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 2o6k_1_A DATA FIRST_RESID 4 DATA SEQUENCE YSFYQFVXTV RGRHDDKGRL AEEIFDDLAF PKHDDDFNIL SDYIETHGDF DATA SEQUENCE TLPXSVFDDL YEEYTEWLKF LE 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 Y HA 0.000 nan 4.550 nan 0.000 0.000 4 Y C 0.000 176.183 175.900 0.472 0.000 0.000 4 Y CA 0.000 58.342 58.100 0.403 0.000 0.000 4 Y CB 0.000 38.819 38.460 0.598 0.000 0.000 5 S N 1.444 117.466 115.700 0.537 0.000 2.645 5 S HA 0.346 4.816 4.470 -0.000 0.000 0.266 5 S C 0.797 175.549 174.600 0.253 0.000 1.258 5 S CA -0.446 58.014 58.200 0.434 0.000 0.990 5 S CB 0.691 64.107 63.200 0.360 0.000 0.967 5 S HN 0.637 nan 8.310 nan 0.000 0.556 6 F N 1.031 120.882 119.950 -0.164 0.000 2.126 6 F HA -0.099 4.428 4.527 -0.001 0.000 0.299 6 F C 2.058 177.799 175.800 -0.097 0.000 1.096 6 F CA 1.623 59.263 58.000 -0.599 0.000 1.255 6 F CB -0.815 38.045 39.000 -0.234 0.000 0.997 6 F HN 0.793 nan 8.300 nan 0.000 0.479 7 Y N 1.331 121.605 120.300 -0.043 0.000 2.128 7 Y HA -0.286 4.263 4.550 -0.001 0.000 0.284 7 Y C 2.562 178.325 175.900 -0.228 0.000 1.154 7 Y CA 2.397 60.397 58.100 -0.167 0.000 1.149 7 Y CB -0.738 37.749 38.460 0.044 0.000 0.976 7 Y HN 0.230 nan 8.280 nan 0.000 0.505 8 Q N -1.129 118.684 119.800 0.022 0.000 2.061 8 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 8 Q C 2.202 178.043 176.000 -0.264 0.000 0.984 8 Q CA 1.930 57.719 55.803 -0.023 0.000 0.846 8 Q CB -0.644 28.262 28.738 0.279 0.000 0.902 8 Q HN 0.594 nan 8.270 nan 0.000 0.421 9 F N 1.725 121.415 119.950 -0.433 0.000 2.091 9 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 9 F C 1.100 176.422 175.800 -0.798 0.000 1.103 9 F CA 0.715 58.234 58.000 -0.801 0.000 1.228 9 F CB -0.471 38.092 39.000 -0.730 0.000 0.984 9 F HN -0.231 nan 8.300 nan 0.000 0.477 13 V N 1.619 121.093 119.914 -0.732 0.000 2.951 13 V HA 0.271 4.391 4.120 -0.000 0.000 0.255 13 V C 1.388 177.210 176.094 -0.454 0.000 1.088 13 V CA 0.447 62.375 62.300 -0.620 0.000 1.109 13 V CB -0.712 30.666 31.823 -0.742 0.000 0.724 13 V HN 0.435 nan 8.190 nan 0.000 0.471 14 R N 0.580 120.808 120.500 -0.453 0.000 2.583 14 R HA 0.281 4.621 4.340 -0.000 0.000 0.274 14 R C 1.437 177.538 176.300 -0.333 0.000 0.998 14 R CA 1.064 56.936 56.100 -0.380 0.000 1.081 14 R CB -0.123 29.925 30.300 -0.420 0.000 0.940 14 R HN 0.478 nan 8.270 nan 0.000 0.413 15 G N 1.962 110.581 108.800 -0.302 0.000 2.254 15 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.225 15 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.225 15 G C 0.293 174.910 174.900 -0.472 0.000 1.003 15 G CA 0.030 44.935 45.100 -0.325 0.000 0.622 