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_G 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 0.000 176.880 176.870 0.017 0.000 1.165 6 L CA 0.000 54.848 54.840 0.014 0.000 0.813 6 L CB 0.000 42.065 42.059 0.010 0.000 0.961 7 S N 3.464 119.171 115.700 0.013 0.000 2.531 7 S HA 0.344 4.814 4.470 -0.000 0.000 0.279 7 S C -1.329 173.227 174.600 -0.073 0.000 1.305 7 S CA -0.837 57.340 58.200 -0.037 0.000 1.058 7 S CB 0.855 64.029 63.200 -0.043 0.000 0.899 7 S HN 0.527 nan 8.310 nan 0.000 0.493 8 P HA 0.125 nan 4.420 nan 0.000 0.241 8 P C -0.181 176.622 177.300 -0.829 0.000 1.191 8 P CA 0.129 62.974 63.100 -0.425 0.000 0.771 8 P CB -0.022 31.362 31.700 -0.527 0.000 0.929 9 L N 0.422 121.272 121.223 -0.621 0.000 2.333 9 L HA 0.536 4.876 4.340 -0.000 0.000 0.280 9 L C -0.276 176.495 176.870 -0.164 0.000 1.004 9 L CA -0.633 53.932 54.840 -0.459 0.000 0.820 9 L CB 1.817 43.635 42.059 -0.402 0.000 1.247 9 L HN -0.138 nan 8.230 nan 0.000 0.416 10 S N 2.375 118.059 115.700 -0.027 0.000 2.661 10 S HA 0.919 5.389 4.470 -0.000 0.000 0.285 10 S C -0.437 174.216 174.600 0.089 0.000 1.138 10 S CA -0.461 57.835 58.200 0.160 0.000 0.855 10 S CB 1.970 65.408 63.200 0.398 0.000 1.136 10 S HN 0.804 nan 8.310 nan 0.000 0.484 11 T N -0.654 113.966 114.554 0.110 0.000 2.754 11 T HA 0.568 4.918 4.350 -0.000 0.000 0.296 11 T C -2.249 172.570 174.700 0.199 0.000 1.205 11 T CA -0.455 61.633 62.100 -0.020 0.000 1.009 11 T CB 1.495 70.409 68.868 0.077 0.000 1.368 11 T HN 0.929 nan 8.240 nan 0.000 0.509 12 H N 0.569 119.647 119.070 0.013 0.000 3.163 12 H HA 0.456 5.012 4.556 -0.000 0.000 0.322 12 H C -2.157 173.170 175.328 -0.000 0.000 1.047 12 H CA -0.356 55.738 56.048 0.077 0.000 1.418 12 H CB 1.120 30.995 29.762 0.189 0.000 2.016 12 H HN 0.442 nan 8.280 nan 0.000 0.454 13 V N 6.226 125.838 119.914 -0.503 0.000 2.398 13 V HA 0.287 4.407 4.120 -0.000 0.000 0.286 13 V C -0.234 175.482 176.094 -0.629 0.000 1.026 13 V CA -0.682 61.340 62.300 -0.463 0.000 0.868 13 V CB 1.458 33.088 31.823 -0.321 0.000 0.982 13 V HN 0.468 nan 8.190 nan 0.000 0.443 14 L N 5.089 126.052 121.223 -0.433 0.000 2.325 14 L HA 0.557 4.897 4.340 -0.000 0.000 0.281 14 L C -0.115 176.680 176.870 -0.126 0.000 1.004 14 L CA -0.169 54.518 54.840 -0.254 0.000 0.823 14 L CB 1.644 43.642 42.059 -0.102 0.000 1.236 14 L HN 0.642 nan 8.230 nan 0.000 0.415 15 N N 3.803 122.462 118.700 -0.068 0.000 2.401 15 N HA 0.220 4.960 4.740 -0.000 0.000 0.255 15 N C 0.506 176.084 175.510 0.113 0.000 1.110 15 N CA 0.603 53.676 53.050 0.040 0.000 0.949 15 N CB 1.775 40.299 38.487 0.061 0.000 1.110 15 N HN 0.804 nan 8.380 nan 0.000 0.490 16 A N 3.751 126.664 122.820 0.156 0.000 2.072 16 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 16 A C 1.922 179.604 177.584 0.163 0.000 1.156 16 A CA 1.077 53.195 52.037 0.136 0.000 0.701 16 A CB -0.302 18.772 19.000 0.123 0.000 0.816 16 A HN 0.709 nan 8.150 nan 0.000 0.458 17 A N -0.792 122.174 122.820 0.243 0.000 2.014 17 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 17 A C 1.927 179.627 177.584 0.194 0.000 1.163 17 A CA 1.486 53.662 52.037 0.233 0.000 0.652 17 A CB -0.204 18.987 19.000 0.318 0.000 0.808 17 A HN 0.604 nan 8.150 nan 0.000 0.449 18 Q N -2.523 117.391 119.800 0.190 0.000 2.245 18 Q HA 0.298 4.638 4.340 -0.000 0.000 0.236 18 Q C 0.858 176.916 176.000 0.097 0.000 0.842 18 Q CA 0.284 56.170 55.803 0.138 0.000 0.945 18 Q CB 0.798 29.621 28.738 0.142 0.000 1.122 18 Q HN 0.790 nan 8.270 nan 0.000 0.506 19 G N 1.740 110.596 108.800 0.094 0.000 2.176 19 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 19 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 19 G C 0.086 175.026 174.900 0.067 0.000 1.024 19 G CA 0.489 45.634 45.100 0.074 0.000 0.755 19 G HN 0.409 nan 8.290 nan 0.000 0.507 20 V N -3.955 115.998 119.914 0.065 0.000 3.001 20 V HA 0.951 5.071 4.120 -0.000 0.000 0.314 20 V C -2.454 173.663 176.094 0.038 