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 1ocr_1_J DATA FIRST_RESID 1 DATA SEQUENCE FENRVAEKQK LFQEDNGLPV HLKGGATDNI LYRVTMTLCL GGTLYSLYCL DATA SEQUENCE GWASFPHK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.804 175.800 0.007 0.000 0.967 1 F CA 0.000 58.004 58.000 0.007 0.000 1.383 1 F CB 0.000 39.005 39.000 0.008 0.000 1.145 2 E N 0.591 120.930 120.200 0.232 0.000 2.340 2 E HA 0.357 4.707 4.350 -0.000 0.000 0.273 2 E C -1.574 175.093 176.600 0.111 0.000 0.891 2 E CA -0.929 55.542 56.400 0.119 0.000 0.757 2 E CB 2.654 32.391 29.700 0.062 0.000 1.231 2 E HN 0.335 nan 8.360 nan 0.000 0.439 3 N N 2.418 121.163 118.700 0.076 0.000 2.448 3 N HA -0.001 4.739 4.740 -0.000 0.000 0.250 3 N C 0.081 175.624 175.510 0.055 0.000 1.136 3 N CA -0.170 52.918 53.050 0.063 0.000 0.953 3 N CB 0.280 38.794 38.487 0.046 0.000 1.251 3 N HN 0.544 nan 8.380 nan 0.000 0.502 4 R N 2.880 123.417 120.500 0.062 0.000 2.633 4 R HA 0.156 4.496 4.340 -0.000 0.000 0.348 4 R C 0.065 176.401 176.300 0.060 0.000 1.100 4 R CA -0.254 55.878 56.100 0.054 0.000 1.068 4 R CB -0.597 29.734 30.300 0.052 0.000 1.351 4 R HN 0.181 nan 8.270 nan 0.000 0.575 5 V N 1.295 121.243 119.914 0.056 0.000 2.358 5 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 5 V C 2.669 178.800 176.094 0.061 0.000 1.047 5 V CA 2.263 64.598 62.300 0.058 0.000 1.035 5 V CB -0.507 31.342 31.823 0.044 0.000 0.658 5 V HN 0.555 nan 8.190 nan 0.000 0.452 6 A N -0.468 122.381 122.820 0.047 0.000 1.940 6 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 6 A C 2.289 179.901 177.584 0.046 0.000 1.176 6 A CA 2.178 54.241 52.037 0.043 0.000 0.631 6 A CB -0.522 18.497 19.000 0.031 0.000 0.814 6 A HN 0.656 nan 8.150 nan 0.000 0.446 7 E N -0.349 119.878 120.200 0.045 0.000 2.106 7 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 7 E C 1.848 178.479 176.600 0.051 0.000 0.984 7 E CA 1.407 57.828 56.400 0.036 0.000 0.806 7 E CB -0.063 29.654 29.700 0.029 0.000 0.750 7 E HN 0.567 nan 8.360 nan 0.000 0.458 8 K N 0.161 120.620 120.400 0.099 0.000 2.217 8 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 8 K C 2.239 179.007 176.600 0.280 0.000 1.051 8 K CA 0.949 57.355 56.287 0.199 0.000 0.952 8 K CB 0.106 32.760 32.500 0.256 0.000 0.736 8 K HN 0.154 nan 8.250 nan 0.000 0.453 9 Q N 0.365 120.267 119.800 0.171 0.000 2.050 9 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 9 Q C 1.802 177.874 176.000 0.120 0.000 0.980 9 Q CA 1.159 57.052 55.803 0.151 0.000 0.840 9 Q CB 0.028 28.817 28.738 0.084 0.000 0.898 9 Q HN 0.084 nan 8.270 nan 0.000 0.424 10 K N 0.953 121.391 120.400 0.062 0.000 2.026 10 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 10 K C 2.106 178.689 176.600 -0.029 