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 2oxl_1_A DATA FIRST_RESID 25 DATA SEQUENCE NLLEEESAVL GQAVTNLXLS GDNVNNKNII LSLIHSLETT SDILKADVIR DATA SEQUENCE KTLEIVLRYT AD 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.508 175.510 -0.003 0.000 1.280 25 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 25 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 26 L N 3.353 124.575 121.223 -0.002 0.000 2.601 26 L HA 0.156 4.505 4.340 0.015 0.000 0.277 26 L C 0.796 177.664 176.870 -0.003 0.000 1.219 26 L CA 0.908 55.747 54.840 -0.002 0.000 0.915 26 L CB -0.319 41.740 42.059 -0.001 0.000 1.160 26 L HN 0.745 nan 8.230 nan 0.000 0.494 27 L N 2.135 123.356 121.223 -0.004 0.000 4.937 27 L HA -0.324 4.025 4.340 0.015 0.000 0.422 27 L C 1.663 178.528 176.870 -0.008 0.000 1.059 27 L CA 1.049 55.886 54.840 -0.006 0.000 1.111 27 L CB -1.506 40.549 42.059 -0.007 0.000 2.033 27 L HN 0.808 nan 8.230 nan 0.000 0.708 28 E N 1.109 121.305 120.200 -0.007 0.000 2.051 28 E HA -0.215 4.144 4.350 0.015 0.000 0.192 28 E C 1.711 178.306 176.600 -0.008 0.000 0.991 28 E CA 1.784 58.179 56.400 -0.008 0.000 0.799 28 E CB 0.082 29.778 29.700 -0.006 0.000 0.748 28 E HN 0.644 nan 8.360 nan 0.000 0.449 29 E N -0.093 120.103 120.200 -0.007 0.000 2.152 29 E HA -0.171 4.188 4.350 0.015 0.000 0.192 29 E C 1.979 178.575 176.600 -0.008 0.000 0.983 29 E CA 0.889 57.285 56.400 -0.007 0.000 0.818 29 E CB 0.093 29.790 29.700 -0.006 0.000 0.758 29 E HN 0.206 nan 8.360 nan 0.000 0.467 30 E N 0.458 120.653 120.200 -0.008 0.000 2.072 30 E HA -0.114 4.245 4.350 0.015 0.000 0.191 30 E C 2.113 178.705 176.600 -0.014 0.000 0.985 30 E CA 0.836 57.230 56.400 -0.009 0.000 0.801 30 E CB -0.210 29.486 29.700 -0.008 0.000 0.750 30 E HN -0.038 nan 8.360 nan 0.000 0.452 31 S N 0.167 115.857 115.700 -0.016 0.000 2.372 31 S HA -0.281 4.198 4.470 0.015 0.000 0.227 31 S C 2.011 176.600 174.600 -0.018 0.000 1.044 31 S CA 1.321 59.509 58.200 -0.021 0.000 1.050 31 S CB -0.438 62.750 63.200 -0.019 0.000 0.901 31 S HN 0.447 nan 8.310 nan 0.000 0.447 32 A N 0.579 123.392 122.820 -0.013 0.000 1.898 32 A HA -0.020 4.309 4.320 0.015 0.000 0.216 32 A C 2.328 179.907 177.584 -0.009 0.000 1.181 32 A CA 1.430 53.461 52.037 -0.011 0.000 0.620 32 A CB -0.771 18.224 19.000 -0.008 0.000 0.819 32 A HN 0.359 nan 8.150 nan 0.000 0.442 33 V N -0.247 119.662 119.914 -0.009 0.000 2.343 33 V HA -0.211 3.918 4.120 0.015 0.000 0.247 33 V C 2.486 178.576 176.094 -0.006 0.000 1.051 33 V CA 1.913 64.210 62.300 -0.006 0.000 1.036 33 V CB -0.705 31.115 31.823 -0.005 0.000 0.654 33 V HN 0.591 nan 8.190 nan 0.000 0.451 34 L N 1.383 122.598 121.223 -0.012 0.000 2.027 34 L HA 0.005 4.354 4.340 0.015 0.000 0.206 34 L C 2.353 179.212 176.870 -0.018 0.000 1.074 34 L CA 2.458 57.287 54.840 -0.018 0.000 0.745 34 L CB -1.413 40.628 42.059 -0.031 0.000 0.898 34 L HN 0.263 nan 8.230 nan 0.000 0.433 35 G N -1.402 107.387 108.800 -0.019 0.000 2.422 35 G HA2 -0.353 3.616 3.960 0.015 0.000 0.218 35 G HA3 -0.353 3.616 3.960 0.015 0.000 0.218 35 G C 1.508 176.403 174.900 -0.009 0.000 1.146 35 G CA 0.868 45.959 45.100 -0.016 0.000 0.769 35 G HN 0.471 nan 8.290 nan 0.000 0.547 36 Q N 0.731 120.528 119.800 -0.005 0.000 2.124 36 Q HA 0.127 4.476 4.340 0.015 0.000 0.202 36 Q C 2.664 178.668 176.000 0.006 0.000 0.977 36 Q CA 1.838 57.642 55.803 0.001 0.000 0.850 36 Q CB -0.612 28.129 28.738 0.004 0.000 0.901 36 Q HN 0.372 nan 8.270 nan 0.000 0.429 37 A N -0.733 122.091 122.820 0.006 0.000 1.902 37 A HA -0.122 4.207 4.320 0.015 0.000 0.217 37 A C 2.255 179.843 177.584 0.007 0.000 1.181 37 A CA 1.617 53.662 52.037 0.013 0.000 0.623 37 A CB -0.791 18.217 19.000 0.013 0.000 0.818 37 A HN 0.266 nan 8.150 nan 0.000 0.443 38 V N 0.527 120.440 119.914 -0.001 0.000 2.270 38 V HA -0.244 3.885 4.120 0.015 0.000 0.245 38 V C 3.083 179.176 176.094 -0.002 0.000 1.043 38 V CA 2.523 64.820 62.300 -0.004 0.000 1.014 38 V CB -1.442 30.374 31.823 -0.013 0.000 0.645 38 V HN 0.849 nan 8.190 nan 0.000 0.447 39 T N -1.115 113.438 114.554 -0.002 0.000 2.759 39 T HA -0.246 4.113 4.350 0.015 0.000 0.269 39 T C 1.747 176.448 174.700 0.003 0.000 1.042 39 T CA 1.902 64.002 62.100 -0.000 0.000 1.140 39 T CB -0.575 68.293 68.868 -0.001 0.000 0.864 39 T HN 0.391 nan 8.240 nan 0.000 0.455 40 N N 1.435 120.138 118.700 0.006 0.000 2.120 40 N HA 0.107 4.856 4.740 0.015 0.000 0.188 40 N C 1.015 176.528 175.510 0.005 0.000 1.024 40 N CA 0.497 53.553 53.050 0.009 0.000 0.852 40 N CB -0.763 37.735 38.487 0.018 0.000 1.003 40 N HN 0.480 nan 8.380 nan 0.000 0.424 44 S N 0.048 115.745 115.700 -0.003 0.000 2.603 44 S HA 0.388 4.867 4.470 0.015 0.000 0.220 44 S C 1.452 176.048 174.600 -0.007 0.000 0.967 44 S CA 0.540 58.735 58.200 -0.007 0.000 0.920 44 S CB -0.111 63.082 63.200 -0.012 0.000 0.773 44 S HN 0.892 nan 8.310 nan 0.000 0.529 45 G N 1.388 110.185 108.800 -0.004 0.000 2.198 45 G HA2 -0.210 3.759 3.960 0.015 0.000 0.260 45 G HA3 -0.210 3.759 3.960 0.015 0.000 0.260 45 G C -0.397 174.501 174.900 -0.004 0.000 1.025 45 G CA 0.285 45.383 45.100 -0.003 0.000 0.769 45 G HN 0.577 nan 8.290 nan 0.000 0.507 46 D N -0.161 120.237 120.400 -0.004 0.000 2.340 46 D HA 0.238 4.887 4.640 0.015 0.000 0.251 46 D C 0.725 177.025 176.300 0.000 0.000 1.080 46 D CA -0.528 53.471 54.000 -0.003 0.000 0.971 46 D CB 0.559 41.355 40.800 -0.006 0.000 1.137 46 D HN 0.390 nan 8.370 nan 0.000 0.475 47 N N -0.562 118.139 118.700 0.002 0.000 2.492 47 N HA 0.115 4.864 4.740 0.015 