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 3ag2_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 0.388 120.704 120.200 0.192 0.000 2.221 2 E HA 0.296 4.646 4.350 -0.000 0.000 0.268 2 E C -1.069 175.603 176.600 0.119 0.000 0.933 2 E CA -1.191 55.279 56.400 0.118 0.000 0.809 2 E CB 1.829 31.567 29.700 0.063 0.000 1.190 2 E HN 0.397 nan 8.360 nan 0.000 0.406 3 N N 2.195 120.944 118.700 0.081 0.000 2.415 3 N HA 0.008 4.748 4.740 -0.000 0.000 0.250 3 N C -0.324 175.223 175.510 0.062 0.000 1.127 3 N CA 0.097 53.188 53.050 0.068 0.000 0.945 3 N CB 0.348 38.863 38.487 0.046 0.000 1.196 3 N HN 0.326 nan 8.380 nan 0.000 0.499 4 R N 3.230 123.772 120.500 0.071 0.000 2.586 4 R HA 0.132 4.472 4.340 -0.000 0.000 0.306 4 R C 1.122 177.459 176.300 0.062 0.000 1.079 4 R CA -0.196 55.941 56.100 0.061 0.000 1.083 4 R CB -0.306 30.033 30.300 0.065 0.000 1.306 4 R HN 0.356 nan 8.270 nan 0.000 0.567 5 V N 0.945 120.894 119.914 0.057 0.000 2.332 5 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 5 V C 2.517 178.646 176.094 0.059 0.000 1.055 5 V CA 2.265 64.599 62.300 0.057 0.000 1.038 5 V CB -0.581 31.266 31.823 0.041 0.000 0.651 5 V HN 0.351 nan 8.190 nan 0.000 0.450 6 A N -0.329 122.518 122.820 0.046 0.000 1.972 6 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 6 A C 2.157 179.768 177.584 0.045 0.000 1.169 6 A CA 1.950 54.012 52.037 0.041 0.000 0.635 6 A CB -0.445 18.573 19.000 0.030 0.000 0.810 6 A HN 0.650 nan 8.150 nan 0.000 0.446 7 E N -0.256 119.971 120.200 0.045 0.000 2.072 7 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 7 E C 1.916 178.549 176.600 0.056 0.000 0.985 7 E CA 1.125 57.548 56.400 0.038 0.000 0.801 7 E CB -0.061 29.659 29.700 0.033 0.000 0.750 7 E HN 0.329 nan 8.360 nan 0.000 0.452 8 K N 0.901 121.363 120.400 0.103 0.000 2.097 8 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 8 K C 2.105 178.855 176.600 0.251 0.000 1.050 8 K CA 1.129 57.539 56.287 0.206 0.000 0.938 8 K CB -0.237 32.404 32.500 0.236 0.000 0.718 8 K HN 0.249 nan 8.250 nan 0.000 0.442 9 Q N 0.651 120.544 119.800 0.156 0.000 2.084 9 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 9 Q C 2.200 178.261 176.000 0.101 0.000 0.978 9 Q CA 1.485 57.370 55.803 0.137 0.000 0.844 9 Q CB -0.140 28.646 28.738 0.080 0.000 0.898 9 Q HN 0.261 nan 8.270 nan 0.000 0.426 10 K N 0.736 121.167 120.400 0.053 0.000 2.026 10 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 10 K C 2.078 178.660 176.600 -0.031 0.000 1.048 10 K CA 1.078 57.371 56.287 0.011 0.000 0.929 10 K CB -0.137 32.363 32.500 -0.000 0.000 0.713 10 K HN 0.123 nan 8.250 nan 0.000 0.439 11 L N 0.459 121.632 121.223 -0.083 0.000 2.017 11 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 11 L C 1.721 178.371 176.870 -0.366 0.000 1.073 11 L CA 1.761 56.439 54.840 -0.270 0.000 0.745 11 L CB -0.453 41.357 42.059 -0.416 0.000 0.894 11 L HN 0.166 nan 8.230 nan 0.000 0.432 12 F N -0.894 119.054 119.950 -0.004 0.000 2.780 12 F HA 0.067 4.594 4.527 -0.000 0.000 0.299 12 F C 2.049 177.845 175.800 -0.007 0.000 1.146 12 F CA 0.403 58.400 58.000 -0.006 0.000 1.428 12 F CB -0.031 38.968 39.000 -0.002 0.000 1.115 12 F HN 0.221 nan 8.300 nan 0.000 0.583 13 Q N -0.063 