0.000 1.099 20 V CA -2.960 59.373 62.300 0.056 0.000 0.989 20 V CB 2.237 34.089 31.823 0.050 0.000 1.040 20 V HN 0.024 nan 8.190 nan 0.000 0.434 21 P HA 0.302 nan 4.420 nan 0.000 0.269 21 P C 0.214 177.490 177.300 -0.040 0.000 1.209 21 P CA 0.390 63.487 63.100 -0.004 0.000 0.776 21 P CB 0.507 32.253 31.700 0.077 0.000 0.876 22 G N 1.839 110.545 108.800 -0.157 0.000 2.770 22 G HA2 0.457 4.417 3.960 -0.000 0.000 0.307 22 G HA3 0.457 4.417 3.960 -0.000 0.000 0.307 22 G C 0.033 174.875 174.900 -0.097 0.000 0.863 22 G CA -0.194 44.769 45.100 -0.227 0.000 1.595 22 G HN 0.633 nan 8.290 nan 0.000 0.496 23 A N 2.669 125.532 122.820 0.072 0.000 2.354 23 A HA 0.562 4.882 4.320 -0.000 0.000 0.269 23 A C 0.978 178.625 177.584 0.106 0.000 1.109 23 A CA -0.373 51.703 52.037 0.064 0.000 0.800 23 A CB 0.013 19.044 19.000 0.052 0.000 1.045 23 A HN 0.913 nan 8.150 nan 0.000 0.489 24 N N -1.085 117.651 118.700 0.060 0.000 2.754 24 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 24 N C -0.387 175.183 175.510 0.100 0.000 1.093 24 N CA 0.942 54.030 53.050 0.063 0.000 0.699 24 N CB -1.240 37.278 38.487 0.052 0.000 1.016 24 N HN 0.800 nan 8.380 nan 0.000 0.552 25 M N 0.923 120.561 119.600 0.063 0.000 2.209 25 M HA 0.213 4.693 4.480 -0.000 0.000 0.355 25 M C -0.133 176.176 176.300 0.014 0.000 1.171 25 M CA -0.169 55.160 55.300 0.047 0.000 1.069 25 M CB 0.839 33.397 32.600 -0.069 0.000 1.622 25 M HN 0.007 nan 8.290 nan 0.000 0.459 26 T N 6.094 120.659 114.554 0.018 0.000 2.901 26 T HA 0.440 4.790 4.350 -0.000 0.000 0.301 26 T C -0.278 174.378 174.700 -0.073 0.000 1.012 26 T CA 0.131 62.218 62.100 -0.022 0.000 1.135 26 T CB 0.047 68.908 68.868 -0.011 0.000 0.936 26 T HN 0.522 nan 8.240 nan 0.000 0.539 27 I N 2.936 123.426 120.570 -0.134 0.000 2.533 27 I HA 0.441 4.611 4.170 -0.000 0.000 0.290 27 I C -0.773 175.215 176.117 -0.214 0.000 1.056 27 I CA -1.041 60.091 61.300 -0.281 0.000 1.057 27 I CB 2.222 40.008 38.000 -0.358 0.000 1.240 27 I HN 0.279 nan 8.210 nan 0.000 0.423 28 V N 6.214 125.998 119.914 -0.218 0.000 2.604 28 V HA 0.461 4.581 4.120 -0.000 0.000 0.305 28 V C -0.632 175.397 176.094 -0.108 0.000 1.043 28 V CA -0.747 61.468 62.300 -0.141 0.000 0.888 28 V CB 2.298 34.075 31.823 -0.076 0.000 0.995 28 V HN 0.416 nan 8.190 nan 0.000 0.429 29 L N 4.393 125.554 121.223 -0.103 0.000 2.305 29 L HA 0.686 5.026 4.340 -0.000 0.000 0.284 29 L C -0.634 176.197 176.870 -0.064 0.000 1.013 29 L CA 0.222 55.056 54.840 -0.011 0.000 0.819 29 L CB 1.012 43.093 42.059 0.038 0.000 1.227 29 L HN 0.716 nan 8.230 nan 0.000 0.417 30 H N 3.219 122.292 119.070 0.004 0.000 2.670 30 H HA 0.689 5.245 4.556 -0.000 0.000 0.361 30 H C -0.805 174.597 175.328 0.123 0.000 1.169 30 H CA -0.736 55.355 56.048 0.071 0.000 1.198 30 H CB 1.635 31.438 29.762 0.069 0.000 1.700 30 H HN 0.500 nan 8.280 nan 0.000 0.542 31 R N 1.836 122.456 120.500 0.200 0.000 2.670 31 R HA 0.348 4.688 4.340 -0.000 0.000 0.289 31 R C -1.225 175.045 176.300 -0.051 0.000 0.965 31 R CA -1.177 54.860 56.100 -0.105 0.000 0.899 31 R CB 1.345 31.360 30.300 -0.475 0.000 1.173 31 R HN 0.494 nan 8.270 nan 0.000 0.456 32 L N 3.587 124.592 121.223 -0.363 0.000 2.410 32 L HA 0.103 4.443 4.340 -0.000 0.000 0.273 32 L C -0.123 176.477 176.870 -0.451 0.000 1.144 32 L CA 0.614 54.995 54.840 -0.766 0.000 0.863 32 L CB 0.619 42.081 42.059 -0.994 0.000 1.140 32 L HN 0.554 nan 8.230 nan 0.000 0.463 33 D N 6.640 126.807 120.400 -0.388 0.000 2.348 33 D HA 0.124 4.764 4.640 -0.000 0.000 0.253 33 D C -1.915 174.240 176.300 -0.241 0.000 1.161 33 D CA -1.359 52.490 54.000 -0.250 0.000 0.876 33 D CB 1.931 42.618 40.800 -0.187 0.000 1.160 33 D HN 0.415 nan 8.370 nan 0.000 0.459 34 P HA -0.069 nan 4.420 nan 0.000 0.222 34 P C 1.419 178.639 177.300 -0.134 0.000 1.153 34 P CA 0.293 63.295 63.100 -0.164 0.000 0.798 34 P CB 0.526 32.148 31.700 -0.131 0.000 0.796 35 V N -0.375 119.468 119.914 -0.118 0.000 2.283 