0.000 0.262 47 N C -0.519 174.995 175.510 0.008 0.000 1.202 47 N CA -0.262 52.791 53.050 0.005 0.000 0.926 47 N CB 0.985 39.476 38.487 0.007 0.000 1.078 47 N HN 0.068 nan 8.380 nan 0.000 0.454 48 V N 2.868 122.787 119.914 0.009 0.000 2.322 48 V HA 0.200 4.329 4.120 0.015 0.000 0.258 48 V C -0.190 175.915 176.094 0.019 0.000 1.074 48 V CA -0.391 61.915 62.300 0.011 0.000 0.909 48 V CB -0.958 30.869 31.823 0.006 0.000 1.090 48 V HN 0.821 nan 8.190 nan 0.000 0.486 49 N N 2.999 121.713 118.700 0.024 0.000 2.902 49 N HA 0.364 5.113 4.740 0.015 0.000 0.268 49 N C 0.466 176.004 175.510 0.047 0.000 1.450 49 N CA -1.012 52.061 53.050 0.038 0.000 0.819 49 N CB 0.533 39.039 38.487 0.031 0.000 1.540 49 N HN 0.009 nan 8.380 nan 0.000 0.545 50 N N 0.235 118.975 118.700 0.067 0.000 2.084 50 N HA -0.196 4.553 4.740 0.015 0.000 0.190 50 N C 1.141 176.682 175.510 0.053 0.000 1.030 50 N CA 1.238 54.336 53.050 0.081 0.000 0.849 50 N CB -0.136 38.408 38.487 0.096 0.000 1.012 50 N HN 0.676 nan 8.380 nan 0.000 0.423 51 K N 1.125 121.548 120.400 0.038 0.000 2.009 51 K HA -0.117 4.212 4.320 0.015 0.000 0.210 51 K C 1.479 178.094 176.600 0.025 0.000 1.049 51 K CA 1.370 57.673 56.287 0.027 0.000 0.929 51 K CB 0.019 32.531 32.500 0.019 0.000 0.714 51 K HN 0.043 nan 8.250 nan 0.000 0.440 52 N N 0.853 119.566 118.700 0.022 0.000 2.244 52 N HA -0.098 4.651 4.740 0.015 0.000 0.183 52 N C 1.862 177.385 175.510 0.021 0.000 1.016 52 N CA 1.118 54.178 53.050 0.017 0.000 0.866 52 N CB -0.156 38.338 38.487 0.012 0.000 0.980 52 N HN 0.281 nan 8.380 nan 0.000 0.430 53 I N 0.743 121.329 120.570 0.026 0.000 2.179 53 I HA -0.220 3.959 4.170 0.015 0.000 0.242 53 I C 1.955 178.091 176.117 0.032 0.000 1.088 53 I CA 0.865 62.181 61.300 0.026 0.000 1.357 53 I CB -0.182 37.833 38.000 0.024 0.000 1.051 53 I HN 0.026 nan 8.210 nan 0.000 0.409 54 I N 0.505 121.096 120.570 0.036 0.000 2.163 54 I HA -0.328 3.851 4.170 0.015 0.000 0.243 54 I C 2.453 178.594 176.117 0.039 0.000 1.085 54 I CA 1.605 62.928 61.300 0.037 0.000 1.347 54 I CB -0.325 37.697 38.000 0.037 0.000 1.044 54 I HN 0.189 nan 8.210 nan 0.000 0.408 55 L N -0.300 120.945 121.223 0.036 0.000 2.083 55 L HA -0.214 4.135 4.340 0.015 0.000 0.209 55 L C 2.654 179.563 176.870 0.064 0.000 1.083 55 L CA 1.161 56.025 54.840 0.041 0.000 0.752 55 L CB -0.578 41.495 42.059 0.022 0.000 0.899 55 L HN 0.202 nan 8.230 nan 0.000 0.433 56 S N 0.042 115.775 115.700 0.055 0.000 2.368 56 S HA -0.114 4.365 4.470 0.015 0.000 0.225 56 S C 1.971 176.628 174.600 0.096 0.000 1.030 56 S CA 1.163 59.410 58.200 0.079 0.000 0.999 56 S CB -0.234 62.995 63.200 0.049 0.000 0.844 56 S HN 0.284 nan 8.310 nan 0.000 0.459 57 L N 0.767 122.025 121.223 0.059 0.000 2.056 57 L HA -0.052 4.297 