119.793 119.800 0.092 0.000 2.247 13 Q HA 0.028 4.368 4.340 -0.000 0.000 0.211 13 Q C 0.327 176.335 176.000 0.014 0.000 0.861 13 Q CA -0.179 55.661 55.803 0.062 0.000 0.949 13 Q CB 0.355 29.126 28.738 0.056 0.000 1.115 13 Q HN 0.323 nan 8.270 nan 0.000 0.507 14 E N 1.964 122.149 120.200 -0.024 0.000 2.465 14 E HA -0.122 4.228 4.350 -0.000 0.000 0.260 14 E C -0.537 176.048 176.600 -0.024 0.000 0.980 14 E CA -0.079 56.298 56.400 -0.038 0.000 0.927 14 E CB 0.473 30.127 29.700 -0.077 0.000 0.934 14 E HN -0.055 nan 8.360 nan 0.000 0.459 15 D N 3.700 124.089 120.400 -0.018 0.000 2.600 15 D HA -0.013 4.627 4.640 -0.000 0.000 0.226 15 D C -0.197 176.091 176.300 -0.020 0.000 1.119 15 D CA -0.000 53.992 54.000 -0.013 0.000 1.051 15 D CB -0.466 40.329 40.800 -0.009 0.000 1.106 15 D HN 0.454 nan 8.370 nan 0.000 0.491 16 N N 0.502 119.187 118.700 -0.026 0.000 2.200 16 N HA 0.146 4.886 4.740 -0.000 0.000 0.224 16 N C 1.391 176.884 175.510 -0.029 0.000 1.179 16 N CA 0.063 53.094 53.050 -0.032 0.000 0.877 16 N CB 0.368 38.828 38.487 -0.046 0.000 1.072 16 N HN 0.153 nan 8.380 nan 0.000 0.519 17 G N 0.347 109.134 108.800 -0.021 0.000 2.186 17 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.266 17 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.266 17 G C -0.238 174.644 174.900 -0.029 0.000 0.982 17 G CA 0.557 45.646 45.100 -0.019 0.000 0.670 17 G HN 0.391 nan 8.290 nan 0.000 0.533 18 L N 2.130 123.328 121.223 -0.041 0.000 2.397 18 L HA 0.359 4.699 4.340 -0.000 0.000 0.271 18 L C -0.919 175.913 176.870 -0.064 0.000 1.148 18 L CA -1.786 53.013 54.840 -0.069 0.000 0.825 18 L CB 0.696 42.707 42.059 -0.080 0.000 1.117 18 L HN 0.033 nan 8.230 nan 0.000 0.456 19 P HA -0.013 nan 4.420 nan 0.000 0.274 19 P C 0.725 177.972 177.300 -0.087 0.000 1.237 19 P CA -0.334 62.719 63.100 -0.077 0.000 0.793 19 P CB 1.418 33.079 31.700 -0.065 0.000 0.977 20 V N 1.885 121.824 119.914 0.042 0.000 2.469 20 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 20 V C 2.349 178.494 176.094 0.085 0.000 1.064 20 V CA 2.276 64.630 62.300 0.090 0.000 1.066 20 V CB -1.558 30.307 31.823 0.071 0.000 0.667 20 V HN 0.688 nan 8.190 nan 0.000 0.461 21 H N -1.015 118.071 119.070 0.028 0.000 2.559 21 H HA 0.040 4.596 4.556 -0.000 0.000 0.273 21 H C 1.494 176.847 175.328 0.042 0.000 1.000 21 H CA 1.075 57.139 56.048 0.027 0.000 1.195 21 H CB -0.193 29.567 29.762 -0.003 0.000 1.368 21 H HN 0.503 nan 8.280 nan 0.000 0.592 22 L N 0.081 121.103 121.223 -0.334 0.000 2.858 22 L HA 0.200 4.540 4.340 -0.000 0.000 0.251 22 L C 2.034 178.863 176.870 -0.068 0.000 1.149 22 L CA -0.049 54.662 54.840 -0.215 0.000 0.955 22 L CB 0.397 42.244 42.059 -0.353 0.000 1.289 22 L HN 0.017 nan 8.230 nan 0.000 0.542 23 K N 0.893 121.317 120.400 0.040 0.000 2.418 23 K HA 0.035 4.355 4.320 -0.000 0.000 0.195 23 K C 1.816 178.353 176.600 -0.104 0.000 1.035 23 K CA 0.732 57.041 56.287 0.037 0.000 1.003 23 K CB 0.162 32.781 32.500 0.198 0.000 0.793 23 K HN 0.262 nan 8.250 nan 0.000 0.494 24 G N -0.201 108.655 108.800 0.092 0.000 2.712 24 G HA2 0.287 4.247 3.960 -0.000 0.000 0.212 24 G HA3 0.287 4.247 3.960 -0.000 0.000 0.212 24 G C 0.489 175.357 174.900 -0.053 0.000 1.142 24 G CA 0.307 