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 3iwu_1_D DATA FIRST_RESID 6 DATA SEQUENCE LSPLSTHVLN AAQGVPGANM TIVLHRLDPV SSAWNILTTG ITNDDGRCPG DATA SEQUENCE LITKENFIAG VYKMRFETGK YWDALGETCF YPYVEIVFTI TNTSQHYHVP DATA SEQUENCE LLLSRFSYST TRGS 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.878 176.870 0.013 0.000 1.165 6 L CA 0.000 54.844 54.840 0.007 0.000 0.813 6 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 7 S N 4.295 119.999 115.700 0.007 0.000 2.549 7 S HA 0.249 4.718 4.470 -0.001 0.000 0.286 7 S C -1.306 173.270 174.600 -0.040 0.000 1.314 7 S CA -0.579 57.598 58.200 -0.039 0.000 1.062 7 S CB 0.856 64.027 63.200 -0.048 0.000 0.865 7 S HN 0.506 nan 8.310 nan 0.000 0.498 8 P HA 0.134 nan 4.420 nan 0.000 0.236 8 P C -0.179 176.633 177.300 -0.813 0.000 1.177 8 P CA 0.119 62.984 63.100 -0.392 0.000 0.773 8 P CB 0.086 31.473 31.700 -0.523 0.000 0.878 9 L N 0.791 121.611 121.223 -0.673 0.000 2.287 9 L HA 0.421 4.760 4.340 -0.001 0.000 0.287 9 L C 0.057 176.806 176.870 -0.202 0.000 1.022 9 L CA -0.593 53.956 54.840 -0.486 0.000 0.814 9 L CB 1.210 43.028 42.059 -0.403 0.000 1.217 9 L HN -0.110 nan 8.230 nan 0.000 0.420 10 S N 2.378 118.036 115.700 -0.071 0.000 2.751 10 S HA 0.927 5.396 4.470 -0.001 0.000 0.310 10 S C -0.287 174.320 174.600 0.012 0.000 1.128 10 S CA -0.594 57.680 58.200 0.123 0.000 0.931 10 S CB 2.045 65.478 63.200 0.389 0.000 1.177 10 S HN 0.701 nan 8.310 nan 0.000 0.530 11 T N -0.828 113.743 114.554 0.028 0.000 2.762 11 T HA 0.529 4.878 4.350 -0.001 0.000 0.301 11 T C -2.262 172.514 174.700 0.126 0.000 1.299 11 T CA -0.522 61.529 62.100 -0.081 0.000 1.005 11 T CB 1.441 70.347 68.868 0.062 0.000 1.377 11 T HN 0.922 nan 8.240 nan 0.000 0.504 12 H N 0.658 119.712 119.070 -0.027 0.000 3.155 12 H HA 0.519 5.074 4.556 -0.001 0.000 0.328 12 H C -2.097 173.230 175.328 -0.002 0.000 1.059 12 H CA -0.533 55.548 56.048 0.055 0.000 1.378 12 H CB 1.306 31.168 29.762 0.167 0.000 1.998 12 H HN 0.454 nan 8.280 nan 0.000 0.480 13 V N 6.733 126.515 119.914 -0.221 0.000 2.398 13 V HA 0.339 4.458 4.120 -0.001 0.000 0.286 13 V C 0.007 175.816 176.094 -0.474 0.000 1.026 13 V CA -0.626 61.479 62.300 -0.324 0.000 0.868 13 V CB 1.627 33.320 31.823 -0.217 0.000 0.982 13 V HN 0.533 nan 8.190 nan 0.000 0.443 14 L N 4.457 125.433 121.223 -0.412 0.000 2.356 14 L HA 0.554 4.893 4.340 -0.001 0.000 0.277 14 L C -0.145 176.636 176.870 -0.149 0.000 0.996 14 L CA -0.506 54.157 54.840 -0.295 0.000 0.822 14 L CB 1.773 43.676 42.059 -0.259 0.000 1.256 14 L HN 0.645 nan 8.230 nan 0.000 0.413 15 N N 3.466 122.120 118.700 -0.076 0.000 2.401 15 N HA 0.164 4.904 4.740 -0.001 0.000 0.255 15 N C 0.383 175.956 175.510 0.105 0.000 1.110 15 N CA 0.218 53.294 53.050 0.043 0.000 0.949 15 N CB 1.892 40.425 38.487 0.077 0.000 1.110 15 N HN 0.760 nan 8.380 nan 0.000 0.490 16 A N 3.474 126.381 122.820 0.145 0.000 2.169 16 A HA 0.177 4.496 4.320 -0.001 0.000 0.212 16 A C 1.870 179.545 177.584 0.152 0.000 1.153 16 A CA 0.931 53.041 52.037 0.121 0.000 0.756 16 A CB -0.143 18.919 19.000 0.103 0.000 0.813 16 A HN 0.700 nan 8.150 nan 0.000 0.471 17 A N -0.737 122.223 122.820 0.233 0.000 1.970 17 A HA -0.044 4.276 4.320 -0.001 0.000 0.216 17 A C 1.914 179.607 177.584 0.182 0.000 1.170 17 A CA 1.420 53.591 52.037 0.223 0.000 0.645 17 A CB -0.166 19.028 19.000 0.323 0.000 0.816 17 A HN 0.559 nan 8.150 nan 0.000 0.447 18 Q N -2.164 117.745 119.800 0.181 0.000 2.214 18 Q HA 0.299 4.638 4.340 -0.001 0.000 0.229 18 Q C 0.799 176.854 176.000 0.092 0.000 0.835 18 Q CA 0.263 56.145 55.803 0.131 0.000 0.953 18 Q CB 0.779 29.596 28.738 0.133 0.000 1.131 18 Q HN 0.769 nan 8.270 nan 0.000 0.501 19 G N 1.652 110.505 108.800 0.087 0.000 2.249 19 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.273 19 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.273 19 G C 0.078 175.012 174.900 0.057 0.000 1.036 19 G CA 0.568 45.706 45.100 0.064 0.000 0.824 19 G HN 