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_E 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 0.000 176.885 176.870 0.024 0.000 1.165 6 L CA 0.000 54.849 54.840 0.015 0.000 0.813 6 L CB 0.000 42.065 42.059 0.009 0.000 0.961 7 S N 2.570 118.277 115.700 0.012 0.000 2.558 7 S HA 0.147 4.616 4.470 -0.000 0.000 0.293 7 S C -1.380 173.196 174.600 -0.039 0.000 1.292 7 S CA -0.525 57.652 58.200 -0.038 0.000 1.063 7 S CB 0.664 63.827 63.200 -0.060 0.000 0.831 7 S HN 0.518 nan 8.310 nan 0.000 0.499 8 P HA 0.140 nan 4.420 nan 0.000 0.245 8 P C -0.206 176.636 177.300 -0.763 0.000 1.206 8 P CA 0.087 63.001 63.100 -0.310 0.000 0.781 8 P CB 0.038 31.531 31.700 -0.345 0.000 0.994 9 L N 0.805 121.637 121.223 -0.652 0.000 2.319 9 L HA 0.496 4.836 4.340 -0.000 0.000 0.281 9 L C -0.348 176.380 176.870 -0.237 0.000 1.005 9 L CA -0.818 53.703 54.840 -0.532 0.000 0.828 9 L CB 1.563 43.294 42.059 -0.547 0.000 1.227 9 L HN -0.146 nan 8.230 nan 0.000 0.415 10 S N 2.465 118.097 115.700 -0.112 0.000 2.599 10 S HA 0.909 5.379 4.470 -0.000 0.000 0.294 10 S C -0.328 174.295 174.600 0.039 0.000 1.094 10 S CA -0.571 57.701 58.200 0.120 0.000 0.931 10 S CB 2.005 65.453 63.200 0.412 0.000 1.093 10 S HN 0.747 nan 8.310 nan 0.000 0.488 11 T N -0.222 114.363 114.554 0.052 0.000 2.865 11 T HA 0.547 4.896 4.350 -0.000 0.000 0.294 11 T C -2.037 172.752 174.700 0.148 0.000 1.119 11 T CA -0.513 61.555 62.100 -0.054 0.000 1.007 11 T CB 1.467 70.365 68.868 0.050 0.000 1.225 11 T HN 0.867 nan 8.240 nan 0.000 0.515 12 H N 0.831 119.884 119.070 -0.027 0.000 3.042 12 H HA 0.559 5.115 4.556 -0.000 0.000 0.345 12 H C -1.886 173.442 175.328 -0.001 0.000 1.052 12 H CA -0.611 55.475 56.048 0.063 0.000 1.311 12 H CB 1.528 31.403 29.762 0.189 0.000 1.810 12 H HN 0.405 nan 8.280 nan 0.000 0.505 13 V N 6.733 126.538 119.914 -0.181 0.000 2.370 13 V HA 0.281 4.401 4.120 -0.000 0.000 0.283 13 V C -0.046 175.761 176.094 -0.478 0.000 1.023 13 V CA -0.617 61.499 62.300 -0.307 0.000 0.857 13 V CB 1.557 33.255 31.823 -0.208 0.000 0.985 13 V HN 0.531 nan 8.190 nan 0.000 0.443 14 L N 4.733 125.697 121.223 -0.433 0.000 2.325 14 L HA 0.543 4.883 4.340 -0.000 0.000 0.281 14 L C -0.151 176.621 176.870 -0.163 0.000 1.004 14 L CA -0.475 54.178 54.840 -0.312 0.000 0.823 14 L CB 1.711 43.607 42.059 -0.272 0.000 1.236 14 L HN 0.654 nan 8.230 nan 0.000 0.415 15 N N 3.632 122.281 118.700 -0.085 0.000 2.402 15 N HA 0.160 4.900 4.740 -0.000 0.000 0.252 15 N C 0.461 176.032 175.510 0.102 0.000 1.118 15 N CA 0.198 53.270 53.050 0.037 0.000 0.945 15 N CB 1.837 40.370 38.487 0.078 0.000 1.147 15 N HN 0.746 nan 8.380 nan 0.000 0.495 16 A N 3.709 126.609 122.820 0.134 0.000 2.067 16 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 16 A C 