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 3h1l_1_W DATA FIRST_RESID 4 DATA SEQUENCE ALLRQAYSAL FRRTSTFALT VVLGAVLFER AFDQGADAIF EHLNEGKLWK DATA SEQUENCE HIKHKYEAS 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.581 177.584 -0.005 0.000 1.274 4 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 4 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 5 L N 1.925 123.145 121.223 -0.005 0.000 2.046 5 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 5 L C 2.316 179.174 176.870 -0.019 0.000 1.077 5 L CA 1.612 56.443 54.840 -0.015 0.000 0.747 5 L CB -0.295 41.760 42.059 -0.007 0.000 0.896 5 L HN 0.858 nan 8.230 nan 0.000 0.432 6 L N -0.678 120.549 121.223 0.006 0.000 2.046 6 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 6 L C 2.818 179.708 176.870 0.032 0.000 1.077 6 L CA 1.386 56.244 54.840 0.030 0.000 0.747 6 L CB -0.466 41.619 42.059 0.043 0.000 0.896 6 L HN 0.260 nan 8.230 nan 0.000 0.432 7 R N -0.533 119.977 120.500 0.017 0.000 2.075 7 R HA -0.105 4.235 4.340 -0.000 0.000 0.226 7 R C 2.312 178.636 176.300 0.040 0.000 1.114 7 R CA 0.948 57.069 56.100 0.034 0.000 0.972 7 R CB -0.249 30.056 30.300 0.008 0.000 0.869 7 R HN 0.450 nan 8.270 nan 0.000 0.437 8 Q N 0.373 120.170 119.800 -0.006 0.000 2.096 8 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 8 Q C 2.203 178.150 176.000 -0.089 0.000 0.982 8 Q CA 1.695 57.479 55.803 -0.031 0.000 0.850 8 Q CB -0.171 28.544 28.738 -0.038 0.000 0.901 8 Q HN 0.348 nan 8.270 nan 0.000 0.422 9 A N 0.482 123.209 122.820 -0.154 0.000 1.855 9 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 9 A C 1.930 179.215 177.584 -0.499 0.000 1.191 9 A CA 1.387 53.190 52.037 -0.390 0.000 0.613 9 A CB -1.078 17.626 19.000 -0.494 0.000 0.829 9 A HN 0.495 nan 8.150 nan 0.000 0.442 10 Y N 0.797 120.868 120.300 -0.382 0.000 2.030 10 Y HA -0.269 4.281 4.550 -0.000 0.000 0.274 10 Y C 2.867 178.712 175.900 -0.092 0.000 1.153 10 Y CA 2.283 60.282 58.100 -0.169 0.000 1.115 10 Y CB -0.703 37.759 38.460 0.003 0.000 0.969 10 Y HN 0.275 nan 8.280 nan 0.000 0.488 11 S N -0.466 115.296 115.700 0.103 0.000 2.387 11 S HA -0.244 4.226 4.470 -0.000 0.000 0.230 11 S C 2.009 176.554 174.600 -0.093 0.000 1.035 11 S CA 1.413 59.630 58.200 0.028 0.000 1.014 11 S CB -0.741 62.520 63.200 0.102 0.000 0.836 11 S HN 0.678 nan 8.310 nan 0.000 0.466 12 A N -0.263 122.485 122.820 -0.120 0.000 1.956 12 A HA 0.367 4.687 4.320 -0.000 0.000 0.212 12 A C 1.874 179.383 177.584 -0.126 0.000 1.188 12 A CA 0.346 52.318 52.037 -0.109 0.000 0.675 12 A CB -0.105 18.839 19.000 -0.093 0.000 0.845 12 A HN 0.472 nan 8.150 nan 0.000 0.455 13 L N -2.354 118.738 121.223 -0.219 0.000 2.416 13 L HA 0.223 4.563 4.340 -0.000 0.000 0.188 13 L C 2.229 179.155 176.870 0.093 0.000 1.145 13 L CA 0.459 55.216 54.840 -0.137 0.000 0.826 13 L CB -0.913 40.966 42.059 -0.300 0.000 1.064 13 L HN 0.349 nan 8.230 nan 0.000 0.490 14 F N 0.469 120.384 119.950 -0.058 0.000 2.451 14 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 14 F C 2.701 178.433 175.800 -0.113 0.000 1.101 14 F CA 0.183 58.222 58.000 0.065 0.000 1.436 14 F CB -0.247 38.817 39.000 0.106 0.000 1.074 14 F HN 0.077 nan 8.300 nan 0.000 0.553 15 R N 1.138 121.483 120.500 -0.258 0.000 2.078 15 R HA -0.013 4.327 4.340 -0.000 0.000 0.224 15 R C 0.856 177.097 176.300 -0.097 0.000 1.149 15 R CA 0.693 56.574 56.100 -0.366 0.000 0.916 15 R CB -0.103 29.920 30.300 -0.462 0.000 0.821 15 R HN -0.077 nan 8.270 nan 0.000 0.434 16 R N 1.633 122.102 120.500 -0.051 0.000 2.483 16 R HA -0.043 4.297 4.340 -0.000 0.000 0.329 16 R C 0.505 176.834 176.300 0.048 0.000 0.961 16 R CA 0.375 56.474 56.100 -0.002 0.000 1.041 16 R CB 0.475 30.777 30.300 0.004 0.000 0.930 16 R HN 0.445 nan 8.270 nan 0.000 0.413 17 T N 0.649 115.208 114.554 0.008 0.000 2.996 17 T HA -0.156 4.194 4.350 -0.000 0.000 0.271 17 T C 1.844 176.580 174.700 0.059 0.000 1.126 17 T CA 1.779 63.874 62.100 -0.008 0.000 1.103 17 T CB 0.058 68.880 68.868 -0.077 0.000 0.870 17 T HN 0.660 nan 8.240 nan 0.000 0.528 18 S N 1.407 117.143 115.700 0.060 0.000 2.404 18 S HA -0.090 4.380 4.470 -0.000 0.000 0.223 18 S C 2.324 176.980 174.600 0.092 0.000 1.040 18 S CA 1.028 59.266 58.200 0.063 0.000 0.957 18 S CB -0.868 62.352 63.200 0.034 0.000 0.826 18 S HN 0.604 nan 8.310 nan 0.000 0.491 19 T N -0.848 113.762 114.554 0.092 0.000 2.951 19 T HA 0.031 4.381 4.350 -0.000 0.000 0.268 19 T C 1.473 176.257 174.700 0.141 0.000 1.073 19 T CA 0.775 62.926 62.100 0.085 0.000 1.134 19 T CB -0.855 68.043 68.868 0.050 0.000 0.884 19 T HN 0.311 nan 8.240 nan 0.000 0.479 20 F N 2.741 122.714 119.950 0.039 0.000 2.134 20 F HA 0.112 4.639 4.527 -0.000 0.000 0.299 20 F C 2.548 178.365 175.800 0.029 0.000 1.097 20 F CA 0.795 58.834 58.000 0.065 0.000 1.264 20 F CB -0.799 38.215 39.000 0.023 0.000 1.001 20 F HN 0.266 nan 8.300 nan 0.000 0.479 21 A N 0.820 123.824 122.820 0.306 0.000 1.858 21 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 21 A C 2.250 179.869 177.584 0.059 0.000 1.190 21 A CA 1.538 53.682 52.037 0.179 0.000 0.617 21 A CB -1.222 17.858 19.000 0.133 0.000 0.827 21 A HN 0.400 nan 8.150 nan 0.000 0.443 22 L N 0.032 121.286 121.223 0.051 0.000 2.137 22 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 22 L C 2.642 179.510 176.870 -0.004 0.000 1.085 22 L CA 2.428 57.281 54.840 0.022 0.000 0.760 22 L CB -1.656 40.418 42.059 0.024 0.000 0.893 22 L HN 0.429 nan 8.230 nan 0.000 0.434 23 T N -0.647 113.889 114.554 -0.030 0.000 2.737 23 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 23 T C 2.088 176.730 174.700 -0.096 0.000 1.038 