0.405 nan 8.290 nan 0.000 0.504 20 V N -3.968 115.980 119.914 0.057 0.000 2.914 20 V HA 0.926 5.046 4.120 -0.001 0.000 0.314 20 V C -2.347 173.768 176.094 0.035 0.000 1.084 20 V CA -3.074 59.256 62.300 0.051 0.000 0.963 20 V CB 2.219 34.072 31.823 0.051 0.000 1.025 20 V HN 0.013 nan 8.190 nan 0.000 0.432 21 P HA 0.189 nan 4.420 nan 0.000 0.264 21 P C 0.439 177.742 177.300 0.005 0.000 1.183 21 P CA 0.642 63.761 63.100 0.031 0.000 0.763 21 P CB 0.328 32.086 31.700 0.097 0.000 0.807 22 G N 2.737 111.479 108.800 -0.096 0.000 2.716 22 G HA2 0.388 4.347 3.960 -0.001 0.000 0.296 22 G HA3 0.388 4.347 3.960 -0.001 0.000 0.296 22 G C 0.251 175.126 174.900 -0.041 0.000 0.811 22 G CA -0.113 44.877 45.100 -0.184 0.000 1.758 22 G HN 0.655 nan 8.290 nan 0.000 0.512 23 A N 2.832 125.717 122.820 0.109 0.000 2.340 23 A HA 0.568 4.887 4.320 -0.001 0.000 0.268 23 A C 1.193 178.860 177.584 0.139 0.000 1.100 23 A CA -0.268 51.826 52.037 0.095 0.000 0.803 23 A CB 0.125 19.168 19.000 0.071 0.000 1.043 23 A HN 0.945 nan 8.150 nan 0.000 0.488 24 N N -0.738 118.012 118.700 0.083 0.000 2.776 24 N HA -0.140 4.599 4.740 -0.001 0.000 0.249 24 N C -0.299 175.281 175.510 0.117 0.000 1.111 24 N CA 0.765 53.862 53.050 0.079 0.000 0.711 24 N CB -0.831 37.690 38.487 0.057 0.000 1.065 24 N HN 0.815 nan 8.380 nan 0.000 0.556 25 M N 1.409 121.064 119.600 0.092 0.000 2.209 25 M HA 0.179 4.658 4.480 -0.001 0.000 0.355 25 M C -0.056 176.256 176.300 0.021 0.000 1.171 25 M CA -0.093 55.248 55.300 0.068 0.000 1.069 25 M CB 1.021 33.583 32.600 -0.063 0.000 1.622 25 M HN -0.022 nan 8.290 nan 0.000 0.459 26 T N 6.215 120.782 114.554 0.021 0.000 2.870 26 T HA 0.400 4.749 4.350 -0.001 0.000 0.300 26 T C -0.190 174.458 174.700 -0.086 0.000 0.989 26 T CA 0.136 62.221 62.100 -0.024 0.000 1.139 26 T CB -0.059 68.802 68.868 -0.012 0.000 0.920 26 T HN 0.515 nan 8.240 nan 0.000 0.537 27 I N 3.121 123.595 120.570 -0.160 0.000 2.498 27 I HA 0.436 4.605 4.170 -0.001 0.000 0.290 27 I C -0.677 175.287 176.117 -0.256 0.000 1.032 27 I CA -1.063 60.045 61.300 -0.320 0.000 1.073 27 I CB 2.130 39.886 38.000 -0.406 0.000 1.251 27 I HN 0.272 nan 8.210 nan 0.000 0.426 28 V N 6.541 126.292 119.914 -0.272 0.000 2.448 28 V HA 0.418 4.538 4.120 -0.001 0.000 0.295 28 V C -0.496 175.382 176.094 -0.360 0.000 1.025 28 V CA -0.674 61.455 62.300 -0.284 0.000 0.859 28 V CB 2.047 33.728 31.823 -0.236 0.000 0.988 28 V HN 0.426 nan 8.190 nan 0.000 0.431 29 L N 5.225 126.229 121.223 -0.364 0.000 2.317 29 L HA 0.749 5.089 4.340 -0.001 0.000 0.281 29 L C -0.652 176.013 176.870 -0.340 0.000 1.024 29 L CA 0.322 55.029 54.840 -0.221 0.000 0.810 29 L CB 1.261 43.293 42.059 -0.045 0.000 1.240 29 L HN 0.751 nan 8.230 nan 0.000 0.427 30 H N 3.078 122.186 119.070 0.064 0.000 2.797 30 H HA 0.704 5.259 4.556 -0.001 0.000 0.372 30 H C -0.968 174.453 175.328 0.155 0.000 1.168 30 H CA -0.864 55.259 56.048 0.124 0.000 1.163 30 H CB 1.572 31.427 29.762 0.154 0.000 1.778 30 H HN 0.517 nan 8.280 nan 0.000 0.551 31 R N 1.592 122.211 120.500 0.198 0.000 2.621 31 R HA 0.347 4.687 4.340 -0.001 0.000 0.292 31 R C -1.226 174.981 176.300 -0.154 0.000 0.969 31 R CA -1.228 54.784 56.100 -0.147 0.000 0.887 31 R CB 1.556 31.608 30.300 -0.414 0.000 1.180 31 R HN 0.525 nan 8.270 nan 0.000 0.450 32 L N 3.446 124.356 121.223 -0.523 0.000 2.462 32 L HA 0.070 4.410 4.340 -0.001 0.000 0.272 32 L C -0.359 176.207 176.870 -0.506 0.000 1.166 32 L CA 0.575 54.871 54.840 -0.907 0.000 0.880 32 L CB 0.585 41.948 42.059 -1.161 0.000 1.142 32 L HN 0.591 nan 8.230 nan 0.000 0.473 33 D N 6.117 126.267 120.400 -0.417 0.000 2.371 33 D HA 0.159 4.798 4.640 -0.001 0.000 0.256 33 D C -1.738 174.400 176.300 -0.269 0.000 1.193 33 D CA -1.082 52.754 54.000 -0.274 0.000 0.881 33 D CB 1.227 41.909 40.800 -0.197 0.000 1.143 33 D HN 0.430 nan 8.370 nan 0.000 0.473 34 P HA -0.115 nan 4.420 nan 0.000 0.225 34 P C 0.897 178.110 177.300 -0.145 0.000 1.148 34 P CA 0.415 