1.955 179.630 177.584 0.152 0.000 1.156 16 A CA 1.153 53.261 52.037 0.117 0.000 0.683 16 A CB -0.320 18.743 19.000 0.105 0.000 0.808 16 A HN 0.705 nan 8.150 nan 0.000 0.455 17 A N -0.788 122.174 122.820 0.237 0.000 2.014 17 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 17 A C 1.965 179.664 177.584 0.191 0.000 1.163 17 A CA 1.525 53.701 52.037 0.231 0.000 0.652 17 A CB -0.216 18.988 19.000 0.339 0.000 0.808 17 A HN 0.609 nan 8.150 nan 0.000 0.449 18 Q N -2.468 117.446 119.800 0.189 0.000 2.245 18 Q HA 0.291 4.631 4.340 -0.000 0.000 0.236 18 Q C 0.814 176.871 176.000 0.095 0.000 0.842 18 Q CA 0.261 56.147 55.803 0.139 0.000 0.945 18 Q CB 0.756 29.583 28.738 0.149 0.000 1.122 18 Q HN 0.794 nan 8.270 nan 0.000 0.506 19 G N 1.897 110.749 108.800 0.086 0.000 2.246 19 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.273 19 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.273 19 G C 0.015 174.949 174.900 0.056 0.000 1.055 19 G CA 0.538 45.676 45.100 0.063 0.000 0.851 19 G HN 0.430 nan 8.290 nan 0.000 0.500 20 V N -4.220 115.727 119.914 0.055 0.000 3.049 20 V HA 0.921 5.041 4.120 -0.000 0.000 0.309 20 V C -2.557 173.559 176.094 0.036 0.000 1.148 20 V CA -2.847 59.484 62.300 0.052 0.000 0.990 20 V CB 2.299 34.154 31.823 0.053 0.000 1.039 20 V HN 0.039 nan 8.190 nan 0.000 0.430 21 P HA 0.294 nan 4.420 nan 0.000 0.269 21 P C 0.315 177.621 177.300 0.010 0.000 1.215 21 P CA 0.467 63.589 63.100 0.035 0.000 0.780 21 P CB 0.519 32.289 31.700 0.116 0.000 0.898 22 G N 1.864 110.618 108.800 -0.076 0.000 2.915 22 G HA2 0.432 4.392 3.960 -0.000 0.000 0.298 22 G HA3 0.432 4.392 3.960 -0.000 0.000 0.298 22 G C 0.250 175.156 174.900 0.011 0.000 0.837 22 G CA -0.178 44.853 45.100 -0.115 0.000 1.752 22 G HN 0.661 nan 8.290 nan 0.000 0.526 23 A N 2.644 125.535 122.820 0.119 0.000 2.483 23 A HA 0.397 4.717 4.320 -0.000 0.000 0.238 23 A C 1.112 178.776 177.584 0.133 0.000 1.070 23 A CA 0.169 52.267 52.037 0.100 0.000 0.770 23 A CB -0.169 18.872 19.000 0.069 0.000 1.008 23 A HN 1.022 nan 8.150 nan 0.000 0.497 24 N N -1.261 117.487 118.700 0.079 0.000 2.747 24 N HA -0.173 4.567 4.740 -0.000 0.000 0.249 24 N C -0.304 175.270 175.510 0.106 0.000 1.107 24 N CA 0.928 54.019 53.050 0.069 0.000 0.707 24 N CB -1.326 37.188 38.487 0.045 0.000 1.054 24 N HN 0.801 nan 8.380 nan 0.000 0.555 25 M N 0.962 120.618 119.600 0.095 0.000 2.233 25 M HA 0.199 4.679 4.480 -0.000 0.000 0.355 25 M C -0.233 176.083 176.300 0.027 0.000 1.191 25 M CA -0.091 55.255 55.300 0.076 0.000 1.101 25 M CB 0.812 33.382 32.600 -0.050 0.000 1.592 25 M HN 0.036 nan 8.290 nan 0.000 0.461 26 T N 6.102 120.670 114.554 0.024 0.000 2.832 26 T HA 0.466 4.816 4.350 -0.000 0.000 0.296 26 T C -0.196 174.458 174.700 -0.077 0.000 0.968 26 T