15 G HN 0.607 nan 8.290 nan 0.000 0.507 16 R N 0.922 121.192 120.500 -0.384 0.000 2.585 16 R HA 0.261 4.600 4.340 -0.000 0.000 0.275 16 R C 0.062 176.164 176.300 -0.330 0.000 1.018 16 R CA 0.218 56.099 56.100 -0.365 0.000 1.072 16 R CB -0.097 30.058 30.300 -0.243 0.000 0.953 16 R HN 0.568 nan 8.270 nan 0.000 0.419 17 H N 2.757 121.784 119.070 -0.071 0.000 2.794 17 H HA 0.106 4.661 4.556 -0.001 0.000 0.256 17 H C -0.605 174.697 175.328 -0.043 0.000 1.637 17 H CA -0.232 55.784 56.048 -0.054 0.000 1.222 17 H CB -0.135 29.600 29.762 -0.045 0.000 1.545 17 H HN 0.619 nan 8.280 nan 0.000 0.518 18 D N -2.265 118.149 120.400 0.023 0.000 2.921 18 D HA 0.011 4.650 4.640 -0.000 0.000 0.329 18 D C 0.496 176.792 176.300 -0.007 0.000 1.293 18 D CA -0.688 53.320 54.000 0.013 0.000 0.964 18 D CB 0.232 41.035 40.800 0.006 0.000 1.435 18 D HN -0.165 nan 8.370 nan 0.000 0.548 19 D N -0.330 120.071 120.400 0.001 0.000 2.144 19 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 19 D C 1.581 177.871 176.300 -0.017 0.000 0.984 19 D CA 1.253 55.255 54.000 0.004 0.000 0.834 19 D CB 0.085 40.898 40.800 0.022 0.000 0.955 19 D HN 0.355 nan 8.370 nan 0.000 0.465 20 K N -0.038 120.344 120.400 -0.030 0.000 2.057 20 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 20 K C 2.161 178.687 176.600 -0.123 0.000 1.050 20 K CA 1.173 57.424 56.287 -0.059 0.000 0.935 20 K CB -0.266 32.200 32.500 -0.057 0.000 0.715 20 K HN 0.107 nan 8.250 nan 0.000 0.439 21 G N 1.110 109.833 108.800 -0.129 0.000 2.408 21 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.217 21 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.217 21 G C 1.470 176.290 174.900 -0.133 0.000 1.150 21 G CA 0.409 45.406 45.100 -0.172 0.000 0.776 21 G HN 0.197 nan 8.290 nan 0.000 0.542 22 R N -0.777 119.678 120.500 -0.075 0.000 2.075 22 R HA 0.033 4.373 4.340 -0.000 0.000 0.232 22 R C 2.421 178.694 176.300 -0.045 0.000 1.126 22 R CA 1.004 57.080 56.100 -0.039 0.000 0.963 22 R CB -0.438 29.860 30.300 -0.002 0.000 0.858 22 R HN 0.364 nan 8.270 nan 0.000 0.435 23 L N 0.742 121.924 121.223 -0.069 0.000 2.093 23 L HA -0.024 4.315 4.340 -0.000 0.000 0.208 23 L C 2.142 178.898 176.870 -0.189 0.000 1.085 23 L CA 1.724 56.493 54.840 -0.119 0.000 0.755 23 L CB -0.640 41.350 42.059 -0.115 0.000 0.904 23 L HN 0.103 nan 8.230 nan 0.000 0.435 24 A N -0.670 122.025 122.820 -0.208 0.000 1.908 24 A HA -0.256 4.063 4.320 -0.000 0.000 0.218 24 A C 2.269 179.729 177.584 -0.206 0.000 1.181 24 A CA 1.802 53.662 52.037 -0.296 0.000 0.627 24 A CB -0.692 18.093 19.000 -0.357 0.000 0.818 24 A HN 0.512 nan 8.150 nan 0.000 0.445 25 E N 0.191 120.317 