35 V HA -0.080 4.040 4.120 -0.000 0.000 0.239 35 V C 1.446 177.479 176.094 -0.100 0.000 1.035 35 V CA 1.714 63.958 62.300 -0.094 0.000 1.018 35 V CB -1.226 30.552 31.823 -0.075 0.000 0.658 35 V HN 0.180 nan 8.190 nan 0.000 0.459 36 S N -0.266 115.369 115.700 -0.108 0.000 2.632 36 S HA 0.199 4.669 4.470 -0.000 0.000 0.267 36 S C 0.321 174.822 174.600 -0.165 0.000 1.276 36 S CA -0.220 57.912 58.200 -0.113 0.000 0.998 36 S CB 1.380 64.522 63.200 -0.097 0.000 0.953 36 S HN 0.240 nan 8.310 nan 0.000 0.547 37 S N 1.157 116.752 115.700 -0.174 0.000 2.489 37 S HA 0.533 5.003 4.470 -0.000 0.000 0.237 37 S C 0.316 174.700 174.600 -0.361 0.000 1.220 37 S CA -0.466 57.570 58.200 -0.273 0.000 1.231 37 S CB -0.656 62.404 63.200 -0.233 0.000 0.900 37 S HN 0.936 nan 8.310 nan 0.000 0.492 38 A N 0.760 123.402 122.820 -0.297 0.000 2.302 38 A HA 0.632 4.952 4.320 -0.000 0.000 0.285 38 A C -0.731 176.635 177.584 -0.364 0.000 1.105 38 A CA -0.618 51.275 52.037 -0.241 0.000 0.816 38 A CB 0.357 19.298 19.000 -0.098 0.000 1.067 38 A HN 0.670 nan 8.150 nan 0.000 0.489 39 W N 1.702 122.969 121.300 -0.056 0.000 2.388 39 W HA 0.303 4.963 4.660 -0.000 0.000 0.308 39 W C -0.256 176.311 176.519 0.080 0.000 1.263 39 W CA -0.206 57.120 57.345 -0.032 0.000 1.286 39 W CB 0.612 29.978 29.460 -0.157 0.000 1.294 39 W HN 0.534 nan 8.180 nan 0.000 0.493 40 N N 4.484 123.340 118.700 0.259 0.000 2.426 40 N HA 0.222 4.962 4.740 -0.000 0.000 0.257 40 N C -0.347 175.247 175.510 0.141 0.000 1.002 40 N CA -0.588 52.553 53.050 0.152 0.000 0.942 40 N CB 1.097 39.599 38.487 0.024 0.000 1.112 40 N HN 0.442 nan 8.380 nan 0.000 0.499 41 I N 2.518 123.098 120.570 0.017 0.000 2.752 41 I HA -0.174 3.996 4.170 -0.000 0.000 0.289 41 I C 0.354 176.364 176.117 -0.179 0.000 1.197 41 I CA 0.125 61.212 61.300 -0.354 0.000 1.432 41 I CB 0.575 38.371 38.000 -0.340 0.000 1.359 41 I HN 0.375 nan 8.210 nan 0.000 0.571 42 L N 5.763 126.877 121.223 -0.183 0.000 2.519 42 L HA 0.329 4.669 4.340 -0.000 0.000 0.194 42 L C 0.716 177.549 176.870 -0.061 0.000 1.072 42 L CA 0.994 55.800 54.840 -0.056 0.000 0.845 42 L CB -0.211 41.871 42.059 0.037 0.000 1.138 42 L HN 0.670 nan 8.230 nan 0.000 0.487 43 T N -0.922 113.577 114.554 -0.092 0.000 2.932 43 T HA 0.533 4.883 4.350 -0.000 0.000 0.318 43 T C -1.170 173.468 174.700 -0.104 0.000 1.265 43 T CA -0.278 61.779 62.100 -0.072 0.000 1.036 43 T CB 1.369 70.217 68.868 -0.032 0.000 1.209 43 T HN 0.184 nan 8.240 nan 0.000 0.484 44 T N 0.866 115.369 114.554 -0.084 0.000 2.840 44 T HA 0.816 5.166 4.350 -0.000 0.000 0.287 44 T C 0.159 174.823 174.700 -0.060 0.000 0.991 44 T CA -0.394 61.657 62.100 -0.083 0.000 0.964 44 T CB 1.366 70.188 68.868 -0.077 0.000 0.954 44 T HN 0.863 nan 8.240 nan 0.000 0.438 45 G N 1.883 110.645 108.800 -0.064 0.000 3.022 45 G HA2 0.810 4.770 3.960 -0.000 0.000 0.284 45 G HA3 0.810 4.770 3.960 -0.000 0.000 0.284 45 G C -1.500 173.373 174.900 -0.045 0.000 1.375 45 G CA -1.163 43.909 45.100 -0.046 0.000 0.902 45 G HN 0.879 nan 8.290 nan 0.000 0.538 46 I N 0.673 121.226 120.570 -0.027 0.000 2.607 46 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 46 I C 0.248 176.362 176.117 -0.005 0.000 1.129 46 I CA -0.857 60.433 61.300 -0.016 0.000 1.042 46 I CB 2.563 40.560 38.000 -0.006 0.000 1.242 46 I HN 0.654 nan 8.210 nan 0.000 0.421 47 T N 1.445 115.998 114.554 -0.001 0.000 2.908 47 T HA 0.108 4.458 4.350 -0.000 0.000 0.301 47 T C 0.243 174.955 174.700 0.020 0.000 1.019 47 T CA -0.661 61.445 62.100 0.011 0.000 1.152 47 T CB 0.172 69.039 68.868 -0.002 0.000 0.966 47 T HN 0.668 nan 8.240 nan 0.000 0.540 48 N N 2.240 120.957 118.700 0.028 0.000 2.290 48 N HA 0.082 4.822 4.740 -0.000 0.000 0.269 48 N C 0.400 175.932 175.510 0.036 0.000 1.295 48 N CA -0.494 52.574 53.050 0.030 0.000 0.932 48 N CB 0.005 38.511 38.487 0.030 0.000 1.128 48 N HN 0.536 nan 8.380 nan 0.000 0.532 49 D N -1.903 118.518 120.400 0.034 0.000 2.312 