CA -0.093 61.994 62.100 -0.022 0.000 1.107 26 T CB 0.189 69.047 68.868 -0.017 0.000 0.916 26 T HN 0.507 nan 8.240 nan 0.000 0.517 27 I N 3.173 123.659 120.570 -0.139 0.000 2.498 27 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 27 I C -0.744 175.233 176.117 -0.234 0.000 1.032 27 I CA -1.034 60.096 61.300 -0.283 0.000 1.073 27 I CB 2.135 39.941 38.000 -0.323 0.000 1.251 27 I HN 0.268 nan 8.210 nan 0.000 0.426 28 V N 6.593 126.354 119.914 -0.254 0.000 2.487 28 V HA 0.384 4.504 4.120 -0.000 0.000 0.298 28 V C -0.474 175.491 176.094 -0.216 0.000 1.028 28 V CA -0.671 61.497 62.300 -0.219 0.000 0.860 28 V CB 2.266 33.986 31.823 -0.172 0.000 0.991 28 V HN 0.422 nan 8.190 nan 0.000 0.427 29 L N 5.308 126.396 121.223 -0.225 0.000 2.282 29 L HA 0.693 5.032 4.340 -0.000 0.000 0.288 29 L C -0.517 176.241 176.870 -0.187 0.000 1.033 29 L CA 0.419 55.200 54.840 -0.099 0.000 0.807 29 L CB 0.913 42.968 42.059 -0.007 0.000 1.209 29 L HN 0.720 nan 8.230 nan 0.000 0.423 30 H N 3.220 122.298 119.070 0.012 0.000 2.834 30 H HA 0.722 5.278 4.556 -0.000 0.000 0.369 30 H C -0.917 174.480 175.328 0.115 0.000 1.174 30 H CA -0.883 55.208 56.048 0.072 0.000 1.165 30 H CB 1.522 31.322 29.762 0.064 0.000 1.820 30 H HN 0.508 nan 8.280 nan 0.000 0.558 31 R N 1.706 122.337 120.500 0.219 0.000 2.575 31 R HA 0.341 4.680 4.340 -0.000 0.000 0.293 31 R C -1.404 174.838 176.300 -0.097 0.000 0.983 31 R CA -1.117 54.891 56.100 -0.152 0.000 0.887 31 R CB 1.543 31.570 30.300 -0.455 0.000 1.184 31 R HN 0.527 nan 8.270 nan 0.000 0.445 32 L N 3.314 124.304 121.223 -0.387 0.000 2.453 32 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 32 L C -0.194 176.402 176.870 -0.456 0.000 1.182 32 L CA 0.609 54.976 54.840 -0.790 0.000 0.858 32 L CB 0.656 42.066 42.059 -1.082 0.000 1.120 32 L HN 0.553 nan 8.230 nan 0.000 0.474 33 D N 7.008 127.169 120.400 -0.397 0.000 2.352 33 D HA 0.147 4.787 4.640 -0.000 0.000 0.245 33 D C -1.741 174.407 176.300 -0.254 0.000 1.224 33 D CA -1.611 52.234 54.000 -0.258 0.000 0.879 33 D CB 1.472 42.157 40.800 -0.191 0.000 1.057 33 D HN 0.418 nan 8.370 nan 0.000 0.491 34 P HA -0.098 nan 4.420 nan 0.000 0.231 34 P C 1.270 178.488 177.300 -0.136 0.000 1.158 34 P CA 0.312 63.306 63.100 -0.176 0.000 0.763 34 P CB 0.621 32.235 31.700 -0.143 0.000 0.805 35 V N 0.346 120.186 119.914 -0.123 0.000 2.365 35 V HA -0.060 4.060 4.120 -0.000 0.000 0.232 35 V C 1.804 177.839 176.094 -0.099 0.000 1.065 35 V CA 1.576 63.819 62.300 -0.096 0.000 1.054 35 V CB -1.323 30.455 31.823 -0.075 0.000 0.685 35 V HN 0.229 nan 8.190 nan 0.000 0.480 36 S N 1.142 116.782 115.700 -0.100 0.000 2.634 36 S HA 0.073 4.542 4.470 -0.000 0.000 0.254 36 S C 0.697 175.210 174.600 -0.146 0.000 1.299 36 S CA 0.281 58.420 58.200 -0.101 