120.200 -0.124 0.000 2.106 25 E HA -0.146 4.203 4.350 -0.000 0.000 0.192 25 E C 1.923 178.587 176.600 0.106 0.000 0.984 25 E CA 1.605 57.995 56.400 -0.017 0.000 0.806 25 E CB -0.223 29.463 29.700 -0.024 0.000 0.750 25 E HN 0.733 nan 8.360 nan 0.000 0.458 26 E N -0.176 120.076 120.200 0.087 0.000 2.106 26 E HA -0.129 4.220 4.350 -0.000 0.000 0.192 26 E C 2.209 178.982 176.600 0.289 0.000 0.984 26 E CA 0.998 57.535 56.400 0.228 0.000 0.806 26 E CB -0.134 29.783 29.700 0.361 0.000 0.750 26 E HN 0.355 nan 8.360 nan 0.000 0.458 27 I N 0.772 121.374 120.570 0.053 0.000 2.208 27 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 27 I C 2.347 178.490 176.117 0.042 0.000 1.097 27 I CA 0.976 62.221 61.300 -0.090 0.000 1.363 27 I CB -0.234 37.424 38.000 -0.571 0.000 1.051 27 I HN 0.077 nan 8.210 nan 0.000 0.413 28 F N 2.134 122.016 119.950 -0.114 0.000 2.126 28 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 28 F C 2.042 177.884 175.800 0.071 0.000 1.096 28 F CA 1.829 59.807 58.000 -0.037 0.000 1.255 28 F CB -0.320 38.602 39.000 -0.130 0.000 0.997 28 F HN 0.083 nan 8.300 nan 0.000 0.479 29 D N -0.106 120.307 120.400 0.020 0.000 2.312 29 D HA -0.101 4.539 4.640 -0.000 0.000 0.211 29 D C 0.297 176.581 176.300 -0.027 0.000 0.964 29 D CA 0.738 54.702 54.000 -0.061 0.000 0.877 29 D CB -0.628 40.223 40.800 0.086 0.000 0.924 29 D HN 0.289 nan 8.370 nan 0.000 0.515 30 D N 0.799 121.251 120.400 0.086 0.000 2.383 30 D HA 0.013 4.653 4.640 -0.000 0.000 0.245 30 D C 1.406 177.760 176.300 0.089 0.000 1.263 30 D CA -0.109 53.981 54.000 0.150 0.000 0.936 30 D CB 0.244 41.266 40.800 0.370 0.000 1.053 30 D HN 0.050 nan 8.370 nan 0.000 0.507 31 L N 2.415 123.646 121.223 0.012 0.000 2.450 31 L HA -0.084 4.256 4.340 -0.000 0.000 0.224 31 L C 1.857 178.721 176.870 -0.010 0.000 1.149 31 L CA 0.819 55.640 54.840 -0.032 0.000 0.816 31 L CB -0.297 41.736 42.059 -0.042 0.000 0.932 31 L HN 0.388 nan 8.230 nan 0.000 0.449 32 A N -0.988 121.870 122.820 0.063 0.000 2.303 32 A HA 0.107 4.426 4.320 -0.000 0.000 0.217 32 A C 0.649 178.202 177.584 -0.053 0.000 1.205 32 A CA -0.498 51.569 52.037 0.050 0.000 0.875 32 A CB -0.068 19.015 19.000 0.139 0.000 0.910 32 A HN 0.201 nan 8.150 nan 0.000 0.501 33 F N 2.536 122.376 119.950 -0.184 0.000 2.572 33 F HA 0.276 4.802 4.527 -0.001 0.000 0.370 33 F C -1.848 173.602 175.800 -0.583 0.000 1.103 33 F CA -1.750 55.969 58.000 -0.469 0.000 1.286 33 F CB 0.776 39.719 39.000 -0.095 0.000 1.105 33 F HN 0.050 nan 8.300 nan 0.000 0.583 34 P HA 0.081 nan 4.420 nan 0.000 0.275 34 P C -0.725 176.390 177.300 -0.309 0.000 1.276 34 P CA -0.021 62.715 63.100 -0.606 