4.340 0.015 0.000 0.207 57 L C 2.201 179.095 176.870 0.039 0.000 1.078 57 L CA 1.058 55.922 54.840 0.040 0.000 0.749 57 L CB -0.519 41.556 42.059 0.027 0.000 0.901 57 L HN 0.282 nan 8.230 nan 0.000 0.433 58 I N -0.814 119.787 120.570 0.052 0.000 2.226 58 I HA -0.337 3.842 4.170 0.015 0.000 0.245 58 I C 2.634 178.787 176.117 0.059 0.000 1.100 58 I CA 1.294 62.622 61.300 0.046 0.000 1.374 58 I CB -0.352 37.678 38.000 0.049 0.000 1.057 58 I HN 0.303 nan 8.210 nan 0.000 0.413 59 H N 0.717 119.790 119.070 0.004 0.000 2.352 59 H HA -0.152 4.405 4.556 0.001 0.000 0.299 59 H C 2.353 177.683 175.328 0.002 0.000 1.097 59 H CA 2.110 58.160 56.048 0.003 0.000 1.311 59 H CB -0.063 29.701 29.762 0.003 0.000 1.377 59 H HN 0.138 nan 8.280 nan 0.000 0.504 60 S N -0.023 115.614 115.700 -0.105 0.000 2.368 60 S HA -0.124 4.355 4.470 0.015 0.000 0.225 60 S C 2.116 176.641 174.600 -0.126 0.000 1.030 60 S CA 1.103 59.217 58.200 -0.143 0.000 0.999 60 S CB -0.465 62.714 63.200 -0.034 0.000 0.844 60 S HN 0.371 nan 8.310 nan 0.000 0.459 61 L N 2.277 123.458 121.223 -0.070 0.000 2.046 61 L HA -0.062 4.287 4.340 0.015 0.000 0.208 61 L C 2.031 178.861 176.870 -0.066 0.000 1.077 61 L CA 1.802 56.612 54.840 -0.050 0.000 0.747 61 L CB -0.630 41.416 42.059 -0.021 0.000 0.896 61 L HN 0.135 nan 8.230 nan 0.000 0.432 62 E N -0.865 119.284 120.200 -0.085 0.000 2.274 62 E HA -0.091 4.268 4.350 0.015 0.000 0.194 62 E C 1.716 178.249 176.600 -0.111 0.000 0.996 62 E CA 1.300 57.654 56.400 -0.076 0.000 0.840 62 E CB -0.296 29.379 29.700 -0.041 0.000 0.772 62 E HN 0.713 nan 8.360 nan 0.000 0.491 63 T N -2.125 112.317 114.554 -0.187 0.000 3.092 63 T HA 0.152 4.511 4.350 0.015 0.000 0.258 63 T C 0.583 175.218 174.700 -0.109 0.000 1.031 63 T CA -0.347 61.650 62.100 -0.173 0.000 0.925 63 T CB 0.199 68.889 68.868 -0.298 0.000 1.036 63 T HN -0.228 nan 8.240 nan 0.000 0.544 64 T N 2.162 116.665 114.554 -0.086 0.000 2.794 64 T HA 0.455 4.814 4.350 0.015 0.000 0.280 64 T C 1.079 175.756 174.700 -0.039 0.000 0.987 64 T CA -0.469 61.598 62.100 -0.055 0.000 0.993 64 T CB 1.687 70.526 68.868 -0.048 0.000 0.939 64 T HN 0.338 nan 8.240 nan 0.000 0.449 65 S N 0.938 116.621 115.700 -0.029 0.000 2.511 65 S HA 0.077 4.556 4.470 0.015 0.000 0.214 65 S C 0.454 175.043 174.600 -0.017 0.000 0.997 65 S CA -0.344 57.843 58.200 -0.021 0.000 0.908 65 S CB 0.079 63.268 63.200 -0.018 0.000 0.803 65 S HN 0.685 nan 8.310 nan 0.000 0.504 66 D N 2.542 122.932 120.400 -0.017 0.000 2.336 66 D HA 0.148 4.797 4.640 0.015 0.000 0.249 66 D C 1.347 177.640 176.300 -0.013 0.000 1.213 66 D CA -0.417 53.574 54.000 -0.014 0.000 0.870 66 D CB 0.849 41.642 40.800 -0.013 0.000 1.076 66 D HN 0.464 nan 8.370 nan 0.000 0.483 67 I N 1.470 122.034 