0.000 0.974 36 S CB 0.612 63.760 63.200 -0.087 0.000 1.001 36 S HN 0.724 nan 8.310 nan 0.000 0.584 37 S N -0.842 114.764 115.700 -0.158 0.000 2.525 37 S HA 0.584 5.054 4.470 -0.000 0.000 0.242 37 S C 0.165 174.566 174.600 -0.331 0.000 1.164 37 S CA -0.451 57.600 58.200 -0.249 0.000 1.154 37 S CB -0.755 62.315 63.200 -0.217 0.000 0.875 37 S HN 1.050 nan 8.310 nan 0.000 0.482 38 A N 0.921 123.588 122.820 -0.255 0.000 2.351 38 A HA 0.558 4.878 4.320 -0.000 0.000 0.257 38 A C -0.512 176.891 177.584 -0.302 0.000 1.087 38 A CA -0.657 51.263 52.037 -0.196 0.000 0.798 38 A CB 0.079 19.030 19.000 -0.083 0.000 1.033 38 A HN 0.773 nan 8.150 nan 0.000 0.488 39 W N 2.028 123.294 121.300 -0.057 0.000 2.342 39 W HA 0.287 4.947 4.660 -0.000 0.000 0.310 39 W C -0.122 176.427 176.519 0.051 0.000 1.128 39 W CA -0.420 56.900 57.345 -0.042 0.000 1.322 39 W CB 0.723 30.100 29.460 -0.139 0.000 1.251 39 W HN 0.562 nan 8.180 nan 0.000 0.439 40 N N 4.406 123.249 118.700 0.239 0.000 2.434 40 N HA 0.291 5.030 4.740 -0.000 0.000 0.272 40 N C -0.048 175.545 175.510 0.139 0.000 1.040 40 N CA -0.352 52.784 53.050 0.144 0.000 0.956 40 N CB 1.339 39.847 38.487 0.034 0.000 1.108 40 N HN 0.248 nan 8.380 nan 0.000 0.481 41 I N 2.692 123.290 120.570 0.046 0.000 2.588 41 I HA -0.092 4.078 4.170 -0.000 0.000 0.283 41 I C 1.017 177.078 176.117 -0.094 0.000 1.119 41 I CA -0.214 60.982 61.300 -0.174 0.000 1.419 41 I CB 0.844 38.722 38.000 -0.204 0.000 1.394 41 I HN 0.312 nan 8.210 nan 0.000 0.562 42 L N 4.032 125.188 121.223 -0.111 0.000 2.347 42 L HA 0.199 4.539 4.340 -0.000 0.000 0.196 42 L C 0.878 177.715 176.870 -0.054 0.000 1.072 42 L CA 1.250 56.070 54.840 -0.033 0.000 0.817 42 L CB -0.287 41.796 42.059 0.039 0.000 1.029 42 L HN 0.690 nan 8.230 nan 0.000 0.478 43 T N -1.100 113.396 114.554 -0.098 0.000 2.932 43 T HA 0.497 4.847 4.350 -0.000 0.000 0.318 43 T C -0.969 173.655 174.700 -0.126 0.000 1.265 43 T CA -0.264 61.785 62.100 -0.086 0.000 1.036 43 T CB 1.420 70.258 68.868 -0.050 0.000 1.209 43 T HN 0.169 nan 8.240 nan 0.000 0.484 44 T N 1.109 115.601 114.554 -0.103 0.000 2.824 44 T HA 0.831 5.181 4.350 -0.000 0.000 0.282 44 T C 0.229 174.881 174.700 -0.080 0.000 0.993 44 T CA -0.182 61.853 62.100 -0.108 0.000 0.967 44 T CB 1.261 70.067 68.868 -0.104 0.000 0.960 44 T HN 0.987 nan 8.240 nan 0.000 0.441 45 G N 1.990 110.739 108.800 -0.086 0.000 2.818 45 G HA2 0.785 4.744 3.960 -0.000 0.000 0.286 45 G HA3 0.785 4.744 3.960 -0.000 0.000 0.286 45 G C -1.469 173.399 174.900 -0.054 0.000 1.364 45 G CA -1.131 43.931 45.100 -0.063 0.000 0.938 45 G HN 0.907 nan 8.290 nan 0.000 0.490 46 I N 0.696 121.247 120.570 -0.033 0.000 2.607 46 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 46 I C 0.258 176.374 176.117 -0.002 