0.000 0.782 34 P CB 0.861 32.161 31.700 -0.665 0.000 0.851 35 K N 1.668 121.823 120.400 -0.408 0.000 2.400 35 K HA 0.015 4.335 4.320 -0.000 0.000 0.194 35 K C 0.796 177.143 176.600 -0.422 0.000 1.033 35 K CA 0.532 56.450 56.287 -0.614 0.000 1.021 35 K CB 0.223 32.150 32.500 -0.954 0.000 0.808 35 K HN 0.583 nan 8.250 nan 0.000 0.505 36 H N -0.324 118.768 119.070 0.036 0.000 3.058 36 H HA 0.192 4.747 4.556 -0.001 0.000 0.266 36 H C -0.390 175.013 175.328 0.126 0.000 1.135 36 H CA -0.208 55.897 56.048 0.095 0.000 1.174 36 H CB 0.766 30.559 29.762 0.051 0.000 1.581 36 H HN 0.064 nan 8.280 nan 0.000 0.553 37 D N 1.449 121.964 120.400 0.191 0.000 2.225 37 D HA 0.063 4.702 4.640 -0.000 0.000 0.249 37 D C 0.499 176.972 176.300 0.288 0.000 1.052 37 D CA 0.082 54.194 54.000 0.187 0.000 0.909 37 D CB 2.022 42.869 40.800 0.079 0.000 1.186 37 D HN 0.394 nan 8.370 nan 0.000 0.431 38 D N -1.188 119.401 120.400 0.314 0.000 2.486 38 D HA -0.017 4.622 4.640 -0.000 0.000 0.243 38 D C -0.036 176.566 176.300 0.504 0.000 1.146 38 D CA -0.298 53.980 54.000 0.463 0.000 0.821 38 D CB 0.042 41.133 40.800 0.485 0.000 1.201 38 D HN 0.249 nan 8.370 nan 0.000 0.525 39 D N -0.526 120.069 120.400 0.325 0.000 2.308 39 D HA 0.129 4.769 4.640 -0.000 0.000 0.251 39 D C 0.644 177.062 176.300 0.196 0.000 1.127 39 D CA -0.539 53.627 54.000 0.276 0.000 0.876 39 D CB 0.622 41.523 40.800 0.169 0.000 1.176 39 D HN -0.048 nan 8.370 nan 0.000 0.446 40 F N 4.285 124.217 119.950 -0.030 0.000 2.075 40 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 40 F C 1.741 177.452 175.800 -0.148 0.000 1.113 40 F CA 1.448 59.213 58.000 -0.392 0.000 1.218 40 F CB -0.203 38.439 39.000 -0.597 0.000 0.984 40 F HN 0.439 nan 8.300 nan 0.000 0.472 41 N N 1.099 119.780 118.700 -0.030 0.000 2.069 41 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 41 N C 1.994 177.418 175.510 -0.143 0.000 1.031 41 N CA 1.884 54.875 53.050 -0.099 0.000 0.852 41 N CB -0.370 38.148 38.487 0.053 0.000 1.018 41 N HN 0.286 nan 8.380 nan 0.000 0.423 42 I N 1.731 122.259 120.570 -0.069 0.000 2.118 42 I HA -0.245 3.924 4.170 -0.000 0.000 0.241 42 I C 2.444 178.490 176.117 -0.119 0.000 1.070 42 I CA 1.013 62.276 61.300 -0.061 0.000 1.327 42 I CB -1.341 36.650 38.000 -0.015 0.000 1.034 42 I HN 0.108 nan 8.210 nan 0.000 0.405 43 L N 0.785 121.916 121.223 -0.155 0.000 2.017 43 L HA -0.227 4.112 4.340 -0.000 0.000 0.208 43 L C 2.862 179.533 176.870 -0.333 0.000 1.073 43 L CA 1.887 56.606 54.840 -0.202 0.000 0.745 43 L CB -0.704 41.308 42.059 -0.077 0.000 0.894 43 L HN 0.359 nan 8.230 nan 0.000 0.432 44 S N -1.175 114.244 115.700 -0.469 0.000 