49 D HA -0.088 4.552 4.640 -0.000 0.000 0.211 49 D C 0.137 176.468 176.300 0.051 0.000 0.964 49 D CA 0.956 54.978 54.000 0.036 0.000 0.877 49 D CB -0.248 40.569 40.800 0.027 0.000 0.924 49 D HN 0.625 nan 8.370 nan 0.000 0.515 50 D N -0.689 119.752 120.400 0.067 0.000 2.325 50 D HA 0.134 4.774 4.640 -0.000 0.000 0.225 50 D C 1.296 177.713 176.300 0.194 0.000 1.096 50 D CA 0.317 54.383 54.000 0.110 0.000 0.844 50 D CB -0.094 40.754 40.800 0.080 0.000 0.925 50 D HN 0.160 nan 8.370 nan 0.000 0.513 51 G N 0.969 109.833 108.800 0.107 0.000 2.155 51 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 51 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 51 G C 0.490 175.469 174.900 0.132 0.000 0.983 51 G CA 0.221 45.343 45.100 0.036 0.000 0.676 51 G HN 0.397 nan 8.290 nan 0.000 0.528 52 R N -1.339 119.265 120.500 0.174 0.000 2.674 52 R HA 0.680 5.020 4.340 -0.000 0.000 0.266 52 R C -0.447 175.905 176.300 0.088 0.000 1.016 52 R CA -0.254 55.947 56.100 0.168 0.000 1.062 52 R CB 1.738 32.130 30.300 0.154 0.000 1.142 52 R HN 0.273 nan 8.270 nan 0.000 0.517 53 C N 3.491 122.837 119.300 0.077 0.000 2.814 53 C HA 0.450 4.910 4.460 -0.000 0.000 0.269 53 C C -2.418 172.593 174.990 0.034 0.000 1.090 53 C CA -2.047 56.993 59.018 0.036 0.000 1.492 53 C CB -0.149 27.596 27.740 0.008 0.000 1.825 53 C HN 0.600 nan 8.230 nan 0.000 0.442 54 P HA 0.382 nan 4.420 nan 0.000 0.274 54 P C 0.634 177.940 177.300 0.011 0.000 1.237 54 P CA 1.056 64.171 63.100 0.025 0.000 0.793 54 P CB 0.504 32.216 31.700 0.020 0.000 0.977 55 G N 0.776 109.581 108.800 0.007 0.000 2.272 55 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 55 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 55 G C 0.633 175.528 174.900 -0.008 0.000 1.067 55 G CA 0.128 45.228 45.100 -0.001 0.000 0.902 55 G HN 0.479 nan 8.290 nan 0.000 0.500 56 L N -1.360 119.854 121.223 -0.016 0.000 2.093 56 L HA 0.359 4.699 4.340 -0.000 0.000 0.208 56 L C 1.491 178.357 176.870 -0.007 0.000 1.085 56 L CA 1.290 56.119 54.840 -0.019 0.000 0.755 56 L CB 0.077 42.119 42.059 -0.028 0.000 0.904 56 L HN 0.556 nan 8.230 nan 0.000 0.435 57 I N -1.523 119.034 120.570 -0.021 0.000 2.842 57 I HA 0.140 4.310 4.170 -0.000 0.000 0.297 57 I C -0.143 175.973 176.117 -0.002 0.000 1.380 57 I CA -0.587 60.720 61.300 0.012 0.000 1.018 57 I CB 2.337 40.362 38.000 0.041 0.000 1.311 57 I HN -0.088 nan 8.210 nan 0.000 0.439 58 T N 1.874 116.451 114.554 0.038 0.000 2.849 58 T HA 0.282 4.632 4.350 -0.000 0.000 0.284 58 T C 0.906 175.648 174.700 0.071 0.000 1.004 58 T CA -0.443 61.680 62.100 0.040 0.000 1.021 58 T CB 1.626 70.522 68.868 0.047 0.000 1.013 58 T HN 0.659 nan 8.240 nan 0.000 0.527 59 K N 0.869 121.309 120.400 0.067 0.000 2.074 59 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 59 K C 1.968 178.661 176.600 0.154 0.000 1.048 59 K CA 1.917 58.273 56.287 0.115 0.000 0.926 59 K CB -0.616 31.937 32.500 0.087 0.000 0.713 59 K HN 0.798 nan 8.250 nan 0.000 0.444 60 E N -0.495 119.770 120.200 0.109 0.000 2.204 60 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 60 E C 1.501 178.167 176.600 0.111 0.000 0.989 60 E CA 1.061 57.519 56.400 0.096 0.000 0.824 60 E CB -0.168 29.570 29.700 0.065 0.000 0.756 60 E HN 0.311 nan 8.360 nan 0.000 0.477 61 N N -0.400 118.379 118.700 0.133 0.000 2.463 61 N HA -0.047 4.693 4.740 -0.000 0.000 0.181 61 N C -0.559 175.104 175.510 0.254 0.000 1.078 61 N CA 0.023 53.166 53.050 0.155 0.000 0.902 61 N CB 0.084 38.652 38.487 0.136 0.000 0.970 61 N HN 0.011 nan 8.380 nan 0.000 0.451 62 F N 2.855 122.854 119.950 0.083 0.000 2.619 62 F HA 0.254 4.781 4.527 -0.000 0.000 0.350 62 F C 0.183 176.049 175.800 0.111 0.000 1.259 62 F CA -1.257 56.792 58.000 0.083 0.000 1.204 62 F CB -0.730 38.281 39.000 0.018 0.000 1.556 62 F HN -0.054 nan 8.300 nan 0.000 0.650 63 I N 1.318 121.886 120.570 -0.003 0.000 2.793 63 I HA 0.795 4.965 4.170 -0.000 0.000 0.313 63 I C 0.223 176.249 