23 T CA 1.063 63.126 62.100 -0.062 0.000 1.144 23 T CB -0.159 68.659 68.868 -0.084 0.000 0.866 23 T HN 0.093 nan 8.240 nan 0.000 0.434 24 V N 1.274 121.098 119.914 -0.150 0.000 2.407 24 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 24 V C 2.561 178.621 176.094 -0.056 0.000 1.055 24 V CA 1.265 63.486 62.300 -0.132 0.000 1.049 24 V CB -0.671 31.090 31.823 -0.102 0.000 0.662 24 V HN 0.296 nan 8.190 nan 0.000 0.455 25 V N -0.640 119.260 119.914 -0.024 0.000 2.231 25 V HA -0.176 3.944 4.120 -0.000 0.000 0.240 25 V C 2.346 178.444 176.094 0.006 0.000 1.039 25 V CA 1.651 63.950 62.300 -0.001 0.000 0.998 25 V CB -0.604 31.225 31.823 0.009 0.000 0.639 25 V HN 0.401 nan 8.190 nan 0.000 0.451 26 L N 0.898 122.124 121.223 0.005 0.000 2.064 26 L HA -0.217 4.123 4.340 -0.000 0.000 0.216 26 L C 2.317 179.201 176.870 0.024 0.000 1.077 26 L CA 2.775 57.623 54.840 0.013 0.000 0.766 26 L CB -1.629 40.434 42.059 0.008 0.000 0.890 26 L HN 0.467 nan 8.230 nan 0.000 0.435 27 G N -1.354 107.453 108.800 0.011 0.000 2.394 27 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.214 27 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.214 27 G C 1.700 176.642 174.900 0.071 0.000 1.176 27 G CA 0.885 46.003 45.100 0.030 0.000 0.786 27 G HN 0.579 nan 8.290 nan 0.000 0.533 28 A N 0.197 123.038 122.820 0.034 0.000 1.986 28 A HA 0.011 4.331 4.320 -0.000 0.000 0.220 28 A C 2.598 180.263 177.584 0.134 0.000 1.171 28 A CA 1.955 54.033 52.037 0.068 0.000 0.640 28 A CB -0.614 18.393 19.000 0.012 0.000 0.811 28 A HN 0.274 nan 8.150 nan 0.000 0.451 29 V N 0.147 120.113 119.914 0.087 0.000 2.261 29 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 29 V C 2.580 178.729 176.094 0.091 0.000 1.047 29 V CA 2.078 64.425 62.300 0.079 0.000 1.015 29 V CB -0.863 30.990 31.823 0.050 0.000 0.642 29 V HN 0.594 nan 8.190 nan 0.000 0.446 30 L N -1.043 120.235 121.223 0.093 0.000 1.994 30 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 30 L C 2.448 179.380 176.870 0.103 0.000 1.071 30 L CA 2.069 56.959 54.840 0.082 0.000 0.745 30 L CB -0.839 41.266 42.059 0.077 0.000 0.892 30 L HN 0.355 nan 8.230 nan 0.000 0.431 31 F N 1.079 121.046 119.950 0.028 0.000 2.087 31 F HA -0.302 4.225 4.527 -0.000 0.000 0.299 31 F C 2.539 178.390 175.800 0.085 0.000 1.100 31 F CA 2.137 60.161 58.000 0.041 0.000 1.226 31 F CB -0.207 38.790 39.000 -0.006 0.000 0.983 31 F HN 0.130 nan 8.300 nan 0.000 0.479 32 E N 0.312 120.601 120.200 0.148 0.000 2.000 32 E HA -0.306 4.044 4.350 -0.000 0.000 0.199 32 E C 2.539 179.137 176.600 -0.004 0.000 1.011 32 E CA 1.295 57.746 56.400 0.086 0.000 0.836 32 E CB -0.466 29.320 29.700 0.143 0.000 0.778 32 E HN 0.354 nan 8.360 nan 0.000 0.462 33 R N -0.290 120.219 120.500 0.016 0.000 2.174 33 R HA -0.256 4.084 4.340 -0.000 0.000 0.253 33 