0.000 1.129 46 I CA -0.878 60.413 61.300 -0.016 0.000 1.042 46 I CB 2.579 40.575 38.000 -0.006 0.000 1.242 46 I HN 0.653 nan 8.210 nan 0.000 0.421 47 T N 1.353 115.913 114.554 0.011 0.000 2.916 47 T HA 0.183 4.533 4.350 -0.000 0.000 0.303 47 T C 0.200 174.920 174.700 0.034 0.000 1.025 47 T CA -0.725 61.392 62.100 0.029 0.000 1.142 47 T CB 0.488 69.380 68.868 0.040 0.000 0.947 47 T HN 0.659 nan 8.240 nan 0.000 0.544 48 N N 2.060 120.782 118.700 0.036 0.000 2.328 48 N HA 0.093 4.833 4.740 -0.000 0.000 0.277 48 N C 0.462 175.998 175.510 0.043 0.000 1.286 48 N CA -0.581 52.488 53.050 0.032 0.000 0.949 48 N CB -0.112 38.390 38.487 0.024 0.000 1.136 48 N HN 0.536 nan 8.380 nan 0.000 0.550 49 D N -1.542 118.879 120.400 0.035 0.000 2.309 49 D HA -0.125 4.515 4.640 -0.000 0.000 0.212 49 D C 0.172 176.505 176.300 0.054 0.000 0.968 49 D CA 1.139 55.163 54.000 0.039 0.000 0.882 49 D CB -0.249 40.567 40.800 0.027 0.000 0.918 49 D HN 0.647 nan 8.370 nan 0.000 0.503 50 D N -1.094 119.341 120.400 0.058 0.000 2.328 50 D HA 0.159 4.799 4.640 -0.000 0.000 0.221 50 D C 1.268 177.671 176.300 0.171 0.000 1.072 50 D CA 0.493 54.541 54.000 0.080 0.000 0.850 50 D CB -0.015 40.799 40.800 0.023 0.000 0.922 50 D HN 0.146 nan 8.370 nan 0.000 0.516 51 G N 0.917 109.807 108.800 0.150 0.000 2.166 51 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.260 51 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.260 51 G C 0.455 175.511 174.900 0.260 0.000 0.986 51 G CA 0.191 45.400 45.100 0.182 0.000 0.683 51 G HN 0.364 nan 8.290 nan 0.000 0.527 52 R N -1.225 119.377 120.500 0.170 0.000 2.598 52 R HA 0.607 4.947 4.340 -0.000 0.000 0.279 52 R C -0.356 175.989 176.300 0.075 0.000 0.984 52 R CA -0.241 55.937 56.100 0.129 0.000 0.999 52 R CB 1.619 31.950 30.300 0.052 0.000 1.114 52 R HN 0.240 nan 8.270 nan 0.000 0.493 53 C N 4.506 123.844 119.300 0.062 0.000 2.621 53 C HA 0.422 4.881 4.460 -0.000 0.000 0.272 53 C C -2.190 172.809 174.990 0.014 0.000 1.119 53 C CA -2.185 56.847 59.018 0.023 0.000 1.593 53 C CB -0.358 27.381 27.740 -0.002 0.000 1.749 53 C HN 0.589 nan 8.230 nan 0.000 0.420 54 P HA 0.327 nan 4.420 nan 0.000 0.272 54 P C 0.719 178.016 177.300 -0.005 0.000 1.240 54 P CA 1.053 64.158 63.100 0.008 0.000 0.791 54 P CB 0.503 32.206 31.700 0.005 0.000 0.978 55 G N 0.249 109.044 108.800 -0.008 0.000 2.160 55 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 55 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 55 G C 0.746 175.631 174.900 -0.026 0.000 1.022 55 G CA 0.239 45.330 45.100 -0.015 0.000 0.741 55 G HN 0.468 nan 8.290 nan 0.000 0.508 56 L N -1.248 119.952 121.223 -0.038 0.000 2.083 56 L HA 0.318 4.658 4.340 -0.000 0.000 0.209 56 L C 1.519 178.367 176.870 -0.036 0.000 1.083 56 L CA 1.624 