120.570 -0.010 0.000 2.614 67 I HA -0.162 4.017 4.170 0.015 0.000 0.258 67 I C 1.595 177.707 176.117 -0.008 0.000 1.189 67 I CA 0.531 61.826 61.300 -0.009 0.000 1.462 67 I CB -0.063 37.932 38.000 -0.007 0.000 1.092 67 I HN 0.280 nan 8.210 nan 0.000 0.442 68 L N 0.908 122.126 121.223 -0.008 0.000 2.072 68 L HA -0.058 4.291 4.340 0.015 0.000 0.205 68 L C 2.649 179.514 176.870 -0.008 0.000 1.079 68 L CA 1.376 56.211 54.840 -0.007 0.000 0.752 68 L CB -0.591 41.464 42.059 -0.006 0.000 0.906 68 L HN 0.173 nan 8.230 nan 0.000 0.436 69 K N 0.396 120.790 120.400 -0.010 0.000 2.057 69 K HA -0.073 4.256 4.320 0.015 0.000 0.206 69 K C 2.296 178.888 176.600 -0.013 0.000 1.050 69 K CA 1.184 57.464 56.287 -0.012 0.000 0.935 69 K CB -0.270 32.222 32.500 -0.014 0.000 0.715 69 K HN 0.235 nan 8.250 nan 0.000 0.439 70 A N 1.897 124.708 122.820 -0.015 0.000 1.917 70 A HA -0.298 4.031 4.320 0.015 0.000 0.219 70 A C 1.895 179.473 177.584 -0.010 0.000 1.182 70 A CA 2.287 54.316 52.037 -0.015 0.000 0.633 70 A CB -0.752 18.239 19.000 -0.015 0.000 0.819 70 A HN 0.395 nan 8.150 nan 0.000 0.448 71 D N -0.610 119.786 120.400 -0.008 0.000 2.123 71 D HA -0.133 4.516 4.640 0.015 0.000 0.196 71 D C 1.751 178.048 176.300 -0.004 0.000 0.992 71 D CA 1.678 55.675 54.000 -0.005 0.000 0.833 71 D CB -0.117 40.681 40.800 -0.004 0.000 0.954 71 D HN 0.169 nan 8.370 nan 0.000 0.455 72 V N 0.487 120.398 119.914 -0.006 0.000 2.343 72 V HA -0.210 3.919 4.120 0.015 0.000 0.247 72 V C 2.517 178.608 176.094 -0.004 0.000 1.051 72 V CA 1.465 63.762 62.300 -0.005 0.000 1.036 72 V CB -0.470 31.350 31.823 -0.006 0.000 0.654 72 V HN 0.319 nan 8.190 nan 0.000 0.451 73 I N -0.463 120.103 120.570 -0.006 0.000 2.252 73 I HA -0.226 3.953 4.170 0.015 0.000 0.245 73 I C 2.735 178.851 176.117 -0.001 0.000 1.102 73 I CA 1.564 62.861 61.300 -0.005 0.000 1.385 73 I CB -0.462 37.532 38.000 -0.011 0.000 1.064 73 I HN 0.165 nan 8.210 nan 0.000 0.414 74 R N 1.074 121.573 120.500 -0.002 0.000 2.081 74 R HA -0.161 4.188 4.340 0.015 0.000 0.235 74 R C 2.301 178.604 176.300 0.005 0.000 1.131 74 R CA 1.271 57.372 56.100 0.002 0.000 0.960 74 R CB 0.051 30.351 30.300 0.000 0.000 0.856 74 R HN 0.150 nan 8.270 nan 0.000 0.436 75 K N -0.458 119.944 120.400 0.003 0.000 2.097 75 K HA -0.061 4.268 4.320 0.015 0.000 0.205 75 K C 1.995 178.599 176.600 0.007 0.000 1.050 75 K CA 1.653 57.943 56.287 0.005 0.000 0.938 75 K CB -0.370 32.132 32.500 0.003 0.000 0.718 75 K HN 0.231 nan 8.250 nan 0.000 0.442 76 T N 2.302 116.859 114.554 0.004 0.000 2.777 76 T HA -0.128 4.231 4.350 0.015 0.000 0.266 76 T C 1.842 176.548 174.700 0.011 0.000 1.040 76 T CA 0.863 62.964 62.100 0.003 0.000 1.141 76 T CB -0.237 68.630 68.868 -0.001 0.000 0.868 76 T HN 0.038 nan 