45.410 45.100 0.004 0.000 0.789 24 G HN 0.564 nan 8.290 nan 0.000 0.535 25 G N -1.353 107.423 108.800 -0.040 0.000 2.352 25 G HA2 0.315 4.275 3.960 -0.000 0.000 0.324 25 G HA3 0.315 4.275 3.960 -0.000 0.000 0.324 25 G C 0.935 175.831 174.900 -0.005 0.000 1.249 25 G CA 0.273 45.349 45.100 -0.040 0.000 1.053 25 G HN 0.978 nan 8.290 nan 0.000 0.492 26 A N -1.247 121.571 122.820 -0.003 0.000 1.972 26 A HA 0.158 4.478 4.320 -0.000 0.000 0.219 26 A C 2.513 180.117 177.584 0.033 0.000 1.169 26 A CA 3.110 55.154 52.037 0.012 0.000 0.635 26 A CB -0.984 18.020 19.000 0.007 0.000 0.810 26 A HN 1.475 nan 8.150 nan 0.000 0.446 27 T N 0.337 114.912 114.554 0.036 0.000 2.788 27 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 27 T C 1.429 176.174 174.700 0.074 0.000 1.044 27 T CA 1.585 63.715 62.100 0.050 0.000 1.139 27 T CB -0.411 68.486 68.868 0.049 0.000 0.867 27 T HN 0.488 nan 8.240 nan 0.000 0.454 28 D N 1.254 121.702 120.400 0.080 0.000 2.123 28 D HA -0.070 4.570 4.640 -0.000 0.000 0.196 28 D C 2.181 178.569 176.300 0.147 0.000 0.992 28 D CA 0.879 54.945 54.000 0.110 0.000 0.833 28 D CB -0.440 40.411 40.800 0.085 0.000 0.954 28 D HN 0.442 nan 8.370 nan 0.000 0.455 29 N N 0.348 119.116 118.700 0.113 0.000 2.142 29 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 29 N C 2.129 177.753 175.510 0.191 0.000 1.023 29 N CA 0.581 53.726 53.050 0.159 0.000 0.852 29 N CB 0.055 38.595 38.487 0.088 0.000 0.998 29 N HN 0.237 nan 8.380 nan 0.000 0.424 30 I N 0.934 121.575 120.570 0.117 0.000 2.179 30 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 30 I C 2.375 178.538 176.117 0.078 0.000 1.088 30 I CA 0.793 62.144 61.300 0.084 0.000 1.357 30 I CB -0.116 37.917 38.000 0.054 0.000 1.051 30 I HN 0.068 nan 8.210 nan 0.000 0.409 31 L N 0.077 121.359 121.223 0.098 0.000 2.056 31 L HA -0.247 4.093 4.340 -0.000 0.000 0.207 31 L C 2.463 179.385 176.870 0.086 0.000 1.078 31 L CA 1.749 56.637 54.840 0.080 0.000 0.749 31 L CB -0.967 41.145 42.059 0.089 0.000 0.901 31 L HN 0.257 nan 8.230 nan 0.000 0.433 32 Y N 0.570 120.905 120.300 0.059 0.000 2.069 32 Y HA -0.353 4.197 4.550 -0.000 0.000 0.278 32 Y C 2.699 178.626 175.900 0.046 0.000 1.175 32 Y CA 2.309 60.451 58.100 0.069 0.000 1.134 32 Y CB -0.294 38.236 38.460 0.118 0.000 0.965 32 Y HN 0.133 nan 8.280 nan 0.000 0.498 33 R N -0.699 119.688 120.500 -0.189 0.000 2.092 33 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 33 R C 2.261 178.438 176.300 -0.205 0.000 1.119 33 R CA 1.362 57.307 56.100 -0.259 0.000 0.970 33 R CB -0.496 29.786 30.300 -0.031 0.000 0.864 33 R HN 0.292 nan 8.270 nan 0.000 0.440 34 V N 0.385 120.232 119.914 -0.112 0.000 2.295 34 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 34 V C 2.048 178.076 176.094 -0.110 0.000 1.049 34 V CA 2.292 64.543 62.300 -0.082 0.000 1.024 34 V CB -0.546 31.254 31.823 -0.037 0.000 0.648 34 V HN 0.424 nan 8.190 nan 0.000 0.447 35 T N -0.324 114.151 114.554 -0.132 0.000 2.674 35 T HA -0.258 4.092 4.350 -0.000 0.000 0.265 35 T C 1.886 176.487 174.700 -0.165 0.000 1.039 35 T CA 2.141 64.171 62.100 -0.117 0.000 1.150 35 T CB -0.347 68.473 68.868 -0.080 0.000 0.864 35 T HN 0.301 nan 8.240 nan 0.000 0.427 36 M N 1.383 