63.406 63.100 -0.181 0.000 0.779 34 P CB 0.269 31.883 31.700 -0.143 0.000 0.780 35 V N -0.815 119.020 119.914 -0.131 0.000 2.278 35 V HA -0.058 4.061 4.120 -0.001 0.000 0.238 35 V C 1.406 177.436 176.094 -0.106 0.000 1.039 35 V CA 1.693 63.932 62.300 -0.102 0.000 1.017 35 V CB -1.276 30.498 31.823 -0.082 0.000 0.657 35 V HN 0.157 nan 8.190 nan 0.000 0.462 36 S N -0.211 115.419 115.700 -0.116 0.000 2.693 36 S HA 0.276 4.745 4.470 -0.001 0.000 0.276 36 S C 0.304 174.804 174.600 -0.166 0.000 1.192 36 S CA -0.288 57.843 58.200 -0.115 0.000 0.994 36 S CB 1.402 64.546 63.200 -0.094 0.000 1.012 36 S HN 0.261 nan 8.310 nan 0.000 0.550 37 S N 0.953 116.557 115.700 -0.159 0.000 2.849 37 S HA 0.477 4.946 4.470 -0.001 0.000 0.244 37 S C 0.454 174.877 174.600 -0.295 0.000 1.297 37 S CA -0.472 57.586 58.200 -0.236 0.000 1.241 37 S CB -1.023 62.078 63.200 -0.166 0.000 0.958 37 S HN 0.904 nan 8.310 nan 0.000 0.489 38 A N 0.964 123.617 122.820 -0.278 0.000 2.302 38 A HA 0.626 4.945 4.320 -0.001 0.000 0.285 38 A C -0.797 176.566 177.584 -0.368 0.000 1.105 38 A CA -0.613 51.295 52.037 -0.214 0.000 0.816 38 A CB 0.386 19.327 19.000 -0.098 0.000 1.067 38 A HN 0.672 nan 8.150 nan 0.000 0.489 39 W N 2.109 123.366 121.300 -0.071 0.000 2.291 39 W HA 0.319 4.978 4.660 -0.002 0.000 0.312 39 W C -0.212 176.313 176.519 0.011 0.000 1.061 39 W CA -0.472 56.834 57.345 -0.064 0.000 1.296 39 W CB 0.849 30.215 29.460 -0.157 0.000 1.223 39 W HN 0.575 nan 8.180 nan 0.000 0.421 40 N N 3.961 122.764 118.700 0.173 0.000 2.514 40 N HA 0.275 5.014 4.740 -0.001 0.000 0.277 40 N C -0.160 175.458 175.510 0.180 0.000 1.126 40 N CA -0.245 52.880 53.050 0.125 0.000 0.978 40 N CB 1.277 39.781 38.487 0.028 0.000 1.106 40 N HN 0.287 nan 8.380 nan 0.000 0.461 41 I N 2.538 123.177 120.570 0.116 0.000 2.471 41 I HA -0.043 4.126 4.170 -0.001 0.000 0.286 41 I C 1.028 177.125 176.117 -0.033 0.000 1.079 41 I CA -0.379 60.911 61.300 -0.017 0.000 1.398 41 I CB 0.789 38.762 38.000 -0.045 0.000 1.403 41 I HN 0.280 nan 8.210 nan 0.000 0.530 42 L N 4.102 125.287 121.223 -0.063 0.000 2.316 42 L HA 0.198 4.538 4.340 -0.001 0.000 0.207 42 L C 0.847 177.698 176.870 -0.032 0.000 1.070 42 L CA 1.153 55.988 54.840 -0.009 0.000 0.820 42 L CB -0.096 41.996 42.059 0.055 0.000 0.992 42 L HN 0.747 nan 8.230 nan 0.000 0.466 43 T N -1.495 113.009 114.554 -0.083 0.000 3.289 43 T HA 0.361 4.710 4.350 -0.001 0.000 0.370 43 T C -0.962 173.664 174.700 -0.122 0.000 1.546 43 T CA -0.245 61.810 62.100 -0.075 0.000 1.144 43 T CB 0.936 69.776 68.868 -0.046 0.000 1.379 43 T HN 0.088 nan 8.240 nan 0.000 0.478 44 T N 1.734 116.228 114.554 -0.099 0.000 2.856 44 T HA 0.866 5.215 4.350 -0.001 0.000 0.283 44 T C 0.186 174.838 174.700 -0.081 0.000 1.008 44 T CA 0.100 62.134 62.100 -0.109 0.000 0.997 44 T CB 1.375 70.181 68.868 -0.102 0.000 0.992 44 T HN 1.088 nan 8.240 nan 0.000 0.454 45 G N 2.182 110.929 108.800 -0.088 0.000 2.642 45 G HA2 0.725 4.685 3.960 -0.001 0.000 0.293 45 G HA3 0.725 4.685 3.960 -0.001 0.000 0.293 45 G C -1.433 173.434 174.900 -0.056 0.000 1.341 45 G CA -0.982 44.080 45.100 -0.065 0.000 0.916 45 G HN 0.902 nan 8.290 nan 0.000 0.474 46 I N 1.380 121.931 120.570 -0.032 0.000 2.466 46 I HA 0.265 4.435 4.170 -0.001 0.000 0.289 46 I C 0.630 176.745 176.117 -0.003 0.000 1.026 46 I CA -0.830 60.460 61.300 -0.016 0.000 1.078 46 I CB 2.285 40.282 38.000 -0.005 0.000 1.249 46 I HN 0.634 nan 8.210 nan 0.000 0.429 47 T N 1.880 116.437 114.554 0.006 0.000 2.940 47 T HA 0.107 4.456 4.350 -0.001 0.000 0.309 47 T C 0.241 174.959 174.700 0.030 0.000 1.056 47 T CA -0.703 61.411 62.100 0.023 0.000 1.137 47 T CB 0.398 69.283 68.868 0.028 0.000 0.976 47 T HN 0.674 nan 8.240 nan 0.000 0.547 48 N N 1.780 120.502 118.700 0.036 0.000 2.381 48 N HA 0.158 4.897 4.740 -0.001 0.000 0.289 48 N C 0.449 175.984 175.510 0.042 0.000 1.288 48 N CA -0.612 52.458 53.050 0.033 0.000 0.960 48 N CB -0.162 38.340 38.487 0.026 