176.117 -0.151 0.000 0.998 63 I CA -1.319 59.933 61.300 -0.081 0.000 1.140 63 I CB 1.223 39.216 38.000 -0.012 0.000 1.327 63 I HN 0.361 nan 8.210 nan 0.000 0.491 64 A N 2.795 125.529 122.820 -0.143 0.000 2.531 64 A HA 0.617 4.937 4.320 -0.000 0.000 0.236 64 A C 0.522 178.062 177.584 -0.074 0.000 1.062 64 A CA 0.796 52.763 52.037 -0.116 0.000 0.760 64 A CB -0.786 18.166 19.000 -0.080 0.000 0.995 64 A HN 1.502 nan 8.150 nan 0.000 0.501 65 G N -0.590 108.181 108.800 -0.048 0.000 2.345 65 G HA2 0.454 4.414 3.960 -0.000 0.000 0.285 65 G HA3 0.454 4.414 3.960 -0.000 0.000 0.285 65 G C -1.370 173.467 174.900 -0.105 0.000 1.297 65 G CA -0.123 44.900 45.100 -0.130 0.000 0.875 65 G HN 1.271 nan 8.290 nan 0.000 0.506 66 V N 0.777 120.557 119.914 -0.223 0.000 2.394 66 V HA 0.643 4.763 4.120 -0.000 0.000 0.282 66 V C -0.766 175.181 176.094 -0.244 0.000 1.031 66 V CA -0.421 61.791 62.300 -0.147 0.000 0.881 66 V CB 0.696 32.462 31.823 -0.096 0.000 0.982 66 V HN 0.592 nan 8.190 nan 0.000 0.451 67 Y N 2.830 122.915 120.300 -0.358 0.000 2.549 67 Y HA 0.660 5.210 4.550 -0.000 0.000 0.339 67 Y C 0.188 175.769 175.900 -0.531 0.000 1.053 67 Y CA -0.826 56.998 58.100 -0.459 0.000 1.105 67 Y CB 2.099 40.063 38.460 -0.827 0.000 1.258 67 Y HN 0.461 nan 8.280 nan 0.000 0.478 68 K N 2.499 122.795 120.400 -0.173 0.000 2.507 68 K HA 0.535 4.855 4.320 -0.000 0.000 0.251 68 K C -1.688 174.893 176.600 -0.031 0.000 0.943 68 K CA -0.492 55.636 56.287 -0.265 0.000 0.794 68 K CB 1.186 33.168 32.500 -0.863 0.000 1.188 68 K HN 0.725 nan 8.250 nan 0.000 0.428 69 M N 3.506 123.176 119.600 0.117 0.000 2.227 69 M HA 0.389 4.869 4.480 -0.000 0.000 0.335 69 M C -0.528 175.714 176.300 -0.096 0.000 1.053 69 M CA -0.672 54.626 55.300 -0.003 0.000 0.973 69 M CB 1.803 34.418 32.600 0.025 0.000 1.623 69 M HN 0.407 nan 8.290 nan 0.000 0.434 70 R N 3.292 123.656 120.500 -0.227 0.000 2.387 70 R HA 0.552 4.892 4.340 -0.000 0.000 0.314 70 R C -1.878 174.247 176.300 -0.291 0.000 0.958 70 R CA -0.306 55.711 56.100 -0.139 0.000 0.846 70 R CB 0.978 31.198 30.300 -0.134 0.000 1.147 70 R HN 0.541 nan 8.270 nan 0.000 0.447 71 F N 2.538 122.464 119.950 -0.040 0.000 2.427 71 F HA 0.257 4.784 4.527 -0.000 0.000 0.346 71 F C 0.586 176.378 175.800 -0.012 0.000 1.120 71 F CA -0.820 57.142 58.000 -0.063 0.000 1.033 71 F CB 1.692 40.612 39.000 -0.133 0.000 1.126 71 F HN 0.276 nan 8.300 nan 0.000 0.462 72 E N 2.320 122.601 120.200 0.134 0.000 1.852 72 E HA 0.028 4.378 4.350 -0.000 0.000 0.276 72 E C 1.240 177.946 176.600 0.177 0.000 1.163 72 E CA 0.075 56.562 56.400 0.145 0.000 1.117 72 E CB 0.222 29.973 29.700 0.085 0.000 1.124 72 E HN 0.762 nan 8.360 nan 0.000 0.458 73 T N -2.139 112.533 114.554 0.197 0.000 2.942 73 T HA -0.063 4.287 4.350 -0.000 0.000 0.265 73 T C 1.896 176.813 174.700 0.361 0.000 1.062 73 T CA 0.816 63.059 62.100 0.239 0.000 1.139 73 T CB 0.001 68.990 68.868 0.202 0.000 0.883 73 T HN 0.322 nan 8.240 nan 0.000 0.468 74 G N 1.697 110.660 108.800 0.273 0.000 2.421 74 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 74 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 74 G C 1.710 176.738 174.900 0.213 0.000 1.171 74 G CA 0.686 45.928 45.100 0.238 0.000 0.775 74 G HN 0.512 nan 8.290 nan 0.000 0.543 75 K N -0.767 119.738 120.400 0.174 0.000 2.063 75 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 75 K C 2.185 178.855 176.600 0.116 0.000 1.048 75 K CA 1.358 57.719 56.287 0.124 0.000 0.928 75 K CB -0.378 32.181 32.500 0.098 0.000 0.713 75 K HN 0.410 nan 8.250 nan 0.000 0.442 76 Y N -0.054 120.249 120.300 0.005 0.000 2.128 76 Y HA -0.287 4.263 4.550 -0.000 0.000 0.284 76 Y C 1.732 177.550 175.900 -0.137 0.000 1.154 76 Y CA 1.720 59.750 58.100 -0.116 0.000 1.149 76 Y CB -0.447 37.886 38.460 -0.212 0.000 0.976 76 Y HN 0.119 nan 8.280 nan 0.000 0.505 77 W N 0.478 121.793 121.300 0.026 0.000 2.436 77 W HA -0.098 4.562 4.660 -0.000 0.000 0.284 77 W C 