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 1u4r_1_A DATA FIRST_RESID 4 DATA SEQUENCE SSDTTPccFA YIARPLPRAH IKEYFYTSGK cSNPAVVFVT XXNAQVcANP DATA SEQUENCE EKKWVREYIN SLEM 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.595 174.600 -0.008 0.000 1.055 4 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 4 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 5 S N 1.141 116.837 115.700 -0.006 0.000 2.572 5 S HA 0.347 4.811 4.470 -0.009 0.000 0.228 5 S C -0.584 174.015 174.600 -0.001 0.000 0.963 5 S CA -0.260 57.938 58.200 -0.002 0.000 0.939 5 S CB -0.812 62.388 63.200 -0.001 0.000 0.804 5 S HN 0.471 nan 8.310 nan 0.000 0.480 6 D N 2.395 122.792 120.400 -0.005 0.000 2.312 6 D HA 0.223 4.858 4.640 -0.009 0.000 0.248 6 D C 0.498 176.798 176.300 0.000 0.000 1.086 6 D CA 0.157 54.154 54.000 -0.004 0.000 0.948 6 D CB 1.331 42.124 40.800 -0.011 0.000 1.162 6 D HN 0.375 nan 8.370 nan 0.000 0.446 7 T N -1.317 113.241 114.554 0.007 0.000 2.937 7 T HA 0.196 4.540 4.350 -0.009 0.000 0.316 7 T C 0.172 174.879 174.700 0.011 0.000 1.079 7 T CA -0.327 61.783 62.100 0.017 0.000 1.131 7 T CB 0.219 69.102 68.868 0.026 0.000 1.000 7 T HN 0.152 nan 8.240 nan 0.000 0.549 8 T N 4.625 119.192 114.554 0.022 0.000 2.792 8 T HA 0.510 4.854 4.350 -0.009 0.000 0.280 8 T C -2.314 172.410 174.700 0.041 0.000 0.990 8 T CA -1.003 61.108 62.100 0.017 0.000 0.960 8 T CB 1.288 70.166 68.868 0.017 0.000 0.939 8 T HN 0.673 nan 8.240 nan 0.000 0.439 9 P HA 0.426 nan 4.420 nan 0.000 0.276 9 P C -0.891 176.450 177.300 0.068 0.000 1.243 9 P CA -0.283 62.870 63.100 0.088 0.000 0.768 9 P CB 0.266 32.058 31.700 0.154 0.000 0.856 10 c N 2.936 121.534 118.600 -0.003 0.000 2.848 10 c HA 0.574 5.139 4.570 -0.009 0.000 0.317 10 c C 0.202 174.096 174.090 -0.327 0.000 1.260 10 c CA -0.253 55.976 56.329 -0.168 0.000 1.656 10 c CB 1.944 44.303 42.510 -0.251 0.000 2.174 10 c HN 0.626 nan 8.230 nan 0.000 0.479 11 c N 0.958 119.257 118.600 -0.501 0.000 2.411 11 c HA 0.643 5.207 4.570 -0.009 0.000 0.330 11 c C 0.044 173.618 174.090 -0.861 0.000 1.224 11 c CA -0.286 55.754 56.329 -0.482 0.000 1.770 11 c CB 0.025 42.392 42.510 -0.239 0.000 2.297 11 c HN 0.902 nan 8.230 nan 0.000 0.507 12 F N 1.181 121.044 119.950 -0.145 0.000 2.772 12 F HA 0.542 5.091 4.527 0.037 0.000 0.316 12 F C 0.802 176.452 175.800 -0.249 0.000 1.114 12 F CA 0.119 58.016 58.000 -0.172 0.000 1.191 12 F CB 0.014 38.959 39.000 -0.091 0.000 1.065 12 F HN 0.719 nan 8.300 nan 0.000 0.534 13 A N -0.819 121.840 122.820 -0.268 0.000 2.599 13 A HA 0.721 5.035 4.320 -0.009 0.000 0.294 13 A C -2.173 175.204 177.584 -0.344 0.000 1.055 13 A CA -0.559 51.306 52.037 -0.287 0.000 0.683 13 A CB 0.861 19.824 19.000 -0.062 0.000 1.278 13 A HN 0.007 nan 8.150 nan 0.000 0.412 14 Y N 0.347 120.668 120.300 0.034 0.000 2.446 14 Y HA 0.613 5.163 4.550 0.001 0.000 0.345 14 Y C 0.386 176.332 175.900 0.077 0.000 0.984 14 Y CA -1.241 56.881 58.100 0.038 0.000 1.058 14 Y CB 1.352 39.825 38.460 0.022 0.000 1.220 14 Y HN 0.678 nan 8.280 nan 0.000 0.455 15 I N 2.000 122.734 120.570 0.273 0.000 2.872 15 I HA 0.055 4.220 4.170 -0.009 0.000 0.291 15 I C 1.192 177.436 176.117 0.213 0.000 1.216 15 I CA 0.681 62.103 61.300 0.204 0.000 1.424 15 I CB 0.907 39.033 38.000 0.211 0.000 1.351 15 I HN 0.860 nan 8.210 nan 0.000 0.592 16 A N 6.912 129.805 122.820 0.122 0.000 2.178 16 A HA 0.228 4.543 4.320 -0.009 0.000 0.211 16 A C 0.869 178.482 177.584 0.049 0.000 1.157 16 A CA 0.606 52.703 52.037 0.100 0.000 0.780 16 A CB -0.139 18.896 19.000 0.057 0.000 0.828 16 A HN 0.576 nan 8.150 nan 0.000 0.476 17 R N -1.357 119.116 120.500 -0.044 0.000 2.774 17 R HA 0.439 4.774 4.340 -0.009 0.000 0.272 17 R C -3.327 172.590 176.300 -0.638 0.000 1.000 17 R CA -2.424 53.526 56.100 -0.251 0.000 0.906 17 R CB 0.110 30.287 30.300 -0.205 0.000 1.227 17 R HN -0.118 nan 8.270 nan 0.000 0.468 18 P HA 0.072 nan 4.420 nan 0.000 0.265 18 P C -0.198 176.580 177.300 -0.870 0.000 1.187 18 P CA 0.164 62.149 63.100 -1.858 0.000 0.766 18 P CB 0.423 31.324 31.700 -1.331 0.000 0.820 19 L N 4.821 125.628 121.223 -0.693 0.000 2.418 19 L HA 0.312 4.647 4.340 -0.009 0.000 0.265 19 L C -1.676 175.112 176.870 -0.137 0.000 1.143 19 L CA -2.137 52.550 54.840 -0.256 0.000 0.809 19 L CB 0.028 42.029 42.059 -0.097 0.000 1.124 19 L HN 0.253 nan 8.230 nan 0.000 0.456 20 P HA 0.022 nan 4.420 nan 0.000 0.264 20 P C 0.054 177.344 177.300 -0.016 0.000 1.229 20 P CA -0.223 62.813 63.100 -0.106 0.000 0.780 20 P CB 0.935 32.492 31.700 -0.238 0.000 0.808 21 R N 5.810 126.270 120.500 -0.066 0.000 2.113 21 R HA -0.221 4.114 4.340 -0.009 0.000 0.244 21 R C 2.122 178.351 176.300 -0.118 0.000 1.142 21 R CA 2.469 58.422 56.100 -0.244 0.000 0.953 21 R CB -1.621 28.436 30.300 -0.406 0.000 0.860 21 R HN 0.506 nan 8.270 nan 0.000 0.438 22 A N -0.263 122.545 122.820 -0.019 0.000 2.131 22 A HA -0.175 4.140 4.320 -0.009 0.000 0.220 22 A C 1.719 179.290 177.584 -0.021 0.000 1.158 22 A CA 1.677 53.699 52.037 -0.025 0.000 0.665 22 A CB -0.813 18.166 19.000 -0.033 0.000 0.795 22 A HN 0.613 nan 8.150 nan 0.000 0.460 23 H N -1.152 117.888 119.070 -0.050 0.000 2.512 23 H HA 0.113 4.664 4.556 -0.009 0.000 0.279 23 H C 0.016 175.347 175.328 0.006 0.000 0.999 23 H CA -0.071 55.968 56.048 -0.015 0.000 1.283 23 H CB 0.129 29.887 29.762 -0.007 0.000 1.421 23 H HN 0.289 nan 8.280 nan 0.000 0.554 24 I N 2.350 122.981 120.570 0.101 0.000 2.533 