R C 2.036 178.314 176.300 -0.037 0.000 1.165 33 R CA 1.606 57.705 56.100 -0.001 0.000 0.984 33 R CB -0.210 30.096 30.300 0.010 0.000 0.873 33 R HN 0.271 nan 8.270 nan 0.000 0.456 34 A N -0.482 122.294 122.820 -0.073 0.000 1.887 34 A HA -0.071 4.249 4.320 -0.000 0.000 0.212 34 A C 1.817 179.314 177.584 -0.145 0.000 1.198 34 A CA 0.488 52.468 52.037 -0.095 0.000 0.628 34 A CB -0.578 18.373 19.000 -0.082 0.000 0.847 34 A HN 0.440 nan 8.150 nan 0.000 0.449 35 F N 1.384 121.073 119.950 -0.436 0.000 2.250 35 F HA -0.182 4.345 4.527 -0.000 0.000 0.301 35 F C 1.666 177.330 175.800 -0.226 0.000 1.077 35 F CA 1.856 59.584 58.000 -0.454 0.000 1.348 35 F CB -0.025 38.448 39.000 -0.879 0.000 1.040 35 F HN 0.221 nan 8.300 nan 0.000 0.509 36 D N 0.051 120.363 120.400 -0.145 0.000 2.077 36 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 36 D C 2.240 178.434 176.300 -0.178 0.000 0.986 36 D CA 1.467 55.379 54.000 -0.146 0.000 0.829 36 D CB -0.567 40.220 40.800 -0.022 0.000 0.983 36 D HN 0.427 nan 8.370 nan 0.000 0.453 37 Q N 0.379 120.109 119.800 -0.117 0.000 2.014 37 Q HA -0.146 4.194 4.340 -0.000 0.000 0.207 37 Q C 2.300 178.229 176.000 -0.119 0.000 0.993 37 Q CA 1.584 57.335 55.803 -0.086 0.000 0.850 37 Q CB -0.554 28.149 28.738 -0.058 0.000 0.916 37 Q HN 0.277 nan 8.270 nan 0.000 0.417 38 G N 1.020 109.721 108.800 -0.166 0.000 2.553 38 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 38 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 38 G C 1.545 176.322 174.900 -0.205 0.000 1.195 38 G CA 1.470 46.465 45.100 -0.176 0.000 0.779 38 G HN 0.472 nan 8.290 nan 0.000 0.577 39 A N 0.720 123.318 122.820 -0.369 0.000 1.883 39 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 39 A C 2.121 179.636 177.584 -0.115 0.000 1.186 39 A CA 2.138 53.978 52.037 -0.329 0.000 0.624 39 A CB -0.525 18.119 19.000 -0.593 0.000 0.822 39 A HN 0.367 nan 8.150 nan 0.000 0.444 40 D N -0.041 120.302 120.400 -0.095 0.000 2.144 40 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 40 D C 2.255 178.607 176.300 0.086 0.000 0.984 40 D CA 1.412 55.431 54.000 0.032 0.000 0.834 40 D CB -0.254 40.552 40.800 0.010 0.000 0.955 40 D HN 0.451 nan 8.370 nan 0.000 0.465 41 A N 1.185 124.018 122.820 0.022 0.000 1.877 41 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 41 A C 2.362 179.985 177.584 0.066 0.000 1.186 41 A CA 0.833 52.894 52.037 0.039 0.000 0.620 41 A CB -0.669 18.327 19.000 -0.007 0.000 0.822 41 A HN 0.155 nan 8.150 nan 0.000 0.443 42 I N -2.010 118.580 120.570 0.032 0.000 2.179 42 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 42 I C 2.387 178.595 176.117 0.151 0.000 1.088 42 I CA 1.659 62.986 61.300 0.046 0.000 1.357 42 I CB -0.404 37.602 38.000 0.011 0.000 1.051 42 I HN 0.413 nan 8.210 nan 0.000 0.409 43 F N 1.990 121.946 