2.368 44 S HA -0.265 4.204 4.470 -0.000 0.000 0.225 44 S C 1.819 176.253 174.600 -0.277 0.000 1.030 44 S CA 1.282 59.183 58.200 -0.499 0.000 0.999 44 S CB -0.540 62.273 63.200 -0.645 0.000 0.844 44 S HN 0.480 nan 8.310 nan 0.000 0.459 45 D N 0.542 120.827 120.400 -0.192 0.000 2.133 45 D HA -0.244 4.395 4.640 -0.000 0.000 0.192 45 D C 1.795 178.057 176.300 -0.063 0.000 1.001 45 D CA 1.783 55.725 54.000 -0.097 0.000 0.844 45 D CB -0.449 40.318 40.800 -0.056 0.000 0.944 45 D HN 0.591 nan 8.370 nan 0.000 0.447 46 Y N 1.151 121.340 120.300 -0.186 0.000 2.145 46 Y HA -0.169 4.380 4.550 -0.001 0.000 0.286 46 Y C 2.447 178.291 175.900 -0.094 0.000 1.145 46 Y CA 1.665 59.666 58.100 -0.164 0.000 1.148 46 Y CB -0.446 37.809 38.460 -0.342 0.000 0.981 46 Y HN -0.034 nan 8.280 nan 0.000 0.507 47 I N 0.179 120.684 120.570 -0.108 0.000 2.286 47 I HA -0.267 3.902 4.170 -0.000 0.000 0.248 47 I C 2.308 178.343 176.117 -0.137 0.000 1.115 47 I CA 1.364 62.611 61.300 -0.087 0.000 1.392 47 I CB -0.396 37.478 38.000 -0.209 0.000 1.065 47 I HN 0.296 nan 8.210 nan 0.000 0.418 48 E N 0.457 120.569 120.200 -0.147 0.000 2.051 48 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 48 E C 2.316 178.830 176.600 -0.143 0.000 0.991 48 E CA 2.236 58.569 56.400 -0.112 0.000 0.799 48 E CB -0.366 29.281 29.700 -0.088 0.000 0.748 48 E HN 0.604 nan 8.360 nan 0.000 0.449 49 T N -2.516 111.934 114.554 -0.174 0.000 2.976 49 T HA -0.016 4.333 4.350 -0.000 0.000 0.257 49 T C 1.502 175.946 174.700 -0.428 0.000 1.051 49 T CA 0.887 62.844 62.100 -0.239 0.000 1.141 49 T CB -0.196 68.571 68.868 -0.167 0.000 0.881 49 T HN 0.116 nan 8.240 nan 0.000 0.461 50 H N 0.786 119.558 119.070 -0.497 0.000 2.885 50 H HA 0.493 5.048 4.556 -0.001 0.000 0.260 50 H C 1.431 176.429 175.328 -0.550 0.000 0.985 50 H CA -0.244 55.448 56.048 -0.593 0.000 1.210 50 H CB 0.038 29.206 29.762 -0.990 0.000 1.466 50 H HN 0.507 nan 8.280 nan 0.000 0.493 51 G N 0.542 109.113 108.800 -0.382 0.000 2.340 51 G HA2 0.134 4.094 3.960 -0.000 0.000 0.245 51 G HA3 0.134 4.094 3.960 -0.000 0.000 0.245 51 G C -0.498 174.159 174.900 -0.405 0.000 1.294 51 G CA 0.009 44.915 45.100 -0.323 0.000 0.896 51 G HN 0.287 nan 8.290 nan 0.000 0.522 52 D N 1.658 121.595 120.400 -0.773 0.000 2.861 52 D HA 0.308 4.948 4.640 -0.000 0.000 0.357 52 D C -0.707 175.308 176.300 -0.474 0.000 1.250 52 D CA -0.498 53.214 54.000 -0.479 0.000 0.802 52 D CB -0.200 40.398 40.800 -0.337 0.000 1.141 52 D HN 0.098 nan 8.370 nan 0.000 0.489 53 F N -0.486 119.490 119.950 0.044 0.000 2.507 53 F HA 0.292 4.819 4.527 -0.000 0.000 0.327 53 F C 2.103 177.931 175.800 0.046 0.000 1.068 