2.313 178.771 176.519 -0.103 0.000 1.225 77 W CA 1.240 58.529 57.345 -0.095 0.000 1.271 77 W CB -0.436 29.034 29.460 0.016 0.000 1.114 77 W HN 0.175 nan 8.180 nan 0.000 0.559 78 D N 0.179 120.672 120.400 0.156 0.000 2.144 78 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 78 D C 2.129 178.442 176.300 0.022 0.000 0.984 78 D CA 1.781 55.834 54.000 0.088 0.000 0.834 78 D CB -0.364 40.481 40.800 0.075 0.000 0.955 78 D HN -0.000 nan 8.370 nan 0.000 0.465 79 A N -0.208 122.589 122.820 -0.038 0.000 2.119 79 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 79 A C 2.105 179.621 177.584 -0.113 0.000 1.153 79 A CA 0.480 52.472 52.037 -0.075 0.000 0.692 79 A CB -0.488 18.454 19.000 -0.096 0.000 0.799 79 A HN 0.381 nan 8.150 nan 0.000 0.458 80 L N -1.067 120.066 121.223 -0.151 0.000 2.611 80 L HA 0.210 4.550 4.340 -0.000 0.000 0.229 80 L C 1.520 178.402 176.870 0.020 0.000 1.137 80 L CA 0.442 55.213 54.840 -0.114 0.000 0.901 80 L CB -0.189 41.736 42.059 -0.223 0.000 1.098 80 L HN 0.531 nan 8.230 nan 0.000 0.456 81 G N 0.457 109.276 108.800 0.033 0.000 2.160 81 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.251 81 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.251 81 G C 0.027 174.976 174.900 0.083 0.000 1.008 81 G CA 0.173 45.303 45.100 0.051 0.000 0.724 81 G HN 0.494 nan 8.290 nan 0.000 0.514 82 E N -0.929 119.356 120.200 0.141 0.000 2.378 82 E HA 0.604 4.953 4.350 -0.000 0.000 0.265 82 E C -0.586 176.060 176.600 0.076 0.000 0.932 82 E CA -0.793 55.671 56.400 0.107 0.000 0.795 82 E CB 1.556 31.315 29.700 0.098 0.000 1.296 82 E HN 0.035 nan 8.360 nan 0.000 0.438 83 T N 0.091 114.621 114.554 -0.040 0.000 2.922 83 T HA 0.298 4.648 4.350 -0.000 0.000 0.285 83 T C -0.957 173.567 174.700 -0.293 0.000 1.005 83 T CA -0.297 61.753 62.100 -0.083 0.000 1.061 83 T CB 0.607 69.441 68.868 -0.056 0.000 1.007 83 T HN 0.496 nan 8.240 nan 0.000 0.502 84 C N 4.961 124.120 119.300 -0.234 0.000 2.563 84 C HA 0.554 5.014 4.460 -0.000 0.000 0.314 84 C C 1.407 176.222 174.990 -0.292 0.000 1.199 84 C CA -0.968 57.821 59.018 -0.382 0.000 1.564 84 C CB -0.063 27.660 27.740 -0.028 0.000 2.173 84 C HN 1.026 nan 8.230 nan 0.000 0.485 85 F N 3.193 122.722 119.950 -0.702 0.000 2.216 85 F HA 0.165 4.692 4.527 -0.000 0.000 0.300 85 F C 0.195 175.624 175.800 -0.618 0.000 1.085 85 F CA 1.110 58.696 58.000 -0.689 0.000 1.326 85 F CB -0.228 38.218 39.000 -0.923 0.000 1.027 85 F HN 0.681 nan 8.300 nan 0.000 0.497 86 Y N 1.367 121.616 120.300 -0.085 0.000 2.331 86 Y HA 0.322 4.872 4.550 -0.000 0.000 0.338 86 Y C -1.376 174.433 175.900 -0.152 0.000 0.976 86 Y CA -3.141 54.847 58.100 -0.185 0.000 1.137 86 Y CB 0.215 38.625 38.460 -0.084 0.000 1.172 86 Y HN -0.160 nan 8.280 nan 0.000 0.478 87 P HA -0.121 nan 4.420 nan 0.000 0.219 87 P C -0.800 176.570 177.300 0.116 0.000 1.150 87 P CA 1.541 64.631 63.100 -0.017 0.000 0.814 87 P CB 0.264 31.940 31.700 -0.041 0.000 0.787 88 Y N -4.594 115.739 120.300 0.056 0.000 2.689 88 Y HA 0.641 5.191 4.550 -0.000 0.000 0.333 88 Y C -1.539 174.337 175.900 -0.041 0.000 1.208 88 Y CA -1.691 56.424 58.100 0.024 0.000 1.055 88 Y CB 0.624 39.088 38.460 0.007 0.000 1.304 88 Y HN -0.415 nan 8.280 nan 0.000 0.455 89 V N 1.736 121.703 119.914 0.088 0.000 2.483 89 V HA 0.372 4.492 4.120 -0.000 0.000 0.297 89 V C -0.921 175.265 176.094 0.153 0.000 1.027 89 V CA -0.811 61.410 62.300 -0.132 0.000 0.855 89 V CB 1.609 33.068 31.823 -0.606 0.000 0.995 89 V HN 0.796 nan 8.190 nan 0.000 0.424 90 E N 5.168 125.453 120.200 0.141 0.000 2.113 90 E HA 0.534 4.884 4.350 -0.000 0.000 0.273 90 E C -1.067 175.613 176.600 0.135 0.000 0.924 90 E CA -0.450 56.022 56.400 0.121 0.000 0.764 90 E CB 2.338 32.058 29.700 0.033 0.000 1.104 90 E HN 0.540 nan 8.360 nan 0.000 0.406 91 I N 3.386 124.088 120.570 0.220 0.000 2.321 91 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 91 I C -0.430 175.874 176.117 0.311 0.000 0.998 91 I