119.950 0.011 0.000 2.102 43 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 43 F C 2.508 178.348 175.800 0.067 0.000 1.105 43 F CA 1.696 59.715 58.000 0.031 0.000 1.239 43 F CB -0.319 38.682 39.000 0.002 0.000 0.991 43 F HN 0.044 nan 8.300 nan 0.000 0.474 44 E N -1.142 119.106 120.200 0.079 0.000 2.077 44 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 44 E C 2.261 178.880 176.600 0.031 0.000 0.989 44 E CA 1.283 57.693 56.400 0.016 0.000 0.800 44 E CB -0.706 29.077 29.700 0.139 0.000 0.746 44 E HN 0.546 nan 8.360 nan 0.000 0.452 45 H N 1.504 120.562 119.070 -0.019 0.000 2.321 45 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 45 H C 2.046 177.340 175.328 -0.057 0.000 1.087 45 H CA 1.199 57.230 56.048 -0.027 0.000 1.319 45 H CB -0.151 29.601 29.762 -0.017 0.000 1.379 45 H HN 0.125 nan 8.280 nan 0.000 0.501 46 L N 0.581 121.864 121.223 0.099 0.000 2.450 46 L HA -0.101 4.239 4.340 -0.000 0.000 0.224 46 L C 0.436 177.220 176.870 -0.143 0.000 1.149 46 L CA 0.676 55.520 54.840 0.008 0.000 0.816 46 L CB -0.164 41.905 42.059 0.017 0.000 0.932 46 L HN 0.238 nan 8.230 nan 0.000 0.449 47 N N -0.136 118.439 118.700 -0.209 0.000 2.642 47 N HA 0.109 4.849 4.740 -0.000 0.000 0.308 47 N C -0.500 174.993 175.510 -0.029 0.000 1.914 47 N CA -0.113 52.822 53.050 -0.192 0.000 0.893 47 N CB 0.733 38.994 38.487 -0.377 0.000 1.322 47 N HN 0.092 nan 8.380 nan 0.000 0.490 48 E N -0.040 120.134 120.200 -0.043 0.000 2.413 48 E HA 0.093 4.443 4.350 -0.000 0.000 0.263 48 E C 1.193 177.854 176.600 0.101 0.000 1.015 48 E CA 0.405 56.797 56.400 -0.014 0.000 0.916 48 E CB 0.638 30.220 29.700 -0.197 0.000 0.947 48 E HN 0.592 nan 8.360 nan 0.000 0.440 49 G N 3.406 112.397 108.800 0.317 0.000 2.200 49 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.267 49 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.267 49 G C 0.896 175.907 174.900 0.184 0.000 0.993 49 G CA 1.254 46.521 45.100 0.279 0.000 0.701 49 G HN 0.525 nan 8.290 nan 0.000 0.524 50 K N -1.032 119.444 120.400 0.126 0.000 2.370 50 K HA 0.381 4.701 4.320 -0.000 0.000 0.194 50 K C 1.210 177.757 176.600 -0.088 0.000 1.070 50 K CA -0.107 56.176 56.287 -0.007 0.000 0.998 50 K CB 0.398 32.877 32.500 -0.035 0.000 0.911 50 K HN 0.369 nan 8.250 nan 0.000 0.533 51 L N 0.931 121.971 121.223 -0.305 0.000 2.399 51 L HA 0.110 4.450 4.340 -0.000 0.000 0.266 51 L C 1.141 177.887 176.870 -0.206 0.000 1.114 51 L CA -0.519 54.130 54.840 -0.317 0.000 0.804 51 L CB 0.587 42.335 42.059 -0.518 0.000 1.146 51 L HN 0.328 nan 8.230 nan 0.000 0.451 52 W N 2.237 123.429 121.300 -0.180 0.000 2.468 52 W HA -0.151 4.509 4.660 -0.000 0.000 0.262 52 W C 1.790 178.257 176.519 -0.086 0.000 1.241 52 W CA 1.018 58.300 57.345 -0.104 0.000 1.232 52 W CB 0.201 29.617 29.460 -0.073 0.000 1.124 52 W HN 