53 F CA -0.883 57.153 58.000 0.059 0.000 0.965 53 F CB 1.670 40.721 39.000 0.085 0.000 1.192 53 F HN -0.065 nan 8.300 nan 0.000 0.476 54 T N -1.394 113.309 114.554 0.249 0.000 3.067 54 T HA 0.266 4.616 4.350 -0.000 0.000 0.257 54 T C 0.433 175.212 174.700 0.132 0.000 1.105 54 T CA 0.387 62.572 62.100 0.143 0.000 1.104 54 T CB -0.373 68.559 68.868 0.106 0.000 0.925 54 T HN 0.261 nan 8.240 nan 0.000 0.498 55 L N 1.793 123.112 121.223 0.160 0.000 2.379 55 L HA 0.540 4.880 4.340 -0.000 0.000 0.269 55 L C -1.889 175.060 176.870 0.133 0.000 1.084 55 L CA -2.349 52.563 54.840 0.119 0.000 0.802 55 L CB 0.245 42.359 42.059 0.091 0.000 1.175 55 L HN -0.036 nan 8.230 nan 0.000 0.448 59 V N 2.549 122.552 119.914 0.148 0.000 2.343 59 V HA -0.010 4.110 4.120 -0.000 0.000 0.247 59 V C 2.127 178.333 176.094 0.186 0.000 1.051 59 V CA 2.399 64.779 62.300 0.134 0.000 1.036 59 V CB -1.083 30.804 31.823 0.106 0.000 0.654 59 V HN 0.572 nan 8.190 nan 0.000 0.451 60 F N 1.941 121.958 119.950 0.111 0.000 2.095 60 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 60 F C 2.181 178.120 175.800 0.231 0.000 1.104 60 F CA 2.162 60.261 58.000 0.165 0.000 1.232 60 F CB -0.608 38.467 39.000 0.125 0.000 0.987 60 F HN 0.217 nan 8.300 nan 0.000 0.475 61 D N 0.601 120.988 120.400 -0.020 0.000 2.116 61 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 61 D C 1.895 178.186 176.300 -0.015 0.000 0.998 61 D CA 1.813 55.778 54.000 -0.058 0.000 0.836 61 D CB -0.687 40.183 40.800 0.115 0.000 0.951 61 D HN 0.363 nan 8.370 nan 0.000 0.449 62 D N 0.048 120.476 120.400 0.046 0.000 2.117 62 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 62 D C 2.137 178.497 176.300 0.100 0.000 0.987 62 D CA 0.250 54.290 54.000 0.066 0.000 0.829 62 D CB -0.377 40.464 40.800 0.068 0.000 0.961 62 D HN 0.095 nan 8.370 nan 0.000 0.460 63 L N -0.145 121.156 121.223 0.131 0.000 2.046 63 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 63 L C 2.174 179.282 176.870 0.397 0.000 1.077 63 L CA 1.544 56.546 54.840 0.271 0.000 0.747 63 L CB -0.930 41.330 42.059 0.335 0.000 0.896 63 L HN 0.066 nan 8.230 nan 0.000 0.432 64 Y N 0.343 120.672 120.300 0.049 0.000 2.181 64 Y HA -0.274 4.276 4.550 -0.001 0.000 0.288 64 Y C 2.656 178.611 175.900 0.091 0.000 1.146 64 Y CA 2.084 60.197 58.100 0.021 0.000 1.164 64 Y CB -0.065 38.157 38.460 -0.397 0.000 0.982 64 Y HN 0.441 nan 8.280 nan 0.000 0.515 65 E N 0.188 120.483 120.200 0.159 0.000 2.058 65 E HA -0.316 4.034 4.350 -0.000 0.000 0.194 65 E C 2.226 178.824 176.600 -0.003 0.000 0.997 65 E CA 1.717 58.156 56.400 0.065 0.000 0.801 65 E CB -0.298 29.432 29.700 0.050 0.000 0.746 