24 I HA -0.084 4.081 4.170 -0.009 0.000 0.284 24 I C 1.333 177.510 176.117 0.099 0.000 1.109 24 I CA 0.699 62.057 61.300 0.097 0.000 1.412 24 I CB 1.352 39.355 38.000 0.005 0.000 1.396 24 I HN 0.209 nan 8.210 nan 0.000 0.543 25 K N 5.024 125.513 120.400 0.147 0.000 2.273 25 K HA 0.246 4.560 4.320 -0.009 0.000 0.206 25 K C 0.686 177.389 176.600 0.171 0.000 1.072 25 K CA 1.015 57.378 56.287 0.127 0.000 0.953 25 K CB 0.671 33.238 32.500 0.110 0.000 1.043 25 K HN 0.756 nan 8.250 nan 0.000 0.477 26 E N -0.575 119.763 120.200 0.230 0.000 2.442 26 E HA 0.472 4.817 4.350 -0.009 0.000 0.271 26 E C -1.577 175.243 176.600 0.368 0.000 1.002 26 E CA -0.529 56.028 56.400 0.261 0.000 0.864 26 E CB 0.824 30.618 29.700 0.156 0.000 1.573 26 E HN 0.328 nan 8.360 nan 0.000 0.456 27 Y N -1.605 118.788 120.300 0.155 0.000 2.670 27 Y HA 0.861 5.402 4.550 -0.015 0.000 0.334 27 Y C -1.130 174.802 175.900 0.054 0.000 1.185 27 Y CA -2.090 55.996 58.100 -0.024 0.000 1.053 27 Y CB 1.374 39.746 38.460 -0.147 0.000 1.298 27 Y HN 1.336 nan 8.280 nan 0.000 0.459 28 F N -1.029 118.756 119.950 -0.274 0.000 2.708 28 F HA 0.615 5.113 4.527 -0.049 0.000 0.309 28 F C -2.569 173.118 175.800 -0.188 0.000 1.120 28 F CA -1.952 55.871 58.000 -0.295 0.000 0.978 28 F CB 0.620 39.503 39.000 -0.195 0.000 1.283 28 F HN 0.515 nan 8.300 nan 0.000 0.439 29 Y N 1.795 122.209 120.300 0.190 0.000 2.336 29 Y HA 0.441 4.987 4.550 -0.007 0.000 0.335 29 Y C 1.090 177.127 175.900 0.228 0.000 1.046 29 Y CA -0.084 58.081 58.100 0.107 0.000 1.198 29 Y CB 1.338 39.841 38.460 0.073 0.000 1.182 29 Y HN 0.840 nan 8.280 nan 0.000 0.502 30 T N -0.164 114.537 114.554 0.244 0.000 2.932 30 T HA 0.052 4.397 4.350 -0.009 0.000 0.312 30 T C 0.593 175.392 174.700 0.166 0.000 1.071 30 T CA -0.798 61.449 62.100 0.245 0.000 1.128 30 T CB 0.897 69.829 68.868 0.106 0.000 0.984 30 T HN 0.673 nan 8.240 nan 0.000 0.549 31 S N 1.319 117.087 115.700 0.113 0.000 2.553 31 S HA 0.157 4.622 4.470 -0.009 0.000 0.293 31 S C 1.769 176.399 174.600 0.050 0.000 1.296 31 S CA -0.011 58.226 58.200 0.062 0.000 1.046 31 S CB -0.282 62.937 63.200 0.032 0.000 0.810 31 S HN 1.023 nan 8.310 nan 0.000 0.505 32 G N 3.533 112.355 108.800 0.036 0.000 2.471 32 G HA2 -0.121 3.834 3.960 -0.009 0.000 0.219 32 G HA3 -0.121 3.834 3.960 -0.009 0.000 0.219 32 G C 1.296 176.209 174.900 0.022 0.000 1.125 32 G CA 0.409 45.525 45.100 0.026 0.000 0.775 32 G HN 0.822 nan 8.290 nan 0.000 0.548 33 K N -0.438 119.975 120.400 0.021 0.000 2.209 33 K HA -0.012 4.302 4.320 -0.009 0.000 0.204 33 K C 0.964 177.580 176.600 0.027 0.000 1.048 33 K CA 0.051 56.352 56.287 0.023 0.000 0.940 33 K CB -0.250 32.263 32.500 0.022 0.000 0.729 33 K HN 0.268 nan 8.250 