0.738 nan 8.180 nan 0.000 0.597 53 K N -0.193 120.146 120.400 -0.100 0.000 2.147 53 K HA -0.211 4.109 4.320 -0.000 0.000 0.205 53 K C 1.642 178.226 176.600 -0.028 0.000 1.049 53 K CA 1.822 58.072 56.287 -0.063 0.000 0.936 53 K CB -0.327 32.176 32.500 0.005 0.000 0.722 53 K HN 0.349 nan 8.250 nan 0.000 0.446 54 H N -0.381 118.593 119.070 -0.161 0.000 2.300 54 H HA -0.016 4.540 4.556 -0.000 0.000 0.312 54 H C 2.100 177.195 175.328 -0.389 0.000 1.057 54 H CA 0.553 56.496 56.048 -0.175 0.000 1.380 54 H CB 0.127 29.825 29.762 -0.105 0.000 1.424 54 H HN 0.023 nan 8.280 nan 0.000 0.534 55 I N 1.924 122.324 120.570 -0.283 0.000 2.145 55 I HA -0.357 3.813 4.170 -0.000 0.000 0.244 55 I C 2.364 178.012 176.117 -0.781 0.000 1.075 55 I CA 1.387 62.419 61.300 -0.447 0.000 1.332 55 I CB -1.083 36.771 38.000 -0.243 0.000 1.033 55 I HN 0.320 nan 8.210 nan 0.000 0.410 56 K N 1.026 120.793 120.400 -1.055 0.000 2.163 56 K HA -0.367 3.953 4.320 -0.000 0.000 0.222 56 K C 2.104 178.414 176.600 -0.485 0.000 0.990 56 K CA 2.923 58.566 56.287 -1.074 0.000 0.959 56 K CB -0.677 31.361 32.500 -0.769 0.000 0.882 56 K HN 0.647 nan 8.250 nan 0.000 0.472 57 H N -0.358 118.573 119.070 -0.232 0.000 2.492 57 H HA -0.046 4.510 4.556 -0.000 0.000 0.296 57 H C 1.448 176.664 175.328 -0.186 0.000 1.095 57 H CA 1.837 57.794 56.048 -0.151 0.000 1.281 57 H CB -0.292 29.396 29.762 -0.123 0.000 1.374 57 H HN 0.361 nan 8.280 nan 0.000 0.545 58 K N -0.292 119.938 120.400 -0.284 0.000 2.211 58 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 58 K C 0.393 176.567 176.600 -0.711 0.000 1.050 58 K CA 1.412 57.398 56.287 -0.502 0.000 0.945 58 K CB 0.082 32.010 32.500 -0.954 0.000 0.732 58 K HN 0.502 nan 8.250 nan 0.000 0.451 59 Y N -0.082 120.190 120.300 -0.045 0.000 2.527 59 Y HA 0.220 4.770 4.550 -0.000 0.000 0.247 59 Y C 1.211 177.142 175.900 0.052 0.000 1.138 59 Y CA -0.644 57.473 58.100 0.029 0.000 1.228 59 Y CB 0.158 38.669 38.460 0.086 0.000 1.252 59 Y HN -0.138 nan 8.280 nan 0.000 0.531 60 E N 1.205 121.498 120.200 0.155 0.000 4.456 60 E HA 0.024 4.374 4.350 -0.000 0.000 0.581 60 E C 1.447 178.103 176.600 0.093 0.000 0.549 60 E CA 1.071 57.548 56.400 0.128 0.000 3.939 60 E CB -0.118 29.632 29.700 0.084 0.000 2.250 60 E HN 0.279 nan 8.360 nan 0.000 0.300 61 A N -0.091 122.768 122.820 0.065 0.000 2.083 61 A HA 0.151 4.471 4.320 -0.000 0.000 0.209 61 A C 0.941 178.541 177.584 0.027 0.000 1.969 61 A CA 0.833 52.898 52.037 0.047 0.000 0.933 61 A CB -0.281 18.745 19.000 0.044 0.000 1.304 61 A HN 0.432 nan 8.150 nan 0.000 0.621 62 S N 0.000 115.712 115.700 0.021 0.000 0.000 62 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 62 S CA 0.000 58.202 58.200 0.003 0.000 0.000 62 S CB 0.000 63.200 63.200 0.001 0.000 0.000 62 S HN 0.000 nan 8.310 nan 0.000 0.000