0.000 1.116 48 N HN 0.503 nan 8.380 nan 0.000 0.557 49 D N -1.482 118.940 120.400 0.036 0.000 2.218 49 D HA -0.128 4.511 4.640 -0.001 0.000 0.204 49 D C 0.351 176.683 176.300 0.053 0.000 0.976 49 D CA 1.235 55.258 54.000 0.039 0.000 0.853 49 D CB -0.337 40.479 40.800 0.027 0.000 0.939 49 D HN 0.709 nan 8.370 nan 0.000 0.481 50 D N -1.135 119.300 120.400 0.058 0.000 2.328 50 D HA 0.166 4.805 4.640 -0.001 0.000 0.226 50 D C 1.062 177.462 176.300 0.167 0.000 1.066 50 D CA 0.520 54.569 54.000 0.082 0.000 0.861 50 D CB -0.068 40.753 40.800 0.034 0.000 0.912 50 D HN 0.143 nan 8.370 nan 0.000 0.521 51 G N 1.014 109.897 108.800 0.138 0.000 2.198 51 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.260 51 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.260 51 G C 0.303 175.342 174.900 0.233 0.000 1.025 51 G CA 0.253 45.447 45.100 0.157 0.000 0.769 51 G HN 0.375 nan 8.290 nan 0.000 0.507 52 R N -1.617 118.978 120.500 0.159 0.000 2.856 52 R HA 0.736 5.076 4.340 -0.001 0.000 0.258 52 R C -0.456 175.887 176.300 0.072 0.000 1.066 52 R CA -0.284 55.894 56.100 0.130 0.000 1.045 52 R CB 1.835 32.182 30.300 0.078 0.000 1.178 52 R HN 0.395 nan 8.270 nan 0.000 0.499 53 C N 3.145 122.479 119.300 0.057 0.000 3.418 53 C HA 0.381 4.840 4.460 -0.001 0.000 0.238 53 C C -2.375 172.624 174.990 0.016 0.000 1.205 53 C CA -1.778 57.253 59.018 0.023 0.000 1.376 53 C CB -0.076 27.664 27.740 -0.001 0.000 1.826 53 C HN 0.608 nan 8.230 nan 0.000 0.513 54 P HA 0.324 nan 4.420 nan 0.000 0.272 54 P C 0.761 178.060 177.300 -0.002 0.000 1.230 54 P CA 1.317 64.424 63.100 0.011 0.000 0.788 54 P CB 0.616 32.321 31.700 0.008 0.000 0.949 55 G N 0.699 109.496 108.800 -0.005 0.000 2.176 55 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.252 55 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.252 55 G C 0.730 175.618 174.900 -0.020 0.000 1.024 55 G CA 0.266 45.359 45.100 -0.012 0.000 0.755 55 G HN 0.484 nan 8.290 nan 0.000 0.507 56 L N -1.187 120.018 121.223 -0.030 0.000 2.131 56 L HA 0.341 4.680 4.340 -0.001 0.000 0.210 56 L C 1.477 178.331 176.870 -0.026 0.000 1.092 56 L CA 1.341 56.159 54.840 -0.037 0.000 0.759 56 L CB 0.064 42.094 42.059 -0.048 0.000 0.903 56 L HN 0.537 nan 8.230 nan 0.000 0.435 57 I N -1.506 119.040 120.570 -0.040 0.000 2.785 57 I HA 0.079 4.249 4.170 -0.001 0.000 0.293 57 I C -0.284 175.821 176.117 -0.020 0.000 1.446 57 I CA -0.612 60.683 61.300 -0.009 0.000 1.028 57 I CB 2.297 40.307 38.000 0.016 0.000 1.349 57 I HN -0.094 nan 8.210 nan 0.000 0.438 58 T N 1.949 116.518 114.554 0.025 0.000 2.899 58 T HA 0.213 4.562 4.350 -0.001 0.000 0.295 58 T C 0.895 175.630 174.700 0.058 0.000 1.033 58 T CA -0.421 61.697 62.100 0.029 0.000 1.084 58 T CB 1.611 70.504 68.868 0.041 0.000 0.979 58 T HN 0.697 nan 8.240 nan 0.000 0.532 59 K N 0.884 121.315 120.400 0.053 0.000 2.160 59 K HA -0.187 4.132 4.320 -0.001 0.000 0.206 59 K C 2.078 178.769 176.600 0.151 0.000 1.047 59 K CA 1.941 58.292 56.287 0.107 0.000 0.930 59 K CB -0.417 32.132 32.500 0.082 0.000 0.720 59 K HN 0.843 nan 8.250 nan 0.000 0.450 60 E N -0.366 119.899 120.200 0.108 0.000 2.106 60 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 60 E C 1.266 177.935 176.600 0.115 0.000 0.984 60 E CA 1.299 57.756 56.400 0.096 0.000 0.806 60 E CB -0.121 29.618 29.700 0.065 0.000 0.750 60 E HN 0.431 nan 8.360 nan 0.000 0.458 61 N N -0.848 117.936 118.700 0.139 0.000 2.336 61 N HA -0.056 4.684 4.740 -0.001 0.000 0.189 61 N C -0.594 175.069 175.510 0.256 0.000 1.113 61 N CA -0.112 53.031 53.050 0.155 0.000 0.858 61 N CB 0.046 38.608 38.487 0.126 0.000 0.970 61 N HN 0.023 nan 8.380 nan 0.000 0.471 62 F N 3.144 123.143 119.950 0.082 0.000 2.605 62 F HA 0.303 4.830 4.527 -0.001 0.000 0.352 62 F C 0.150 176.018 175.800 0.112 0.000 1.236 62 F CA -1.580 56.472 58.000 0.087 0.000 1.267 62 F CB -0.657 38.353 39.000 0.017 0.000 1.632 62 F HN -0.006 nan 8.300 nan 0.000 0.639 63 I N 0.859 121.453 