0.000 1.048 10 K CA 0.786 57.084 56.287 0.017 0.000 0.929 10 K CB -0.560 31.941 32.500 0.001 0.000 0.713 10 K HN 0.260 nan 8.250 nan 0.000 0.439 11 L N 0.019 121.189 121.223 -0.088 0.000 2.042 11 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 11 L C 2.002 178.641 176.870 -0.385 0.000 1.076 11 L CA 1.527 56.202 54.840 -0.276 0.000 0.749 11 L CB -0.167 41.634 42.059 -0.429 0.000 0.893 11 L HN 0.024 nan 8.230 nan 0.000 0.432 12 F N -0.495 119.453 119.950 -0.005 0.000 2.615 12 F HA -0.034 4.493 4.527 -0.000 0.000 0.297 12 F C 2.428 178.224 175.800 -0.008 0.000 1.124 12 F CA 0.616 58.612 58.000 -0.007 0.000 1.451 12 F CB -0.122 38.877 39.000 -0.003 0.000 1.103 12 F HN 0.147 nan 8.300 nan 0.000 0.569 13 Q N -0.088 119.779 119.800 0.110 0.000 2.392 13 Q HA -0.014 4.326 4.340 -0.000 0.000 0.203 13 Q C 0.459 176.473 176.000 0.023 0.000 0.917 13 Q CA -0.088 55.755 55.803 0.068 0.000 0.939 13 Q CB 0.177 28.950 28.738 0.057 0.000 1.063 13 Q HN 0.327 nan 8.270 nan 0.000 0.516 14 E N 2.076 122.271 120.200 -0.009 0.000 2.493 14 E HA -0.123 4.227 4.350 -0.000 0.000 0.255 14 E C -0.419 176.169 176.600 -0.020 0.000 0.999 14 E CA -0.135 56.248 56.400 -0.029 0.000 0.934 14 E CB 0.374 30.034 29.700 -0.066 0.000 0.940 14 E HN 0.032 nan 8.360 nan 0.000 0.473 15 D N 4.113 124.505 120.400 -0.014 0.000 2.826 15 D HA -0.067 4.573 4.640 -0.000 0.000 0.229 15 D C 0.189 176.478 176.300 -0.017 0.000 1.091 15 D CA 0.098 54.092 54.000 -0.010 0.000 1.061 15 D CB -0.394 40.401 40.800 -0.007 0.000 1.155 15 D HN 0.432 nan 8.370 nan 0.000 0.450 16 N N -0.583 118.102 118.700 -0.025 0.000 2.314 16 N HA 0.056 4.796 4.740 -0.000 0.000 0.200 16 N C 1.401 176.895 175.510 -0.028 0.000 1.135 16 N CA 0.313 53.344 53.050 -0.031 0.000 0.835 16 N CB 0.269 38.728 38.487 -0.046 0.000 0.989 16 N HN 0.136 nan 8.380 nan 0.000 0.478 17 G N -0.209 108.579 108.800 -0.020 0.000 2.175 17 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.265 17 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.265 17 G C -0.283 174.599 174.900 -0.030 0.000 0.979 17 G CA 0.499 45.587 45.100 -0.019 0.000 0.663 17 G HN 0.396 nan 8.290 nan 0.000 0.533 18 L N 1.988 123.186 121.223 -0.041 0.000 2.326 18 L HA 0.410 4.750 4.340 -0.000 0.000 0.278 18 L C -1.204 175.626 176.870 -0.067 0.000 1.092 18 L CA -2.039 52.759 54.840 -0.070 0.000 0.810 18 L CB 1.125 43.135 42.059 -0.082 0.000 1.153 18 L HN -0.007 nan 8.230 nan 0.000 0.439 19 P HA -0.019 nan 4.420 nan 0.000 0.274 19 P C 0.805 178.055 177.300 -0.083 0.000 1.231 19 P CA -0.261 62.793 63.100 -0.076 0.000 0.790 19 P CB 1.630 33.284 31.700 -0.078 0.000 0.951 20 V N 2.597 122.528 119.914 0.030 0.000 2.439 20 V HA -0.267 3.853 4.120 -0.000 0.000 0.253 20 V