120.794 119.600 -0.316 0.000 2.175 36 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 36 M C 2.182 178.382 176.300 -0.167 0.000 1.063 36 M CA 1.491 56.619 55.300 -0.286 0.000 1.119 36 M CB -1.034 31.239 32.600 -0.545 0.000 1.377 36 M HN 0.134 nan 8.290 nan 0.000 0.415 37 T N 0.589 115.045 114.554 -0.162 0.000 2.746 37 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 37 T C 1.811 176.473 174.700 -0.063 0.000 1.039 37 T CA 1.607 63.651 62.100 -0.093 0.000 1.142 37 T CB -0.390 68.428 68.868 -0.083 0.000 0.866 37 T HN 0.374 nan 8.240 nan 0.000 0.444 38 L N 0.348 121.533 121.223 -0.064 0.000 2.056 38 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 38 L C 2.905 179.762 176.870 -0.022 0.000 1.078 38 L CA 0.947 55.763 54.840 -0.039 0.000 0.749 38 L CB -0.683 41.355 42.059 -0.035 0.000 0.901 38 L HN 0.387 nan 8.230 nan 0.000 0.433 39 C N -0.254 119.027 119.300 -0.031 0.000 2.453 39 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 39 C C 2.745 177.736 174.990 0.002 0.000 1.262 39 C CA 0.424 59.435 59.018 -0.012 0.000 1.718 39 C CB -0.745 26.983 27.740 -0.020 0.000 2.031 39 C HN 0.418 nan 8.230 nan 0.000 0.480 40 L N 0.794 122.010 121.223 -0.011 0.000 2.056 40 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 40 L C 2.848 179.731 176.870 0.022 0.000 1.078 40 L CA 1.761 56.605 54.840 0.006 0.000 0.749 40 L CB -1.289 40.767 42.059 -0.004 0.000 0.901 40 L HN 0.504 nan 8.230 nan 0.000 0.433 41 G N -0.199 108.607 108.800 0.010 0.000 2.418 41 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 41 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 41 G C 1.563 176.502 174.900 0.065 0.000 1.158 41 G CA 0.751 45.863 45.100 0.020 0.000 0.771 41 G HN 0.486 nan 8.290 nan 0.000 0.545 42 G N -0.221 108.618 108.800 0.066 0.000 2.448 42 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 42 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 42 G C 1.780 176.764 174.900 0.141 0.000 1.135 42 G CA 1.563 46.738 45.100 0.125 0.000 0.784 42 G HN 0.376 nan 8.290 nan 0.000 0.543 43 T N 1.296 115.904 114.554 0.089 0.000 2.812 43 T HA 0.021 4.371 4.350 -0.000 0.000 0.264 43 T C 2.419 177.175 174.700 0.094 0.000 1.042 43 T CA 0.609 62.754 62.100 0.074 0.000 1.140 43 T CB -0.144 68.753 68.868 0.048 0.000 0.870 43 T HN 0.139 nan 8.240 nan 0.000 0.445 44 L N -0.215 121.072 121.223 0.108 0.000 2.056 44 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 44 L C 2.392 179.385 176.870 0.205 0.000 1.078 44 L CA 1.353 56.270 54.840 0.129 0.000 0.749 44 L CB -0.582 41.540 42.059 0.104 0.000 0.901 44 L HN 0.244 nan 8.230 nan 0.000 0.433 45 Y N 0.988 121.329 120.300 0.069 0.000 2.207 45 Y HA -0.316 4.234 4.550 -0.000 0.000 0.287 45 Y C 2.921 178.918 175.900 0.162 0.000 1.156 45 Y CA 1.331 59.495 58.100 0.107 0.000 1.182 45 Y CB -0.424 38.063 38.460 0.045 0.000 0.979 45 Y HN 0.294 nan 8.280 nan 0.000 0.521 46 S N -0.371 115.344 115.700 0.026 0.000 2.383 46 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 46 S C 2.053 176.637 174.600 -0.025 0.000 1.026 46 S CA 1.401 59.557 58.200 -0.072 0.000 0.981 46 S CB -0.968 62.227 63.200 -0.008 0.000 0.818 46 S HN 0.520 nan 8.310 nan 0.000 0.472 47 L N -0.369 120.884 121.223 0.050 