120.570 0.039 0.000 2.934 63 I HA 0.725 4.894 4.170 -0.001 0.000 0.315 63 I C 0.429 176.469 176.117 -0.128 0.000 0.997 63 I CA -1.203 60.064 61.300 -0.055 0.000 1.184 63 I CB 0.834 38.830 38.000 -0.006 0.000 1.400 63 I HN 0.334 nan 8.210 nan 0.000 0.549 64 A N 2.493 125.241 122.820 -0.120 0.000 2.483 64 A HA 0.630 4.949 4.320 -0.001 0.000 0.238 64 A C 0.491 178.032 177.584 -0.072 0.000 1.070 64 A CA 0.697 52.671 52.037 -0.106 0.000 0.770 64 A CB -0.570 18.388 19.000 -0.070 0.000 1.008 64 A HN 1.479 nan 8.150 nan 0.000 0.497 65 G N -0.898 107.873 108.800 -0.048 0.000 2.343 65 G HA2 0.447 4.406 3.960 -0.001 0.000 0.289 65 G HA3 0.447 4.406 3.960 -0.001 0.000 0.289 65 G C -1.272 173.556 174.900 -0.119 0.000 1.295 65 G CA -0.193 44.823 45.100 -0.140 0.000 0.869 65 G HN 1.260 nan 8.290 nan 0.000 0.522 66 V N 0.709 120.485 119.914 -0.230 0.000 2.432 66 V HA 0.602 4.722 4.120 -0.001 0.000 0.275 66 V C -0.642 175.289 176.094 -0.272 0.000 1.043 66 V CA -0.237 61.970 62.300 -0.155 0.000 0.925 66 V CB 0.555 32.313 31.823 -0.108 0.000 0.985 66 V HN 0.570 nan 8.190 nan 0.000 0.466 67 Y N 3.030 123.160 120.300 -0.283 0.000 2.509 67 Y HA 0.645 5.195 4.550 -0.000 0.000 0.341 67 Y C 0.162 175.778 175.900 -0.473 0.000 1.038 67 Y CA -0.812 57.056 58.100 -0.386 0.000 1.089 67 Y CB 2.101 40.082 38.460 -0.798 0.000 1.241 67 Y HN 0.484 nan 8.280 nan 0.000 0.468 68 K N 3.158 123.523 120.400 -0.059 0.000 2.541 68 K HA 0.512 4.831 4.320 -0.001 0.000 0.250 68 K C -1.704 174.947 176.600 0.085 0.000 0.950 68 K CA -0.508 55.675 56.287 -0.172 0.000 0.805 68 K CB 1.149 33.183 32.500 -0.777 0.000 1.166 68 K HN 0.751 nan 8.250 nan 0.000 0.430 69 M N 3.877 123.576 119.600 0.165 0.000 2.129 69 M HA 0.341 4.821 4.480 -0.001 0.000 0.348 69 M C -0.327 175.970 176.300 -0.004 0.000 1.116 69 M CA -0.619 54.724 55.300 0.072 0.000 1.022 69 M CB 1.560 34.222 32.600 0.103 0.000 1.599 69 M HN 0.437 nan 8.290 nan 0.000 0.449 70 R N 3.341 123.772 120.500 -0.115 0.000 2.295 70 R HA 0.529 4.868 4.340 -0.001 0.000 0.324 70 R C -1.815 174.350 176.300 -0.226 0.000 0.968 70 R CA -0.253 55.818 56.100 -0.047 0.000 0.837 70 R CB 0.855 31.170 30.300 0.024 0.000 1.133 70 R HN 0.509 nan 8.270 nan 0.000 0.450 71 F N 2.791 122.734 119.950 -0.012 0.000 2.411 71 F HA 0.256 4.783 4.527 -0.001 0.000 0.352 71 F C 0.493 176.296 175.800 0.006 0.000 1.123 71 F CA -0.825 57.148 58.000 -0.044 0.000 1.044 71 F CB 1.737 40.666 39.000 -0.118 0.000 1.135 71 F HN 0.329 nan 8.300 nan 0.000 0.461 72 E N 2.362 122.652 120.200 0.149 0.000 2.222 72 E HA 0.001 4.350 4.350 -0.001 0.000 0.312 72 E C 1.456 178.166 176.600 0.184 0.000 1.263 72 E CA 0.078 56.568 56.400 0.150 0.000 1.356 72 E CB -0.052 29.701 29.700 0.087 0.000 1.180 72 E HN 0.768 nan 8.360 nan 0.000 0.494 73 T N -2.325 112.351 114.554 0.203 0.000 2.788 73 T HA -0.140 4.210 4.350 -0.001 0.000 0.268 73 T C 1.939 176.856 174.700 0.361 0.000 1.044 73 T CA 1.123 63.367 62.100 0.240 0.000 1.139 73 T CB -0.174 68.811 68.868 0.195 0.000 0.867 73 T HN 0.326 nan 8.240 nan 0.000 0.454 74 G N 1.581 110.552 108.800 0.284 0.000 2.446 74 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.217 74 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.217 74 G C 1.744 176.777 174.900 0.222 0.000 1.168 74 G CA 0.739 45.989 45.100 0.249 0.000 0.771 74 G HN 0.530 nan 8.290 nan 0.000 0.551 75 K N -0.817 119.692 120.400 0.182 0.000 2.097 75 K HA -0.066 4.254 4.320 -0.001 0.000 0.205 75 K C 2.169 178.841 176.600 0.121 0.000 1.050 75 K CA 1.078 57.442 56.287 0.129 0.000 0.938 75 K CB -0.297 32.263 32.500 0.100 0.000 0.718 75 K HN 0.455 nan 8.250 nan 0.000 0.442 76 Y N -0.057 120.249 120.300 0.009 0.000 2.114 76 Y HA -0.271 4.278 4.550 -0.001 0.000 0.284 76 Y C 1.810 177.624 175.900 -0.144 0.000 1.143 76 Y CA 1.600 59.633 58.100 -0.111 0.000 1.135 76 Y CB -0.424 37.913 38.460 -0.204 0.000 0.980 76 Y HN 0.079 nan 8.280 nan 0.000 0.499 77 W N 0.916 122.251 121.300 0.059 