56.435 54.840 -0.047 0.000 0.752 56 L CB -0.004 42.017 42.059 -0.064 0.000 0.899 56 L HN 0.573 nan 8.230 nan 0.000 0.433 57 I N -2.083 118.455 120.570 -0.052 0.000 2.897 57 I HA 0.103 4.273 4.170 -0.000 0.000 0.299 57 I C -0.606 175.492 176.117 -0.031 0.000 1.527 57 I CA -0.639 60.648 61.300 -0.022 0.000 0.979 57 I CB 2.288 40.280 38.000 -0.014 0.000 1.360 57 I HN -0.125 nan 8.210 nan 0.000 0.495 58 T N 1.357 115.924 114.554 0.021 0.000 2.922 58 T HA 0.309 4.659 4.350 -0.000 0.000 0.285 58 T C 0.748 175.488 174.700 0.066 0.000 1.005 58 T CA -0.574 61.544 62.100 0.030 0.000 1.061 58 T CB 1.822 70.716 68.868 0.043 0.000 1.007 58 T HN 0.672 nan 8.240 nan 0.000 0.502 59 K N 0.901 121.342 120.400 0.067 0.000 2.074 59 K HA -0.207 4.112 4.320 -0.000 0.000 0.209 59 K C 2.123 178.827 176.600 0.173 0.000 1.048 59 K CA 2.035 58.403 56.287 0.134 0.000 0.926 59 K CB -0.473 32.092 32.500 0.108 0.000 0.713 59 K HN 0.850 nan 8.250 nan 0.000 0.444 60 E N -0.266 120.004 120.200 0.116 0.000 2.085 60 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 60 E C 0.941 177.612 176.600 0.119 0.000 0.994 60 E CA 1.339 57.799 56.400 0.100 0.000 0.801 60 E CB -0.046 29.695 29.700 0.068 0.000 0.743 60 E HN 0.368 nan 8.360 nan 0.000 0.453 61 N N -0.165 118.619 118.700 0.140 0.000 2.336 61 N HA -0.054 4.685 4.740 -0.000 0.000 0.189 61 N C -0.303 175.366 175.510 0.265 0.000 1.113 61 N CA 0.086 53.230 53.050 0.157 0.000 0.858 61 N CB 0.136 38.697 38.487 0.124 0.000 0.970 61 N HN 0.090 nan 8.380 nan 0.000 0.471 62 F N 3.645 123.645 119.950 0.084 0.000 2.652 62 F HA 0.270 4.797 4.527 -0.000 0.000 0.352 62 F C 0.606 176.475 175.800 0.114 0.000 1.259 62 F CA -1.488 56.568 58.000 0.094 0.000 1.249 62 F CB -0.795 38.218 39.000 0.022 0.000 1.628 62 F HN -0.102 nan 8.300 nan 0.000 0.654 63 I N 1.207 121.819 120.570 0.071 0.000 2.797 63 I HA 0.710 4.880 4.170 -0.000 0.000 0.310 63 I C 0.427 176.478 176.117 -0.110 0.000 0.990 63 I CA -1.195 60.077 61.300 -0.047 0.000 1.228 63 I CB 0.812 38.817 38.000 0.009 0.000 1.406 63 I HN 0.373 nan 8.210 nan 0.000 0.534 64 A N 2.585 125.333 122.820 -0.120 0.000 2.483 64 A HA 0.629 4.949 4.320 -0.000 0.000 0.238 64 A C 0.497 178.066 177.584 -0.026 0.000 1.070 64 A CA 0.705 52.690 52.037 -0.087 0.000 0.770 64 A CB -0.567 18.390 19.000 -0.071 0.000 1.008 64 A HN 1.453 nan 8.150 nan 0.000 0.497 65 G N -0.814 107.993 108.800 0.012 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 -1.346 173.537 174.900 -0.029 0.000 1.297 65 G CA -0.128 44.928 45.100 -0.074 0.000 0.875 65 G HN 1.273 nan 8.290 nan 0.000 0.506 66 V N 0.642 120.458 119.914 -0.162 0.000 2.427 66 V HA 0.673 4.793 4.120 -0.000 0.000 0.286 66 V C -0.757 175.216 176.094 -0.201 0.000 1.034 66 V CA -0.375 61.867 62.300 -0.097 