C 2.334 178.474 176.094 0.077 0.000 1.074 20 V CA 2.465 64.809 62.300 0.073 0.000 1.076 20 V CB -1.580 30.279 31.823 0.060 0.000 0.664 20 V HN 0.725 nan 8.190 nan 0.000 0.461 21 H N -1.338 117.727 119.070 -0.008 0.000 2.563 21 H HA 0.050 4.606 4.556 -0.000 0.000 0.272 21 H C 1.526 176.845 175.328 -0.014 0.000 1.005 21 H CA 1.287 57.322 56.048 -0.022 0.000 1.171 21 H CB -0.081 29.635 29.762 -0.077 0.000 1.351 21 H HN 0.520 nan 8.280 nan 0.000 0.602 22 L N -0.394 120.639 121.223 -0.317 0.000 2.948 22 L HA 0.159 4.499 4.340 -0.000 0.000 0.259 22 L C 2.239 179.061 176.870 -0.080 0.000 1.136 22 L CA -0.062 54.641 54.840 -0.227 0.000 0.959 22 L CB 0.233 42.059 42.059 -0.388 0.000 1.370 22 L HN -0.014 nan 8.230 nan 0.000 0.552 23 K N 1.295 121.681 120.400 -0.024 0.000 2.362 23 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 23 K C 1.790 178.364 176.600 -0.044 0.000 1.045 23 K CA 1.309 57.603 56.287 0.011 0.000 0.936 23 K CB -0.075 32.504 32.500 0.132 0.000 0.747 23 K HN 0.351 nan 8.250 nan 0.000 0.467 24 G N -0.715 108.151 108.800 0.111 0.000 2.712 24 G HA2 0.277 4.237 3.960 -0.000 0.000 0.212 24 G HA3 0.277 4.237 3.960 -0.000 0.000 0.212 24 G C 0.446 175.327 174.900 -0.033 0.000 1.142 24 G CA 0.355 45.490 45.100 0.058 0.000 0.789 24 G HN 0.570 nan 8.290 nan 0.000 0.535 25 G N -1.650 107.134 108.800 -0.027 0.000 2.302 25 G HA2 0.403 4.363 3.960 -0.000 0.000 0.276 25 G HA3 0.403 4.363 3.960 -0.000 0.000 0.276 25 G C 0.706 175.605 174.900 -0.002 0.000 1.316 25 G CA 0.155 45.238 45.100 -0.028 0.000 0.988 25 G HN 0.826 nan 8.290 nan 0.000 0.479 26 A N -1.028 121.794 122.820 0.004 0.000 2.016 26 A HA 0.264 4.584 4.320 -0.000 0.000 0.217 26 A C 2.449 180.055 177.584 0.036 0.000 1.162 26 A CA 2.918 54.965 52.037 0.017 0.000 0.662 26 A CB -0.928 18.078 19.000 0.010 0.000 0.812 26 A HN 1.695 nan 8.150 nan 0.000 0.450 27 T N -0.896 113.682 114.554 0.040 0.000 2.857 27 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 27 T C 1.292 176.039 174.700 0.078 0.000 1.048 27 T CA 1.249 63.381 62.100 0.054 0.000 1.139 27 T CB -0.428 68.470 68.868 0.050 0.000 0.874 27 T HN 0.343 nan 8.240 nan 0.000 0.455 28 D N 1.405 121.855 120.400 0.084 0.000 2.133 28 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 28 D C 2.122 178.515 176.300 0.155 0.000 0.997 28 D CA 0.786 54.854 54.000 0.112 0.000 0.840 28 D CB -0.535 40.317 40.800 0.087 0.000 0.947 28 D HN 0.381 nan 8.370 nan 0.000 0.452 29 N N 0.499 119.275 118.700 0.125 0.000 2.084 29 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 29 N C 2.095 177.712 175.510 0.178 0.000 1.030 29 N CA 1.179 54.335 53.050 0.177 0.000 0.849 29 N CB 0.146 38.697 38.487 0.107 0.000 1.012 29 N HN 0.281 nan 8.380 nan 