0.000 2.358 77 W HA -0.156 4.503 4.660 -0.002 0.000 0.303 77 W C 2.356 178.811 176.519 -0.107 0.000 1.208 77 W CA 1.739 59.043 57.345 -0.067 0.000 1.274 77 W CB -0.598 28.889 29.460 0.044 0.000 1.138 77 W HN 0.223 nan 8.180 nan 0.000 0.515 78 D N -0.214 120.283 120.400 0.161 0.000 2.097 78 D HA -0.208 4.432 4.640 -0.001 0.000 0.195 78 D C 2.216 178.524 176.300 0.014 0.000 0.989 78 D CA 2.105 56.158 54.000 0.087 0.000 0.827 78 D CB -0.369 40.479 40.800 0.081 0.000 0.966 78 D HN -0.010 nan 8.370 nan 0.000 0.456 79 A N -0.092 122.704 122.820 -0.041 0.000 2.032 79 A HA -0.103 4.216 4.320 -0.001 0.000 0.221 79 A C 2.114 179.620 177.584 -0.130 0.000 1.165 79 A CA 0.963 52.948 52.037 -0.086 0.000 0.645 79 A CB -0.664 18.271 19.000 -0.108 0.000 0.807 79 A HN 0.424 nan 8.150 nan 0.000 0.453 80 L N -1.566 119.549 121.223 -0.180 0.000 2.592 80 L HA 0.233 4.573 4.340 -0.001 0.000 0.227 80 L C 1.514 178.387 176.870 0.006 0.000 1.127 80 L CA 0.470 55.229 54.840 -0.137 0.000 0.884 80 L CB -0.097 41.811 42.059 -0.252 0.000 1.065 80 L HN 0.566 nan 8.230 nan 0.000 0.457 81 G N 0.356 109.175 108.800 0.031 0.000 2.132 81 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.228 81 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.228 81 G C -0.060 174.889 174.900 0.081 0.000 1.000 81 G CA -0.232 44.898 45.100 0.050 0.000 0.693 81 G HN 0.439 nan 8.290 nan 0.000 0.515 82 E N -0.635 119.645 120.200 0.134 0.000 2.367 82 E HA 0.549 4.899 4.350 -0.001 0.000 0.273 82 E C -0.525 176.132 176.600 0.095 0.000 0.903 82 E CA -0.622 55.847 56.400 0.115 0.000 0.764 82 E CB 1.930 31.724 29.700 0.157 0.000 1.252 82 E HN 0.077 nan 8.360 nan 0.000 0.446 83 T N 0.040 114.585 114.554 -0.015 0.000 2.913 83 T HA 0.281 4.631 4.350 -0.001 0.000 0.287 83 T C -0.770 173.769 174.700 -0.268 0.000 1.008 83 T CA -0.277 61.787 62.100 -0.060 0.000 1.067 83 T CB 0.552 69.394 68.868 -0.044 0.000 0.996 83 T HN 0.507 nan 8.240 nan 0.000 0.513 84 C N 5.129 124.303 119.300 -0.211 0.000 2.507 84 C HA 0.564 5.024 4.460 -0.001 0.000 0.319 84 C C 1.380 176.190 174.990 -0.299 0.000 1.208 84 C CA -0.991 57.802 59.018 -0.376 0.000 1.619 84 C CB -0.121 27.602 27.740 -0.028 0.000 2.230 84 C HN 1.037 nan 8.230 nan 0.000 0.492 85 F N 3.118 122.631 119.950 -0.727 0.000 2.269 85 F HA 0.171 4.698 4.527 -0.000 0.000 0.301 85 F C 0.085 175.510 175.800 -0.624 0.000 1.082 85 F CA 1.030 58.626 58.000 -0.674 0.000 1.360 85 F CB -0.168 38.312 39.000 -0.865 0.000 1.041 85 F HN 0.677 nan 8.300 nan 0.000 0.512 86 Y N 1.225 121.473 120.300 -0.087 0.000 2.334 86 Y HA 0.331 4.880 4.550 -0.001 0.000 0.336 86 Y C -1.445 174.385 175.900 -0.116 0.000 0.960 86 Y CA -3.227 54.772 58.100 -0.169 0.000 1.164 86 Y CB 0.376 38.804 38.460 -0.054 0.000 1.155 86 Y HN -0.176 nan 8.280 nan 0.000 0.478 87 P HA -0.111 nan 4.420 nan 0.000 0.221 87 P C -0.746 176.672 177.300 0.197 0.000 1.150 87 P CA 1.478 64.614 63.100 0.060 0.000 0.800 87 P CB 0.317 32.054 31.700 0.062 0.000 0.787 88 Y N -4.213 116.126 120.300 0.066 0.000 2.670 88 Y HA 0.671 5.220 4.550 -0.001 0.000 0.334 88 Y C -1.492 174.393 175.900 -0.025 0.000 1.185 88 Y CA -1.775 56.349 58.100 0.039 0.000 1.053 88 Y CB 0.611 39.084 38.460 0.022 0.000 1.298 88 Y HN -0.410 nan 8.280 nan 0.000 0.459 89 V N 1.744 121.706 119.914 0.080 0.000 2.531 89 V HA 0.403 4.522 4.120 -0.001 0.000 0.301 89 V C -0.975 175.198 176.094 0.131 0.000 1.034 89 V CA -0.830 61.381 62.300 -0.148 0.000 0.865 89 V CB 1.597 33.045 31.823 -0.625 0.000 0.995 89 V HN 0.803 nan 8.190 nan 0.000 0.424 90 E N 5.342 125.607 120.200 0.108 0.000 2.171 90 E HA 0.603 4.952 4.350 -0.001 0.000 0.271 90 E C -1.176 175.495 176.600 0.119 0.000 0.916 90 E CA -0.592 55.880 56.400 0.120 0.000 0.774 90 E CB 2.741 32.456 29.700 0.024 0.000 1.128 90 E HN 0.525 nan 8.360 nan 0.000 0.403 91 I N 2.819 123.512 120.570 0.204 0.000 2.362 91 I HA 0.286 4.456 4.170 -0.001 0.000 0.289 91 I C -0.563 175.718 176.117 0.273 