CA -0.859 60.601 61.300 0.268 0.000 1.227 91 I CB 1.384 39.583 38.000 0.331 0.000 1.368 91 I HN 0.164 nan 8.210 nan 0.000 0.466 92 V N 7.518 127.581 119.914 0.249 0.000 2.435 92 V HA 0.551 4.671 4.120 -0.000 0.000 0.290 92 V C -0.490 175.787 176.094 0.306 0.000 1.030 92 V CA -0.568 61.839 62.300 0.178 0.000 0.881 92 V CB 1.180 33.074 31.823 0.118 0.000 0.983 92 V HN 0.586 nan 8.190 nan 0.000 0.445 93 F N 0.978 121.025 119.950 0.162 0.000 2.619 93 F HA 0.769 5.296 4.527 -0.000 0.000 0.308 93 F C -0.448 175.438 175.800 0.144 0.000 1.097 93 F CA -0.868 57.212 58.000 0.132 0.000 0.953 93 F CB 1.434 40.496 39.000 0.104 0.000 1.287 93 F HN 0.248 nan 8.300 nan 0.000 0.446 94 T N 4.326 119.015 114.554 0.224 0.000 2.795 94 T HA 0.587 4.937 4.350 -0.000 0.000 0.282 94 T C -0.391 174.372 174.700 0.105 0.000 0.980 94 T CA -0.422 61.746 62.100 0.113 0.000 1.012 94 T CB 0.969 69.894 68.868 0.095 0.000 0.936 94 T HN 0.434 nan 8.240 nan 0.000 0.457 95 I N 4.247 124.832 120.570 0.024 0.000 2.330 95 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 95 I C 1.464 177.542 176.117 -0.064 0.000 1.001 95 I CA -0.473 60.746 61.300 -0.135 0.000 1.193 95 I CB 1.147 38.929 38.000 -0.364 0.000 1.345 95 I HN 0.799 nan 8.210 nan 0.000 0.461 96 T N 1.065 115.623 114.554 0.006 0.000 2.969 96 T HA 0.128 4.478 4.350 -0.000 0.000 0.250 96 T C 0.687 175.411 174.700 0.040 0.000 1.021 96 T CA -0.034 62.078 62.100 0.019 0.000 1.003 96 T CB 0.259 69.155 68.868 0.047 0.000 1.040 96 T HN 0.396 nan 8.240 nan 0.000 0.492 97 N N 1.054 119.823 118.700 0.115 0.000 2.443 97 N HA 0.315 5.055 4.740 -0.000 0.000 0.269 97 N C -0.354 175.294 175.510 0.229 0.000 0.985 97 N CA -0.168 52.975 53.050 0.155 0.000 0.921 97 N CB 1.886 40.482 38.487 0.181 0.000 1.195 97 N HN 0.056 nan 8.380 nan 0.000 0.492 98 T N 1.041 115.674 114.554 0.132 0.000 3.092 98 T HA 0.176 4.526 4.350 -0.000 0.000 0.258 98 T C 0.580 175.445 174.700 0.274 0.000 1.031 98 T CA 0.162 62.357 62.100 0.158 0.000 0.925 98 T CB 0.148 68.984 68.868 -0.053 0.000 1.036 98 T HN 0.445 nan 8.240 nan 0.000 0.544 99 S N 0.920 116.743 115.700 0.205 0.000 2.535 99 S HA 0.266 4.736 4.470 -0.000 0.000 0.214 99 S C 0.649 175.335 174.600 0.143 0.000 0.980 99 S CA -0.182 58.112 58.200 0.157 0.000 0.907 99 S CB 0.374 63.633 63.200 0.098 0.000 0.790 99 S HN 0.554 nan 8.310 nan 0.000 0.510 100 Q N 0.814 120.713 119.800 0.165 0.000 2.205 100 Q HA 0.276 4.616 4.340 -0.000 0.000 0.249 100 Q C -0.411 175.596 176.000 0.011 0.000 0.948 100 Q CA -0.596 55.211 55.803 0.007 0.000 0.895 100 Q CB 0.842 29.457 28.738 -0.205 0.000 1.249 100 Q HN 0.329 nan 8.270 nan 0.000 0.458 101 H N 1.261 120.245 119.070 -0.143 0.000 2.683 101 H HA 0.119 4.675 4.556 -0.000 0.000 0.339 101 H C -1.355 173.796 175.328 -0.296 0.000 1.081 101 H CA 0.348 56.313 56.048 -0.138 0.000 1.432 101 H CB 0.322 30.023 29.762 -0.101 0.000 1.462 101 H HN 0.524 nan 8.280 nan 0.000 0.557 102 Y N 4.058 124.034 120.300 -0.541 0.000 2.338 102 Y HA 0.153 4.703 4.550 -0.000 0.000 0.328 102 Y C 0.317 176.083 175.900 -0.223 0.000 0.965 102 Y CA -0.615 57.346 58.100 -0.232 0.000 1.208 102 Y CB 0.782 39.163 38.460 -0.131 0.000 1.132 102 Y HN 0.595 nan 8.280 nan 0.000 0.469 103 H N 3.501 122.590 119.070 0.032 0.000 2.488 103 H HA 0.579 5.135 4.556 -0.000 0.000 0.322 103 H C -1.346 173.972 175.328 -0.018 0.000 1.078 103 H CA -0.530 55.553 56.048 0.058 0.000 1.260 103 H CB 1.321 31.152 29.762 0.116 0.000 1.425 103 H HN 0.502 nan 8.280 nan 0.000 0.471 104 V N 9.115 128.789 119.914 -0.400 0.000 2.380 104 V HA 0.195 4.315 4.120 -0.000 0.000 0.268 104 V C -2.266 173.660 176.094 -0.280 0.000 1.008 104 V CA -1.168 60.934 62.300 -0.330 0.000 0.823 104 V CB 1.031 32.599 31.823 -0.425 0.000 1.053 104 V HN 0.711 nan 8.190 nan 0.000 0.446 105 P HA 0.547 nan 4.420 nan 0.000 0.281 105 P C -1.216 175.922 177.300 -0.269 0.000 1.281 105 P CA -0.746 62.205 63.100 -0.248 0.000 0.811 105 