nan 0.000 0.451 34 c N 1.335 119.947 118.600 0.019 0.000 2.689 34 c HA -0.007 4.558 4.570 -0.009 0.000 0.409 34 c C 2.288 176.383 174.090 0.008 0.000 1.293 34 c CA -0.310 56.019 56.329 -0.001 0.000 2.136 34 c CB 0.971 43.450 42.510 -0.052 0.000 2.719 34 c HN 0.520 nan 8.230 nan 0.000 0.644 35 S N 1.328 117.040 115.700 0.020 0.000 2.436 35 S HA -0.048 4.417 4.470 -0.009 0.000 0.228 35 S C 0.291 174.904 174.600 0.022 0.000 1.014 35 S CA 0.599 58.829 58.200 0.050 0.000 0.950 35 S CB -0.461 62.814 63.200 0.125 0.000 0.784 35 S HN 0.849 nan 8.310 nan 0.000 0.504 36 N N 2.789 121.462 118.700 -0.045 0.000 2.399 36 N HA 0.449 5.183 4.740 -0.009 0.000 0.295 36 N C -3.036 172.481 175.510 0.012 0.000 1.048 36 N CA -1.806 51.229 53.050 -0.025 0.000 0.886 36 N CB 1.741 40.151 38.487 -0.129 0.000 1.185 36 N HN 0.250 nan 8.380 nan 0.000 0.487 37 P HA 0.375 nan 4.420 nan 0.000 0.284 37 P C -1.468 175.903 177.300 0.118 0.000 1.253 37 P CA -0.273 62.878 63.100 0.085 0.000 0.800 37 P CB 1.549 33.292 31.700 0.072 0.000 0.961 38 A N 2.093 124.956 122.820 0.072 0.000 2.601 38 A HA 0.562 4.876 4.320 -0.009 0.000 0.291 38 A C -1.552 175.903 177.584 -0.215 0.000 1.075 38 A CA -0.543 51.490 52.037 -0.006 0.000 0.671 38 A CB 1.197 20.255 19.000 0.096 0.000 1.277 38 A HN 0.260 nan 8.150 nan 0.000 0.417 39 V N 0.763 120.421 119.914 -0.427 0.000 2.459 39 V HA 0.559 4.673 4.120 -0.009 0.000 0.295 39 V C -0.538 175.132 176.094 -0.705 0.000 1.029 39 V CA -0.544 61.303 62.300 -0.755 0.000 0.874 39 V CB 1.647 32.876 31.823 -0.990 0.000 0.985 39 V HN 0.717 nan 8.190 nan 0.000 0.438 40 V N 5.594 124.960 119.914 -0.913 0.000 2.334 40 V HA 0.435 4.550 4.120 -0.009 0.000 0.281 40 V C -0.437 175.229 176.094 -0.713 0.000 1.016 40 V CA -0.470 61.328 62.300 -0.837 0.000 0.832 40 V CB 1.111 32.198 31.823 -1.226 0.000 0.999 40 V HN 0.629 nan 8.190 nan 0.000 0.439 41 F N 4.187 124.034 119.950 -0.171 0.000 2.412 41 F HA 0.455 4.980 4.527 -0.003 0.000 0.348 41 F C 0.420 176.233 175.800 0.022 0.000 1.102 41 F CA -0.120 57.877 58.000 -0.005 0.000 1.196 41 F CB 1.302 40.369 39.000 0.111 0.000 1.144 41 F HN 0.167 nan 8.300 nan 0.000 0.541 42 V N 2.272 122.358 119.914 0.287 0.000 2.581 42 V HA 0.621 4.736 4.120 -0.009 0.000 0.303 42 V C 0.048 176.271 176.094 0.215 0.000 1.041 42 V CA -0.722 61.714 62.300 0.226 0.000 0.907 42 V CB 1.828 33.790 31.823 0.231 0.000 0.994 42 V HN 0.902 nan 8.190 nan 0.000 0.442 47 A N 0.652 123.535 122.820 0.106 0.000 2.295 47 A HA 0.687 5.001 4.320 -0.009 0.000 0.318 47 A C -0.570 177.086 177.584 0.120 0.000 1.134 47 A CA -0.151 51.947 52.037 0.101 0.000 0.827 47 A CB 0.508 19.562 19.000 0.090 0.000 1.136 47 A HN 0.552 nan 8.150 nan 0.000 0.493 48 Q N 