950 0.013 0.000 2.234 66 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 66 F C 2.411 178.321 175.800 0.184 0.000 1.087 66 F CA 1.200 59.241 58.000 0.068 0.000 1.340 66 F CB -0.767 38.334 39.000 0.169 0.000 1.031 66 F HN 0.079 nan 8.300 nan 0.000 0.500 67 A N 0.162 123.160 122.820 0.297 0.000 1.877 67 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 67 A C 2.437 180.118 177.584 0.161 0.000 1.186 67 A CA 1.711 53.892 52.037 0.239 0.000 0.620 67 A CB -1.305 17.779 19.000 0.140 0.000 0.822 67 A HN 0.292 nan 8.150 nan 0.000 0.443 68 A N -0.070 122.793 122.820 0.072 0.000 1.908 68 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 68 A C 2.522 180.097 177.584 -0.016 0.000 1.181 68 A CA 2.318 54.365 52.037 0.016 0.000 0.627 68 A CB -1.087 17.899 19.000 -0.024 0.000 0.818 68 A HN 1.099 nan 8.150 nan 0.000 0.445 69 A N -1.320 121.447 122.820 -0.088 0.000 1.902 69 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 69 A C 1.938 179.411 177.584 -0.184 0.000 1.181 69 A CA 1.619 53.530 52.037 -0.211 0.000 0.623 69 A CB -0.714 18.043 19.000 -0.404 0.000 0.818 69 A HN 0.459 nan 8.150 nan 0.000 0.443 70 F N -0.126 119.854 119.950 0.051 0.000 2.259 70 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 70 F C 2.153 177.973 175.800 0.033 0.000 1.088 70 F CA 1.535 59.568 58.000 0.055 0.000 1.358 70 F CB -0.208 38.838 39.000 0.076 0.000 1.040 70 F HN 0.213 nan 8.300 nan 0.000 0.505 71 K N 0.685 121.199 120.400 0.189 0.000 1.965 71 K HA -0.162 4.158 4.320 -0.000 0.000 0.214 71 K C 1.617 178.263 176.600 0.076 0.000 1.042 71 K CA 2.089 58.446 56.287 0.117 0.000 0.950 71 K CB -0.234 32.315 32.500 0.081 0.000 0.733 71 K HN 0.463 nan 8.250 nan 0.000 0.441 72 N N -1.200 117.526 118.700 0.042 0.000 2.765 72 N HA -0.065 4.675 4.740 -0.000 0.000 0.230 72 N C -0.373 175.136 175.510 -0.003 0.000 1.022 72 N CA -0.216 52.847 53.050 0.021 0.000 1.106 72 N CB -0.214 38.281 38.487 0.013 0.000 1.527 72 N HN 0.243 nan 8.380 nan 0.000 0.507 73 N N -0.183 118.503 118.700 -0.025 0.000 2.408 73 N HA 0.492 5.232 4.740 -0.000 0.000 0.280 73 N C 0.437 175.896 175.510 -0.084 0.000 1.002 73 N CA -0.572 52.450 53.050 -0.045 0.000 0.907 73 N CB 2.166 40.629 38.487 -0.039 0.000 1.161 73 N HN 0.330 nan 8.380 nan 0.000 0.488 74 A N 2.437 125.204 122.820 -0.089 0.000 1.948 74 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 74 A C 2.199 179.707 177.584 -0.127 0.000 1.177 74 A CA 2.197 54.159 52.037 -0.125 0.000 0.636 74 A CB -1.326 17.619 19.000 -0.092 0.000 0.815 74 A HN 0.898 nan 8.150 nan 0.000 0.449 75 T N -2.412 112.087 114.554 -0.091 0.000 3.098 75 T HA 0.196 4.546 4.350 -0.000 0.000 0.266 75 T C 1.695 176.337 174.700 -0.097 0.000 1.145 75 T CA 1.251 63.301 62.100 -0.084 0.000 1.092 75 T CB -0.485 68.349 68.868 -0.057 0.000 0.908 75 T HN 0.645 nan 8.240 nan 0.000 0.526 76 A N 2.131 124.883 122.820 -0.113 0.000 1.997 76 A HA -0.012 4.308 4.320 -0.000 0.000 0.221 76 A C 2.323 179.797 177.584 -0.183 0.000 1.172 76 A CA 1.619 53.577 52.037 -0.132 0.000 0.645 76 A CB -1.003 17.915 19.000 -0.136 0.000 0.813 76 A HN 0.621 nan 8.150 nan 0.000 0.454 77 L N -0.384 120.703 121.223 -0.227 0.000 2.187 77 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 77 L C 2.507 179.287 176.870 -0.151 0.000 1.100 77 L CA 1.232 55.920 54.840 -0.254 0.000 0.765 77 L CB -0.546 41.362 42.059 -0.252 0.000 0.904 77 L HN 0.282 nan 8.230 nan 0.000 0.437 78 S N -0.354 115.281 115.700 -0.108 0.000 2.493 78 S HA -0.184 4.286 4.470 -0.000 0.000 0.243 78 S C 1.625 176.187 174.600 -0.063 0.000 0.991 78 S CA 1.104 59.261 58.200 -0.071 0.000 0.957 78 S CB -0.261 62.906 63.200 -0.056 0.000 0.756 78 S HN 0.513 nan 8.310 nan 0.000 0.521 79 E N 0.144 120.293 120.200 -0.084 0.000 2.474 79 E HA 0.155 4.505 4.350 -0.000 0.000 0.194 79 E C -0.278 176.287 176.600 -0.057 0.000 1.041 79 E CA -0.066 56.294 56.400 -0.066 0.000 0.874 79 E CB 0.150 29.805 29.700 -0.074 0.000 0.914 79 E HN 0.422 nan 8.360 nan 0.000 0.498 80 L N 2.618 123.800 121.223 -0.067 0.000 2.369 80 L HA 0.084 4.424 4.340 -0.000 0.000 0.279 80 L C 0.456 177.338 176.870 0.019 0.000 1.108 80 L CA -0.547 54.281 54.840 -0.020 0.000 0.852 80 L CB 0.504 42.565 42.059 0.003 0.000 1.169 80 L HN 0.048 nan 8.230 nan 0.000 0.452 81 S N 1.511 117.230 115.700 0.033 0.000 2.576 81 S HA 0.237 4.707 4.470 -0.000 0.000 0.276 81 S C -0.243 174.393 174.600 0.059 0.000 1.339 81 S CA -0.953 57.268 58.200 0.035 0.000 1.039 81 S CB 1.356 64.574 63.200 0.031 0.000 0.902 81 S HN 0.620 nan 8.310 nan 0.000 0.516 82 E N 1.825 122.049 120.200 0.041 0.000 2.283 82 E HA 0.585 4.935 4.350 -0.000 0.000 0.271 82 E C -1.960 174.665 176.600 0.042 0.000 1.031 82 E CA -1.489 54.935 56.400 0.040 0.000 0.868 82 E CB -0.361 29.351 29.700 0.019 0.000 1.094 82 E HN 0.537 nan 8.360 nan 0.000 0.401 83 P HA 0.000 nan 4.420 nan 0.000 0.000 83 P CA 0.000 63.120 63.100 0.033 0.000 0.000 83 P CB 0.000 31.711 31.700 0.018 0.000 0.000