P CB 2.481 34.100 31.700 -0.134 0.000 1.154 106 L N 0.954 121.967 121.223 -0.351 0.000 2.439 106 L HA 0.491 4.831 4.340 -0.000 0.000 0.270 106 L C -1.406 175.291 176.870 -0.288 0.000 0.972 106 L CA -0.888 53.664 54.840 -0.480 0.000 0.836 106 L CB 1.390 42.829 42.059 -1.032 0.000 1.255 106 L HN 0.155 nan 8.230 nan 0.000 0.404 107 L N 5.767 126.900 121.223 -0.151 0.000 2.282 107 L HA 0.779 5.118 4.340 -0.000 0.000 0.288 107 L C -1.576 175.288 176.870 -0.010 0.000 1.033 107 L CA -0.182 54.619 54.840 -0.066 0.000 0.807 107 L CB 1.449 43.505 42.059 -0.006 0.000 1.209 107 L HN 0.714 nan 8.230 nan 0.000 0.423 108 L N 4.855 126.094 121.223 0.027 0.000 2.436 108 L HA 0.811 5.151 4.340 -0.000 0.000 0.268 108 L C -0.355 176.700 176.870 0.309 0.000 0.974 108 L CA 0.260 55.189 54.840 0.148 0.000 0.826 108 L CB 2.144 44.233 42.059 0.049 0.000 1.291 108 L HN 0.844 nan 8.230 nan 0.000 0.406 109 S N 3.755 119.671 115.700 0.359 0.000 2.837 109 S HA 0.611 5.081 4.470 -0.000 0.000 0.314 109 S C 0.795 175.497 174.600 0.170 0.000 1.098 109 S CA -0.767 57.662 58.200 0.382 0.000 0.903 109 S CB 1.287 64.623 63.200 0.227 0.000 1.310 109 S HN 0.658 nan 8.310 nan 0.000 0.581 110 R N -0.776 119.482 120.500 -0.404 0.000 2.189 110 R HA 0.160 4.500 4.340 -0.000 0.000 0.218 110 R C 0.220 176.045 176.300 -0.793 0.000 1.074 110 R CA 1.136 56.662 56.100 -0.958 0.000 0.991 110 R CB -0.352 29.167 30.300 -1.303 0.000 0.883 110 R HN 0.619 nan 8.270 nan 0.000 0.457 111 F N -0.489 119.465 119.950 0.007 0.000 2.724 111 F HA 0.194 4.721 4.527 -0.000 0.000 0.310 111 F C 0.287 176.245 175.800 0.263 0.000 1.107 111 F CA -0.448 57.574 58.000 0.036 0.000 1.218 111 F CB 0.854 39.770 39.000 -0.139 0.000 1.042 111 F HN -0.177 nan 8.300 nan 0.000 0.540 112 S N -0.346 115.643 115.700 0.481 0.000 2.588 112 S HA 0.761 5.231 4.470 -0.000 0.000 0.269 112 S C -1.368 173.417 174.600 0.310 0.000 1.157 112 S CA -0.667 57.748 58.200 0.359 0.000 0.824 112 S CB 2.174 65.484 63.200 0.183 0.000 1.126 112 S HN 0.232 nan 8.310 nan 0.000 0.464 113 Y N -1.248 119.035 120.300 -0.028 0.000 2.656 113 Y HA 0.865 5.415 4.550 -0.000 0.000 0.334 113 Y C -0.881 174.952 175.900 -0.110 0.000 1.179 113 Y CA -0.506 57.528 58.100 -0.109 0.000 1.050 113 Y CB 0.969 39.281 38.460 -0.247 0.000 1.308 113 Y HN 1.289 nan 8.280 nan 0.000 0.456 114 S N 0.307 116.051 115.700 0.073 0.000 2.596 114 S HA 0.817 5.287 4.470 -0.000 0.000 0.270 114 S C -1.320 173.284 174.600 0.006 0.000 1.155 114 S CA -0.493 57.705 58.200 -0.003 0.000 0.827 114 S CB 1.917 65.101 63.200 -0.027 0.000 1.130 114 S HN 1.166 nan 8.310 nan 0.000 0.467 115 T N 0.474 115.024 114.554 -0.007 0.000 2.900 115 T HA 0.785 5.135 4.350 -0.000 0.000 0.303 115 T C -1.639 173.053 174.700 -0.013 0.000 1.142 115 T CA -0.239 61.841 62.100 -0.033 0.000 1.007 115 T CB 1.849 70.695 68.868 -0.038 0.000 1.156 115 T HN 0.874 nan 8.240 nan 0.000 0.490 116 T N 3.288 117.833 114.554 -0.015 0.000 3.032 116 T HA 0.444 4.794 4.350 -0.000 0.000 0.312 116 T C -0.765 173.939 174.700 0.007 0.000 1.078 116 T CA -0.816 61.289 62.100 0.008 0.000 1.028 116 T CB 1.570 70.454 68.868 0.026 0.000 1.091 116 T HN 0.574 nan 8.240 nan 0.000 0.457 117 R N 1.823 122.335 120.500 0.019 0.000 2.484 117 R HA 0.421 4.761 4.340 -0.000 0.000 0.293 117 R C 0.214 176.553 176.300 0.064 0.000 1.023 117 R CA 0.182 56.302 56.100 0.034 0.000 1.037 117 R CB 0.120 30.464 30.300 0.074 0.000 0.951 117 R HN 0.905 nan 8.270 nan 0.000 0.418 118 G N 1.133 109.996 108.800 0.105 0.000 2.644 118 G HA2 0.436 4.396 3.960 -0.000 0.000 0.307 118 G HA3 0.436 4.396 3.960 -0.000 0.000 0.307 118 G C -1.112 173.850 174.900 0.103 0.000 1.250 118 G CA -0.397 44.780 45.100 0.128 0.000 0.996 118 G HN 0.641 nan 8.290 nan 0.000 0.489 119 S N 0.000 115.733 115.700 0.055 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.211 58.200 0.019 0.000 1.107 119 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517