1.185 121.053 119.800 0.114 0.000 2.400 48 Q HA 0.474 4.808 4.340 -0.009 0.000 0.255 48 Q C -1.265 174.785 176.000 0.083 0.000 1.008 48 Q CA -0.500 55.370 55.803 0.112 0.000 0.841 48 Q CB 1.827 30.651 28.738 0.143 0.000 1.220 48 Q HN 0.442 nan 8.270 nan 0.000 0.474 49 V N 2.403 122.374 119.914 0.095 0.000 2.398 49 V HA 0.219 4.334 4.120 -0.009 0.000 0.286 49 V C 0.160 176.299 176.094 0.076 0.000 1.026 49 V CA -0.832 61.534 62.300 0.110 0.000 0.868 49 V CB 1.464 33.390 31.823 0.172 0.000 0.982 49 V HN 0.891 nan 8.190 nan 0.000 0.443 50 c N 4.630 123.267 118.600 0.061 0.000 2.637 50 c HA 0.738 5.303 4.570 -0.009 0.000 0.418 50 c C 0.807 174.993 174.090 0.161 0.000 1.319 50 c CA -0.046 56.311 56.329 0.047 0.000 1.949 50 c CB -0.326 42.206 42.510 0.036 0.000 2.639 50 c HN 1.061 nan 8.230 nan 0.000 0.594 51 A N 3.055 125.937 122.820 0.105 0.000 2.587 51 A HA 0.639 4.953 4.320 -0.009 0.000 0.293 51 A C -0.751 176.665 177.584 -0.281 0.000 1.087 51 A CA -0.501 51.568 52.037 0.053 0.000 0.692 51 A CB 0.811 19.828 19.000 0.028 0.000 1.291 51 A HN 0.761 nan 8.150 nan 0.000 0.407 52 N N 0.993 119.326 118.700 -0.611 0.000 2.430 52 N HA 0.288 5.023 4.740 -0.009 0.000 0.265 52 N C -2.024 173.088 175.510 -0.663 0.000 1.100 52 N CA -1.754 50.650 53.050 -1.077 0.000 0.961 52 N CB 1.297 39.221 38.487 -0.938 0.000 1.075 52 N HN 0.167 nan 8.380 nan 0.000 0.478 53 P HA -0.048 nan 4.420 nan 0.000 0.228 53 P C 0.442 177.582 177.300 -0.267 0.000 1.151 53 P CA 0.933 63.842 63.100 -0.319 0.000 0.770 53 P CB 0.464 32.098 31.700 -0.109 0.000 0.786 54 E N -0.819 119.199 120.200 -0.304 0.000 2.318 54 E HA 0.024 4.369 4.350 -0.009 0.000 0.193 54 E C 0.586 177.042 176.600 -0.240 0.000 0.998 54 E CA 0.602 56.870 56.400 -0.220 0.000 0.859 54 E CB -0.124 29.472 29.700 -0.173 0.000 0.812 54 E HN 0.270 nan 8.360 nan 0.000 0.492 55 K N 1.493 121.680 120.400 -0.356 0.000 2.319 55 K HA 0.069 4.384 4.320 -0.009 0.000 0.265 55 K C 1.229 177.611 176.600 -0.364 0.000 1.000 55 K CA 0.114 56.180 56.287 -0.368 0.000 0.943 55 K CB 0.734 32.887 32.500 -0.577 0.000 0.950 55 K HN -0.062 nan 8.250 nan 0.000 0.485 56 K N 1.337 121.620 120.400 -0.194 0.000 2.025 56 K HA -0.108 4.207 4.320 -0.009 0.000 0.207 56 K C 2.008 178.556 176.600 -0.087 0.000 1.049 56 K CA 1.671 57.901 56.287 -0.096 0.000 0.933 56 K CB -0.113 32.391 32.500 0.007 0.000 0.714 56 K HN 0.744 nan 8.250 nan 0.000 0.438 57 W N 0.813 122.034 121.300 -0.132 0.000 2.392 57 W HA -0.108 4.542 4.660 -0.016 0.000 0.279 57 W C 1.244 177.547 176.519 -0.359 0.000 1.225 57 W CA 0.435 57.631 57.345 -0.248 0.000 1.233 57 W CB -0.878 28.350 29.460 -0.388 0.000 1.122 57 W HN -0.202 nan 8.180 nan 0.000 0.561 58 V N 2.407 121.711 