0.000 2.056 47 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 47 L C 2.660 179.584 176.870 0.090 0.000 1.078 47 L CA 1.900 56.779 54.840 0.066 0.000 0.749 47 L CB -0.786 41.325 42.059 0.088 0.000 0.901 47 L HN 0.394 nan 8.230 nan 0.000 0.433 48 Y N 0.431 120.745 120.300 0.024 0.000 2.128 48 Y HA -0.320 4.230 4.550 -0.000 0.000 0.284 48 Y C 2.747 178.677 175.900 0.049 0.000 1.154 48 Y CA 1.604 59.737 58.100 0.056 0.000 1.149 48 Y CB -0.675 37.840 38.460 0.092 0.000 0.976 48 Y HN 0.141 nan 8.280 nan 0.000 0.505 49 C N 0.719 119.898 119.300 -0.202 0.000 2.401 49 C HA -0.248 4.212 4.460 -0.000 0.000 0.276 49 C C 2.870 177.821 174.990 -0.066 0.000 1.233 49 C CA 1.363 60.247 59.018 -0.224 0.000 1.753 49 C CB -1.636 25.937 27.740 -0.278 0.000 2.029 49 C HN 0.723 nan 8.230 nan 0.000 0.478 50 L N 0.927 122.117 121.223 -0.054 0.000 2.042 50 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 50 L C 2.628 179.490 176.870 -0.013 0.000 1.076 50 L CA 2.144 56.970 54.840 -0.023 0.000 0.749 50 L CB -1.160 40.888 42.059 -0.019 0.000 0.893 50 L HN 0.493 nan 8.230 nan 0.000 0.432 51 G N -0.801 107.993 108.800 -0.010 0.000 2.446 51 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.217 51 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.217 51 G C 1.230 176.203 174.900 0.120 0.000 1.168 51 G CA 0.811 45.950 45.100 0.066 0.000 0.771 51 G HN 0.602 nan 8.290 nan 0.000 0.551 52 W N 1.672 122.838 121.300 -0.222 0.000 2.335 52 W HA 0.069 4.729 4.660 -0.000 0.000 0.311 52 W C 2.645 179.237 176.519 0.121 0.000 1.213 52 W CA 2.271 59.540 57.345 -0.127 0.000 1.274 52 W CB -0.087 29.116 29.460 -0.428 0.000 1.148 52 W HN 0.220 nan 8.180 nan 0.000 0.498 53 A N -0.967 121.908 122.820 0.092 0.000 2.208 53 A HA 0.061 4.381 4.320 -0.000 0.000 0.209 53 A C 1.808 179.284 177.584 -0.180 0.000 1.161 53 A CA 1.191 53.203 52.037 -0.041 0.000 0.782 53 A CB -0.651 18.424 19.000 0.125 0.000 0.816 53 A HN 0.161 nan 8.150 nan 0.000 0.477 54 S N -0.707 114.862 115.700 -0.219 0.000 2.489 54 S HA 0.236 4.706 4.470 -0.000 0.000 0.228 54 S C -0.126 173.967 174.600 -0.845 0.000 0.995 54 S CA 0.366 58.267 58.200 -0.498 0.000 0.934 54 S CB -0.230 62.599 63.200 -0.618 0.000 0.771 54 S HN 0.473 nan 8.310 nan 0.000 0.522 55 F N 1.621 121.377 119.950 -0.323 0.000 2.522 55 F HA 0.469 4.996 4.527 -0.000 0.000 0.324 55 F C -2.435 172.939 175.800 -0.710 0.000 1.077 55 F CA -2.829 54.908 58.000 -0.439 0.000 0.944 55 F CB 0.767 39.527 39.000 -0.401 0.000 1.175 55 F HN -0.190 nan 8.300 nan 0.000 0.468 56 P HA 0.137 nan 4.420 nan 0.000 0.276 56 P C -1.173 175.757 177.300 -0.618 0.000 1.230 56 P CA -0.117 62.750 63.100 -0.388 0.000 0.776 56 P CB 0.320 31.902 31.700 -0.197 0.000 0.888 57 H N 1.638 120.608 119.070 -0.167 0.000 2.486 57 H HA 0.199 4.755 4.556 -0.000 0.000 0.239 57 H C 0.719 176.021 175.328 -0.043 0.000 1.480 57 H CA -0.737 55.238 56.048 -0.122 0.000 1.324 57 H CB 0.231 29.889 29.762 -0.175 0.000 1.486 57 H HN 0.134 nan 8.280 nan 0.000 0.544 58 K N 0.000 120.399 120.400 -0.001 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 58 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 58 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543