0.000 0.423 30 I N -0.480 120.155 120.570 0.108 0.000 2.252 30 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 30 I C 2.239 178.400 176.117 0.074 0.000 1.102 30 I CA 1.107 62.451 61.300 0.073 0.000 1.385 30 I CB -0.570 37.458 38.000 0.046 0.000 1.064 30 I HN 0.031 nan 8.210 nan 0.000 0.414 31 L N -0.502 120.781 121.223 0.100 0.000 1.989 31 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 31 L C 2.773 179.716 176.870 0.122 0.000 1.071 31 L CA 2.116 57.015 54.840 0.098 0.000 0.749 31 L CB -0.904 41.224 42.059 0.114 0.000 0.890 31 L HN 0.412 nan 8.230 nan 0.000 0.431 32 Y N 1.131 121.471 120.300 0.065 0.000 2.081 32 Y HA -0.318 4.232 4.550 -0.000 0.000 0.280 32 Y C 2.731 178.663 175.900 0.053 0.000 1.163 32 Y CA 1.701 59.847 58.100 0.076 0.000 1.135 32 Y CB -0.436 38.102 38.460 0.131 0.000 0.970 32 Y HN 0.010 nan 8.280 nan 0.000 0.498 33 R N -0.719 119.643 120.500 -0.229 0.000 2.120 33 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 33 R C 2.235 178.427 176.300 -0.180 0.000 1.123 33 R CA 1.346 57.264 56.100 -0.303 0.000 0.975 33 R CB -0.486 29.747 30.300 -0.112 0.000 0.866 33 R HN 0.305 nan 8.270 nan 0.000 0.446 34 V N 0.314 120.176 119.914 -0.086 0.000 2.307 34 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 34 V C 2.105 178.163 176.094 -0.059 0.000 1.045 34 V CA 2.112 64.382 62.300 -0.050 0.000 1.024 34 V CB -0.442 31.374 31.823 -0.011 0.000 0.651 34 V HN 0.380 nan 8.190 nan 0.000 0.449 35 T N -0.094 114.426 114.554 -0.055 0.000 2.674 35 T HA -0.202 4.148 4.350 -0.000 0.000 0.265 35 T C 1.968 176.623 174.700 -0.075 0.000 1.039 35 T CA 1.584 63.662 62.100 -0.038 0.000 1.150 35 T CB -0.300 68.572 68.868 0.006 0.000 0.864 35 T HN 0.170 nan 8.240 nan 0.000 0.427 36 M N 1.188 120.685 119.600 -0.172 0.000 2.213 36 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 36 M C 2.477 178.712 176.300 -0.109 0.000 1.062 36 M CA 1.401 56.598 55.300 -0.171 0.000 1.105 36 M CB -1.555 30.842 32.600 -0.339 0.000 1.385 36 M HN 0.275 nan 8.290 nan 0.000 0.417 37 T N 1.398 115.887 114.554 -0.108 0.000 2.701 37 T HA -0.064 4.286 4.350 -0.000 0.000 0.263 37 T C 2.028 176.708 174.700 -0.033 0.000 1.040 37 T CA 1.028 63.089 62.100 -0.065 0.000 1.147 37 T CB -0.285 68.546 68.868 -0.061 0.000 0.865 37 T HN 0.302 nan 8.240 nan 0.000 0.426 38 L N 0.508 121.715 121.223 -0.027 0.000 2.042 38 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 38 L C 2.949 179.825 176.870 0.010 0.000 1.076 38 L CA 1.029 55.867 54.840 -0.004 0.000 0.749 38 L CB -0.762 41.297 42.059 -0.000 0.000 0.893 38 L HN 0.409 nan 8.230 nan 0.000 0.432 39 C N -0.136 119.165 119.300 0.001 0.000 2.413 39 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 39 C C 2.750 