119.914 -1.016 0.000 2.283 58 V HA -0.271 3.844 4.120 -0.009 0.000 0.243 58 V C 2.816 178.756 176.094 -0.257 0.000 1.039 58 V CA 2.457 64.275 62.300 -0.803 0.000 1.016 58 V CB -0.862 30.367 31.823 -0.990 0.000 0.650 58 V HN 0.029 nan 8.190 nan 0.000 0.449 59 R N 0.518 120.869 120.500 -0.247 0.000 2.081 59 R HA -0.114 4.220 4.340 -0.009 0.000 0.235 59 R C 2.518 178.805 176.300 -0.023 0.000 1.131 59 R CA 1.819 57.848 56.100 -0.118 0.000 0.960 59 R CB -0.745 29.496 30.300 -0.098 0.000 0.856 59 R HN 0.676 nan 8.270 nan 0.000 0.436 60 E N 0.297 120.517 120.200 0.033 0.000 2.106 60 E HA -0.173 4.172 4.350 -0.009 0.000 0.192 60 E C 1.719 178.451 176.600 0.220 0.000 0.984 60 E CA 1.215 57.687 56.400 0.120 0.000 0.806 60 E CB -0.708 29.084 29.700 0.153 0.000 0.750 60 E HN 0.354 nan 8.360 nan 0.000 0.458 61 Y N 0.284 120.607 120.300 0.038 0.000 2.145 61 Y HA -0.026 4.518 4.550 -0.009 0.000 0.286 61 Y C 2.431 178.339 175.900 0.014 0.000 1.145 61 Y CA 0.882 59.003 58.100 0.035 0.000 1.148 61 Y CB -0.490 37.977 38.460 0.012 0.000 0.981 61 Y HN 0.198 nan 8.280 nan 0.000 0.507 62 I N -0.097 120.543 120.570 0.117 0.000 2.208 62 I HA -0.382 3.783 4.170 -0.009 0.000 0.245 62 I C 1.887 177.955 176.117 -0.082 0.000 1.097 62 I CA 1.720 62.887 61.300 -0.222 0.000 1.363 62 I CB -0.495 37.194 38.000 -0.518 0.000 1.051 62 I HN 0.311 nan 8.210 nan 0.000 0.413 63 N N -0.161 118.536 118.700 -0.006 0.000 2.084 63 N HA -0.207 4.528 4.740 -0.009 0.000 0.190 63 N C 2.018 177.551 175.510 0.039 0.000 1.030 63 N CA 1.453 54.518 53.050 0.025 0.000 0.849 63 N CB -0.123 38.382 38.487 0.030 0.000 1.012 63 N HN 0.175 nan 8.380 nan 0.000 0.423 64 S N 0.878 116.601 115.700 0.038 0.000 2.359 64 S HA -0.083 4.382 4.470 -0.009 0.000 0.224 64 S C 1.901 176.521 174.600 0.032 0.000 1.035 64 S CA 0.941 59.152 58.200 0.020 0.000 1.018 64 S CB -0.334 62.855 63.200 -0.019 0.000 0.876 64 S HN 0.204 nan 8.310 nan 0.000 0.448 65 L N 1.181 122.438 121.223 0.056 0.000 2.012 65 L HA -0.103 4.232 4.340 -0.009 0.000 0.210 65 L C 2.923 179.871 176.870 0.131 0.000 1.073 65 L CA 1.472 56.377 54.840 0.110 0.000 0.748 65 L CB -0.621 41.560 42.059 0.203 0.000 0.891 65 L HN 0.284 nan 8.230 nan 0.000 0.431 66 E N -0.013 120.272 120.200 0.142 0.000 2.085 66 E HA -0.124 4.221 4.350 -0.009 0.000 0.194 66 E C 1.242 177.895 176.600 0.088 0.000 0.994 66 E CA 1.012 57.496 56.400 0.140 0.000 0.801 66 E CB -0.150 29.633 29.700 0.138 0.000 0.743 66 E HN 0.458 nan 8.360 nan 0.000 0.453 67 M N 0.000 119.639 119.600 0.065 0.000 2.572 67 M HA 0.000 4.475 4.480 -0.009 0.000 0.227 67 M CA 0.000 55.327 55.300 0.045 0.000 0.988 67 M CB 0.000 32.620 32.600 0.034 0.000 1.302 67 M HN 0.000 nan 8.290 nan 0.000 0.411