0.000 0.994 91 I CA -1.038 60.417 61.300 0.259 0.000 1.158 91 I CB 1.506 39.716 38.000 0.351 0.000 1.315 91 I HN 0.180 nan 8.210 nan 0.000 0.451 92 V N 7.442 127.480 119.914 0.206 0.000 2.417 92 V HA 0.539 4.658 4.120 -0.001 0.000 0.291 92 V C -0.453 175.798 176.094 0.261 0.000 1.024 92 V CA -0.503 61.863 62.300 0.110 0.000 0.861 92 V CB 1.231 33.093 31.823 0.066 0.000 0.985 92 V HN 0.598 nan 8.190 nan 0.000 0.436 93 F N 1.225 121.275 119.950 0.167 0.000 2.626 93 F HA 0.815 5.342 4.527 -0.000 0.000 0.311 93 F C -0.349 175.542 175.800 0.152 0.000 1.088 93 F CA -0.917 57.166 58.000 0.139 0.000 0.949 93 F CB 1.687 40.758 39.000 0.117 0.000 1.322 93 F HN 0.214 nan 8.300 nan 0.000 0.461 94 T N 3.811 118.540 114.554 0.292 0.000 2.758 94 T HA 0.550 4.899 4.350 -0.001 0.000 0.285 94 T C -0.522 174.269 174.700 0.151 0.000 0.981 94 T CA -0.386 61.809 62.100 0.158 0.000 0.965 94 T CB 0.899 69.838 68.868 0.118 0.000 0.927 94 T HN 0.383 nan 8.240 nan 0.000 0.448 95 I N 4.329 124.936 120.570 0.061 0.000 2.321 95 I HA 0.300 4.470 4.170 -0.001 0.000 0.291 95 I C 1.471 177.556 176.117 -0.054 0.000 0.998 95 I CA -0.334 60.895 61.300 -0.119 0.000 1.227 95 I CB 1.182 38.970 38.000 -0.353 0.000 1.368 95 I HN 0.827 nan 8.210 nan 0.000 0.466 96 T N 1.559 116.118 114.554 0.009 0.000 3.075 96 T HA 0.110 4.460 4.350 -0.001 0.000 0.251 96 T C 0.699 175.427 174.700 0.048 0.000 0.979 96 T CA -0.106 62.010 62.100 0.027 0.000 1.033 96 T CB 0.119 69.020 68.868 0.055 0.000 1.104 96 T HN 0.359 nan 8.240 nan 0.000 0.473 97 N N 1.660 120.439 118.700 0.131 0.000 2.439 97 N HA 0.287 5.027 4.740 -0.001 0.000 0.249 97 N C 0.140 175.780 175.510 0.216 0.000 1.003 97 N CA 0.013 53.154 53.050 0.152 0.000 0.942 97 N CB 1.372 39.958 38.487 0.165 0.000 1.115 97 N HN 0.145 nan 8.380 nan 0.000 0.505 98 T N 0.973 115.604 114.554 0.128 0.000 3.144 98 T HA 0.025 4.375 4.350 -0.001 0.000 0.249 98 T C 1.023 175.875 174.700 0.252 0.000 1.089 98 T CA 0.541 62.719 62.100 0.130 0.000 0.989 98 T CB -0.010 68.861 68.868 0.004 0.000 0.992 98 T HN 0.618 nan 8.240 nan 0.000 0.540 99 S N -0.323 115.502 115.700 0.208 0.000 2.540 99 S HA 0.336 4.806 4.470 -0.001 0.000 0.218 99 S C 0.469 175.166 174.600 0.161 0.000 0.977 99 S CA -0.587 57.716 58.200 0.172 0.000 0.918 99 S CB 0.237 63.501 63.200 0.107 0.000 0.806 99 S HN 0.432 nan 8.310 nan 0.000 0.496 100 Q N 1.183 121.098 119.800 0.192 0.000 2.214 100 Q HA 0.314 4.653 4.340 -0.001 0.000 0.251 100 Q C -0.618 175.419 176.000 0.062 0.000 0.936 100 Q CA -0.701 55.119 55.803 0.029 0.000 0.894 100 Q CB 0.937 29.548 28.738 -0.211 0.000 1.252 100 Q HN 0.431 nan 8.270 nan 0.000 0.448 101 H N 1.594 120.602 119.070 -0.103 0.000 2.646 101 H HA 0.140 4.695 4.556 -0.001 0.000 0.325 101 H C -1.345 173.851 175.328 -0.220 0.000 1.075 101 H CA 0.209 56.212 56.048 -0.074 0.000 1.421 101 H CB 0.297 30.017 29.762 -0.069 0.000 1.461 101 H HN 0.535 nan 8.280 nan 0.000 0.525 102 Y N 3.793 123.821 120.300 -0.453 0.000 2.335 102 Y HA 0.185 4.734 4.550 -0.000 0.000 0.338 102 Y C 0.420 176.163 175.900 -0.260 0.000 0.977 102 Y CA -0.675 57.289 58.100 -0.226 0.000 1.114 102 Y CB 1.144 39.517 38.460 -0.145 0.000 1.182 102 Y HN 0.589 nan 8.280 nan 0.000 0.463 103 H N 3.418 122.483 119.070 -0.008 0.000 2.511 103 H HA 0.543 5.098 4.556 -0.001 0.000 0.328 103 H C -1.486 173.824 175.328 -0.029 0.000 1.044 103 H CA -0.581 55.483 56.048 0.028 0.000 1.212 103 H CB 1.384 31.206 29.762 0.099 0.000 1.428 103 H HN 0.538 nan 8.280 nan 0.000 0.483 104 V N 8.976 128.656 119.914 -0.391 0.000 2.315 104 V HA 0.193 4.312 4.120 -0.001 0.000 0.265 104 V C -2.230 173.718 176.094 -0.244 0.000 1.019 104 V CA -1.225 60.897 62.300 -0.297 0.000 0.824 104 V CB 0.788 32.392 31.823 -0.364 0.000 1.072 104 V HN 0.688 nan 8.190 nan 0.000 0.448 105 P HA 0.481 nan 4.420 nan 0.000 0.279 105 P C -1.074 176.087 177.300 -0.230 0.000 1.276 105 P CA -0.674 62.301 63.100 -0.209 0.000 0.801 105 P CB 2.171 33.810 