8.240 nan 0.000 0.444 77 L N 1.528 122.759 121.223 0.013 0.000 2.017 77 L HA -0.044 4.305 4.340 0.015 0.000 0.208 77 L C 2.477 179.363 176.870 0.026 0.000 1.073 77 L CA 1.940 56.792 54.840 0.020 0.000 0.745 77 L CB -0.717 41.352 42.059 0.017 0.000 0.894 77 L HN 0.308 nan 8.230 nan 0.000 0.432 78 E N -0.443 119.770 120.200 0.022 0.000 2.058 78 E HA -0.258 4.101 4.350 0.015 0.000 0.194 78 E C 2.245 178.866 176.600 0.036 0.000 0.997 78 E CA 1.892 58.307 56.400 0.025 0.000 0.801 78 E CB -0.274 29.437 29.700 0.018 0.000 0.746 78 E HN 0.625 nan 8.360 nan 0.000 0.450 79 I N 0.405 120.996 120.570 0.034 0.000 2.226 79 I HA -0.260 3.919 4.170 0.015 0.000 0.245 79 I C 2.361 178.526 176.117 0.080 0.000 1.100 79 I CA 0.731 62.058 61.300 0.045 0.000 1.374 79 I CB -0.093 37.921 38.000 0.022 0.000 1.057 79 I HN 0.078 nan 8.210 nan 0.000 0.413 80 V N 0.804 120.758 119.914 0.067 0.000 2.358 80 V HA -0.261 3.868 4.120 0.015 0.000 0.246 80 V C 2.365 178.545 176.094 0.142 0.000 1.047 80 V CA 1.621 63.986 62.300 0.108 0.000 1.035 80 V CB -0.521 31.341 31.823 0.065 0.000 0.658 80 V HN 0.355 nan 8.190 nan 0.000 0.452 81 L N -0.488 120.786 121.223 0.084 0.000 2.042 81 L HA -0.207 4.142 4.340 0.015 0.000 0.210 81 L C 2.804 179.708 176.870 0.057 0.000 1.076 81 L CA 1.823 56.699 54.840 0.061 0.000 0.749 81 L CB -0.573 41.510 42.059 0.039 0.000 0.893 81 L HN 0.249 nan 8.230 nan 0.000 0.432 82 R N -1.285 119.256 120.500 0.067 0.000 2.073 82 R HA -0.189 4.160 4.340 0.015 0.000 0.229 82 R C 2.326 178.666 176.300 0.066 0.000 1.120 82 R CA 1.570 57.702 56.100 0.054 0.000 0.967 82 R CB -0.593 29.738 30.300 0.051 0.000 0.862 82 R HN 0.295 nan 8.270 nan 0.000 0.436 83 Y N 1.876 122.177 120.300 0.002 0.000 2.165 83 Y HA -0.233 4.326 4.550 0.014 0.000 0.286 83 Y C 2.148 178.049 175.900 0.002 0.000 1.155 83 Y CA 1.925 60.026 58.100 0.002 0.000 1.164 83 Y CB -0.423 38.038 38.460 0.002 0.000 0.978 83 Y HN -0.104 nan 8.280 nan 0.000 0.513 84 T N 0.945 115.468 114.554 -0.052 0.000 2.674 84 T HA -0.205 4.154 4.350 0.015 0.000 0.265 84 T C 2.145 176.749 174.700 -0.160 0.000 1.039 84 T CA 1.746 63.766 62.100 -0.134 0.000 1.150 84 T CB -0.905 67.979 68.868 0.027 0.000 0.864 84 T HN 0.520 nan 8.240 nan 0.000 0.427 85 A N 1.520 124.291 122.820 -0.082 0.000 1.908 85 A HA -0.058 4.271 4.320 0.015 0.000 0.218 85 A C 1.163 178.691 177.584 -0.093 0.000 1.181 85 A CA 1.369 53.366 52.037 -0.067 0.000 0.627 85 A CB -0.638 18.344 19.000 -0.030 0.000 0.818 85 A HN 0.496 nan 8.150 nan 0.000 0.445 86 D N 0.000 120.332 120.400 -0.114 0.000 0.000 86 D HA 0.000 4.649 4.640 0.015 0.000 0.000 86 D CA 0.000 53.934 54.000 -0.110 0.000 0.000 86 D CB 0.000 40.759 40.800 -0.069 0.000 0.000 86 D HN 0.000 nan 8.370 nan 0.000 0.000