65 E HN 0.666 nan 8.360 nan 0.000 0.450 66 E N -0.756 119.468 120.200 0.039 0.000 2.077 66 E HA -0.256 4.093 4.350 -0.000 0.000 0.193 66 E C 1.972 178.453 176.600 -0.198 0.000 0.989 66 E CA 1.176 57.588 56.400 0.019 0.000 0.800 66 E CB -0.334 29.465 29.700 0.166 0.000 0.746 66 E HN 0.405 nan 8.360 nan 0.000 0.452 67 Y N 1.867 121.813 120.300 -0.590 0.000 2.069 67 Y HA -0.322 4.228 4.550 -0.000 0.000 0.278 67 Y C 2.574 178.210 175.900 -0.440 0.000 1.175 67 Y CA 2.662 60.145 58.100 -1.028 0.000 1.134 67 Y CB -1.103 36.987 38.460 -0.618 0.000 0.965 67 Y HN 0.227 nan 8.280 nan 0.000 0.498 68 T N -2.235 112.004 114.554 -0.524 0.000 2.777 68 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 68 T C 1.759 176.325 174.700 -0.224 0.000 1.040 68 T CA 1.596 63.429 62.100 -0.445 0.000 1.141 68 T CB -0.631 68.076 68.868 -0.268 0.000 0.868 68 T HN 0.556 nan 8.240 nan 0.000 0.444 69 E N -0.064 120.062 120.200 -0.122 0.000 2.085 69 E HA -0.155 4.194 4.350 -0.000 0.000 0.194 69 E C 1.759 178.376 176.600 0.028 0.000 0.994 69 E CA 1.427 57.808 56.400 -0.031 0.000 0.801 69 E CB -0.331 29.363 29.700 -0.010 0.000 0.743 69 E HN 0.735 nan 8.360 nan 0.000 0.453 70 W N 1.454 122.628 121.300 -0.211 0.000 2.358 70 W HA -0.168 4.492 4.660 -0.000 0.000 0.303 70 W C 1.807 178.289 176.519 -0.061 0.000 1.208 70 W CA 1.292 58.556 57.345 -0.134 0.000 1.274 70 W CB -0.319 28.973 29.460 -0.279 0.000 1.138 70 W HN -0.024 nan 8.180 nan 0.000 0.515 71 L N 0.568 121.726 121.223 -0.108 0.000 2.017 71 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 71 L C 2.495 179.259 176.870 -0.177 0.000 1.073 71 L CA 1.801 56.506 54.840 -0.225 0.000 0.745 71 L CB -0.872 41.030 42.059 -0.263 0.000 0.894 71 L HN -0.108 nan 8.230 nan 0.000 0.432 72 K N -0.924 119.411 120.400 -0.108 0.000 2.211 72 K HA -0.209 4.110 4.320 -0.000 0.000 0.204 72 K C 1.941 178.519 176.600 -0.036 0.000 1.047 72 K CA 1.348 57.597 56.287 -0.063 0.000 0.935 72 K CB -0.152 32.331 32.500 -0.027 0.000 0.728 72 K HN 0.123 nan 8.250 nan 0.000 0.452 73 F N 1.606 121.444 119.950 -0.185 0.000 2.219 73 F HA 0.050 4.577 4.527 -0.000 0.000 0.294 73 F C 0.831 176.500 175.800 -0.217 0.000 1.086 73 F CA 0.331 58.227 58.000 -0.173 0.000 1.330 73 F CB 0.073 38.983 39.000 -0.150 0.000 1.047 73 F HN -0.199 nan 8.300 nan 0.000 0.495 74 L N 0.874 121.963 121.223 -0.224 0.000 2.456 74 L HA 0.040 4.380 4.340 -0.000 0.000 0.266 74 L C 0.677 177.422 176.870 -0.208 0.000 1.258 74 L CA 0.136 54.818 54.840 -0.264 0.000 0.823 74 L CB -0.491 41.367 42.059 -0.336 0.000 1.100 74 L HN 0.420 nan 8.230 nan 0.000 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