177.752 174.990 0.021 0.000 1.228 39 C CA 0.603 59.629 59.018 0.013 0.000 1.731 39 C CB -0.845 26.898 27.740 0.004 0.000 2.042 39 C HN 0.425 nan 8.230 nan 0.000 0.468 40 L N 0.782 122.010 121.223 0.008 0.000 2.027 40 L HA -0.010 4.330 4.340 -0.000 0.000 0.206 40 L C 2.867 179.757 176.870 0.034 0.000 1.074 40 L CA 1.778 56.628 54.840 0.017 0.000 0.745 40 L CB -1.394 40.666 42.059 0.002 0.000 0.898 40 L HN 0.505 nan 8.230 nan 0.000 0.433 41 G N 0.057 108.873 108.800 0.027 0.000 2.459 41 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 41 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 41 G C 1.601 176.557 174.900 0.093 0.000 1.183 41 G CA 0.799 45.923 45.100 0.040 0.000 0.776 41 G HN 0.479 nan 8.290 nan 0.000 0.552 42 G N -0.080 108.778 108.800 0.096 0.000 2.422 42 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.218 42 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.218 42 G C 1.833 176.822 174.900 0.149 0.000 1.146 42 G CA 1.724 46.917 45.100 0.156 0.000 0.769 42 G HN 0.398 nan 8.290 nan 0.000 0.547 43 T N 1.284 115.894 114.554 0.094 0.000 2.777 43 T HA 0.000 4.350 4.350 -0.000 0.000 0.266 43 T C 2.406 177.163 174.700 0.096 0.000 1.040 43 T CA 0.718 62.862 62.100 0.074 0.000 1.141 43 T CB -0.153 68.745 68.868 0.049 0.000 0.868 43 T HN 0.152 nan 8.240 nan 0.000 0.444 44 L N -0.292 120.999 121.223 0.114 0.000 2.046 44 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 44 L C 2.432 179.437 176.870 0.225 0.000 1.077 44 L CA 1.427 56.348 54.840 0.135 0.000 0.747 44 L CB -0.605 41.517 42.059 0.106 0.000 0.896 44 L HN 0.242 nan 8.230 nan 0.000 0.432 45 Y N 1.354 121.710 120.300 0.093 0.000 2.128 45 Y HA -0.321 4.229 4.550 -0.000 0.000 0.284 45 Y C 2.999 179.012 175.900 0.188 0.000 1.154 45 Y CA 1.375 59.564 58.100 0.147 0.000 1.149 45 Y CB -0.685 37.839 38.460 0.107 0.000 0.976 45 Y HN 0.304 nan 8.280 nan 0.000 0.505 46 S N -0.504 115.189 115.700 -0.012 0.000 2.382 46 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 46 S C 2.024 176.592 174.600 -0.054 0.000 1.027 46 S CA 1.313 59.435 58.200 -0.129 0.000 0.991 46 S CB -0.961 62.201 63.200 -0.063 0.000 0.823 46 S HN 0.304 nan 8.310 nan 0.000 0.469 47 L N 0.703 121.950 121.223 0.039 0.000 2.083 47 L HA 0.036 4.376 4.340 -0.000 0.000 0.209 47 L C 2.386 179.314 176.870 0.096 0.000 1.083 47 L CA 1.555 56.431 54.840 0.061 0.000 0.752 47 L CB -1.594 40.519 42.059 0.090 0.000 0.899 47 L HN 0.525 nan 8.230 nan 0.000 0.433 48 Y N -0.650 119.678 120.300 0.047 0.000 2.114 48 Y HA -0.289 4.261 4.550 -0.000 0.000 0.284 48 Y C 2.680 178.644 175.900 0.106 0.000 1.143 48 Y CA 1.659 59.815 58.100 0.093 0.000 1.135 48 Y CB -0.851 37.700 38.460 0.153 0.000 0.980 48 Y HN 0.191 nan 8.280 