31.700 -0.101 0.000 1.127 106 L N 0.766 121.795 121.223 -0.323 0.000 2.441 106 L HA 0.489 4.828 4.340 -0.001 0.000 0.270 106 L C -1.390 175.302 176.870 -0.297 0.000 0.973 106 L CA -0.855 53.703 54.840 -0.470 0.000 0.842 106 L CB 1.301 42.741 42.059 -1.033 0.000 1.239 106 L HN 0.143 nan 8.230 nan 0.000 0.406 107 L N 5.894 127.016 121.223 -0.167 0.000 2.282 107 L HA 0.805 5.145 4.340 -0.001 0.000 0.288 107 L C -1.545 175.318 176.870 -0.012 0.000 1.033 107 L CA -0.254 54.531 54.840 -0.091 0.000 0.807 107 L CB 1.500 43.536 42.059 -0.038 0.000 1.209 107 L HN 0.712 nan 8.230 nan 0.000 0.423 108 L N 4.728 125.971 121.223 0.034 0.000 2.493 108 L HA 0.793 5.133 4.340 -0.001 0.000 0.265 108 L C -0.561 176.496 176.870 0.313 0.000 0.954 108 L CA 0.167 55.104 54.840 0.161 0.000 0.844 108 L CB 2.163 44.274 42.059 0.086 0.000 1.302 108 L HN 0.800 nan 8.230 nan 0.000 0.405 109 S N 3.636 119.539 115.700 0.337 0.000 2.801 109 S HA 0.620 5.089 4.470 -0.001 0.000 0.312 109 S C 0.847 175.499 174.600 0.087 0.000 1.112 109 S CA -0.797 57.605 58.200 0.336 0.000 0.943 109 S CB 1.384 64.704 63.200 0.199 0.000 1.269 109 S HN 0.689 nan 8.310 nan 0.000 0.558 110 R N -0.754 119.424 120.500 -0.537 0.000 2.152 110 R HA 0.066 4.405 4.340 -0.001 0.000 0.232 110 R C 0.196 175.992 176.300 -0.841 0.000 1.117 110 R CA 1.383 56.830 56.100 -1.087 0.000 0.981 110 R CB -0.405 29.114 30.300 -1.301 0.000 0.870 110 R HN 0.631 nan 8.270 nan 0.000 0.451 111 F N -0.493 119.437 119.950 -0.033 0.000 2.724 111 F HA 0.194 4.720 4.527 -0.001 0.000 0.310 111 F C 0.117 176.063 175.800 0.244 0.000 1.107 111 F CA -0.437 57.569 58.000 0.011 0.000 1.218 111 F CB 0.842 39.747 39.000 -0.158 0.000 1.042 111 F HN -0.175 nan 8.300 nan 0.000 0.540 112 S N -0.424 115.576 115.700 0.501 0.000 2.567 112 S HA 0.756 5.225 4.470 -0.001 0.000 0.270 112 S C -1.349 173.411 174.600 0.268 0.000 1.152 112 S CA -0.754 57.646 58.200 0.334 0.000 0.835 112 S CB 2.186 65.487 63.200 0.168 0.000 1.115 112 S HN 0.244 nan 8.310 nan 0.000 0.459 113 Y N -1.381 118.885 120.300 -0.057 0.000 2.656 113 Y HA 0.865 5.415 4.550 -0.001 0.000 0.334 113 Y C -0.902 174.919 175.900 -0.132 0.000 1.179 113 Y CA -0.508 57.513 58.100 -0.131 0.000 1.050 113 Y CB 0.864 39.160 38.460 -0.274 0.000 1.308 113 Y HN 1.339 nan 8.280 nan 0.000 0.456 114 S N 0.319 116.068 115.700 0.082 0.000 2.596 114 S HA 0.831 5.301 4.470 -0.001 0.000 0.270 114 S C -1.328 173.285 174.600 0.021 0.000 1.155 114 S CA -0.411 57.792 58.200 0.005 0.000 0.827 114 S CB 1.942 65.119 63.200 -0.039 0.000 1.130 114 S HN 1.209 nan 8.310 nan 0.000 0.467 115 T N 0.341 114.899 114.554 0.006 0.000 2.868 115 T HA 0.780 5.129 4.350 -0.001 0.000 0.306 115 T C -1.633 173.066 174.700 -0.001 0.000 1.224 115 T CA -0.220 61.869 62.100 -0.018 0.000 1.012 115 T CB 1.884 70.739 68.868 -0.021 0.000 1.221 115 T HN 0.877 nan 8.240 nan 0.000 0.499 116 T N 3.019 117.572 114.554 -0.000 0.000 2.993 116 T HA 0.459 4.808 4.350 -0.001 0.000 0.312 116 T C -0.907 173.805 174.700 0.021 0.000 1.115 116 T CA -0.797 61.315 62.100 0.019 0.000 1.027 116 T CB 1.642 70.529 68.868 0.032 0.000 1.116 116 T HN 0.559 nan 8.240 nan 0.000 0.464 117 R N 1.696 122.212 120.500 0.026 0.000 2.449 117 R HA 0.495 4.834 4.340 -0.001 0.000 0.296 117 R C 0.210 176.547 176.300 0.061 0.000 1.047 117 R CA 0.134 56.253 56.100 0.033 0.000 1.018 117 R CB 0.256 30.589 30.300 0.056 0.000 0.962 117 R HN 0.902 nan 8.270 nan 0.000 0.428 118 G N 1.047 109.910 108.800 0.106 0.000 3.013 118 G HA2 0.431 4.390 3.960 -0.001 0.000 0.278 118 G HA3 0.431 4.390 3.960 -0.001 0.000 0.278 118 G C -1.206 173.755 174.900 0.102 0.000 1.353 118 G CA -0.388 44.788 45.100 0.128 0.000 1.043 118 G HN 0.601 nan 8.290 nan 0.000 0.523 119 S N 0.000 115.734 115.700 0.056 0.000 2.498 119 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 119 S CA 0.000 58.223 58.200 0.039 0.000 1.107 119 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517