nan 0.000 0.499 49 C N 0.990 120.142 119.300 -0.246 0.000 2.413 49 C HA -0.202 4.258 4.460 -0.000 0.000 0.276 49 C C 2.880 177.741 174.990 -0.215 0.000 1.248 49 C CA 1.128 59.995 59.018 -0.253 0.000 1.742 49 C CB -1.662 25.917 27.740 -0.269 0.000 2.017 49 C HN 0.740 nan 8.230 nan 0.000 0.481 50 L N 1.659 122.793 121.223 -0.148 0.000 2.042 50 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 50 L C 2.401 179.238 176.870 -0.055 0.000 1.076 50 L CA 2.687 57.462 54.840 -0.108 0.000 0.749 50 L CB -1.617 40.406 42.059 -0.060 0.000 0.893 50 L HN 0.431 nan 8.230 nan 0.000 0.432 51 G N -0.466 108.334 108.800 0.001 0.000 2.459 51 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.217 51 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.217 51 G C 1.260 176.300 174.900 0.233 0.000 1.183 51 G CA 0.781 45.965 45.100 0.141 0.000 0.776 51 G HN 0.668 nan 8.290 nan 0.000 0.552 52 W N 2.202 123.374 121.300 -0.213 0.000 2.318 52 W HA 0.001 4.661 4.660 -0.000 0.000 0.313 52 W C 2.522 179.006 176.519 -0.058 0.000 1.221 52 W CA 2.111 59.277 57.345 -0.298 0.000 1.266 52 W CB -0.770 28.331 29.460 -0.598 0.000 1.150 52 W HN 0.273 nan 8.180 nan 0.000 0.496 53 A N 0.066 122.704 122.820 -0.302 0.000 2.067 53 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 53 A C 2.076 179.600 177.584 -0.101 0.000 1.158 53 A CA 1.921 53.737 52.037 -0.369 0.000 0.661 53 A CB -1.090 17.642 19.000 -0.447 0.000 0.801 53 A HN 0.290 nan 8.150 nan 0.000 0.452 54 S N -0.902 114.786 115.700 -0.019 0.000 2.419 54 S HA 0.038 4.508 4.470 -0.000 0.000 0.233 54 S C 0.096 174.512 174.600 -0.306 0.000 1.016 54 S CA 0.620 58.717 58.200 -0.171 0.000 0.974 54 S CB -0.311 62.748 63.200 -0.236 0.000 0.786 54 S HN 0.470 nan 8.310 nan 0.000 0.492 55 F N 1.758 121.779 119.950 0.119 0.000 2.450 55 F HA 0.387 4.914 4.527 -0.000 0.000 0.332 55 F C -2.300 173.557 175.800 0.095 0.000 1.093 55 F CA -2.963 55.103 58.000 0.111 0.000 1.003 55 F CB 0.483 39.584 39.000 0.168 0.000 1.151 55 F HN -0.179 nan 8.300 nan 0.000 0.474 56 P HA -0.014 nan 4.420 nan 0.000 0.264 56 P C -0.947 176.315 177.300 -0.063 0.000 1.236 56 P CA 0.306 63.425 63.100 0.031 0.000 0.811 56 P CB -0.194 31.506 31.700 0.000 0.000 0.840 57 H N 4.506 123.661 119.070 0.143 0.000 2.486 57 H HA 0.286 4.842 4.556 -0.000 0.000 0.239 57 H C 0.699 176.123 175.328 0.159 0.000 1.480 57 H CA -0.114 56.060 56.048 0.210 0.000 1.324 57 H CB 0.446 30.463 29.762 0.425 0.000 1.486 57 H HN 0.376 nan 8.280 nan 0.000 0.544 58 K N 0.000 120.477 120.400 0.128 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 58 K CA 0.000 56.344 56.287 0.096 0.000 0.838 58 K CB 0.000 32.545 32.500 0.075 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543