0.000 0.893 66 V CB 0.755 32.528 31.823 -0.083 0.000 0.982 66 V HN 0.602 nan 8.190 nan 0.000 0.452 67 Y N 2.743 122.875 120.300 -0.279 0.000 2.562 67 Y HA 0.674 5.224 4.550 -0.000 0.000 0.343 67 Y C 0.096 175.696 175.900 -0.500 0.000 1.025 67 Y CA -0.888 56.996 58.100 -0.359 0.000 1.082 67 Y CB 2.232 40.293 38.460 -0.666 0.000 1.264 67 Y HN 0.495 nan 8.280 nan 0.000 0.478 68 K N 2.858 123.179 120.400 -0.132 0.000 2.507 68 K HA 0.531 4.851 4.320 -0.000 0.000 0.251 68 K C -1.752 174.841 176.600 -0.012 0.000 0.943 68 K CA -0.534 55.606 56.287 -0.244 0.000 0.794 68 K CB 1.093 33.116 32.500 -0.794 0.000 1.188 68 K HN 0.702 nan 8.250 nan 0.000 0.428 69 M N 4.206 123.876 119.600 0.117 0.000 2.149 69 M HA 0.366 4.846 4.480 -0.000 0.000 0.342 69 M C -0.267 175.972 176.300 -0.101 0.000 1.068 69 M CA -0.691 54.609 55.300 -0.000 0.000 0.991 69 M CB 1.662 34.265 32.600 0.006 0.000 1.596 69 M HN 0.451 nan 8.290 nan 0.000 0.439 70 R N 3.092 123.474 120.500 -0.197 0.000 2.265 70 R HA 0.563 4.903 4.340 -0.000 0.000 0.319 70 R C -1.790 174.323 176.300 -0.311 0.000 1.006 70 R CA -0.258 55.756 56.100 -0.143 0.000 0.880 70 R CB 0.876 31.111 30.300 -0.109 0.000 1.077 70 R HN 0.523 nan 8.270 nan 0.000 0.454 71 F N 2.648 122.577 119.950 -0.035 0.000 2.411 71 F HA 0.244 4.771 4.527 -0.000 0.000 0.352 71 F C 0.463 176.255 175.800 -0.012 0.000 1.123 71 F CA -0.787 57.177 58.000 -0.060 0.000 1.044 71 F CB 1.772 40.694 39.000 -0.130 0.000 1.135 71 F HN 0.322 nan 8.300 nan 0.000 0.461 72 E N 2.377 122.652 120.200 0.125 0.000 1.852 72 E HA 0.028 4.377 4.350 -0.000 0.000 0.276 72 E C 1.209 177.912 176.600 0.171 0.000 1.163 72 E CA 0.088 56.571 56.400 0.138 0.000 1.117 72 E CB 0.220 29.969 29.700 0.081 0.000 1.124 72 E HN 0.750 nan 8.360 nan 0.000 0.458 73 T N -2.232 112.437 114.554 0.192 0.000 2.985 73 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 73 T C 1.854 176.767 174.700 0.354 0.000 1.076 73 T CA 0.745 62.979 62.100 0.224 0.000 1.135 73 T CB 0.101 69.074 68.868 0.175 0.000 0.890 73 T HN 0.318 nan 8.240 nan 0.000 0.480 74 G N 1.910 110.871 108.800 0.269 0.000 2.404 74 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.215 74 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.215 74 G C 1.669 176.701 174.900 0.219 0.000 1.174 74 G CA 0.444 45.688 45.100 0.239 0.000 0.780 74 G HN 0.520 nan 8.290 nan 0.000 0.537 75 K N -0.706 119.800 120.400 0.177 0.000 2.209 75 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 75 K C 2.109 178.780 176.600 0.119 0.000 1.048 75 K CA 1.009 57.372 56.287 0.126 0.000 0.940 75 K CB -0.225 32.332 32.500 0.095 0.000 0.729 75 K HN 0.501 nan 8.250 nan 0.000 0.451 76 Y N -0.378 119.925 120.300 0.005 0.000 2.184 76 Y HA -0.186 4.364 4.550 -0.000 0.000 0.290 76 Y C 1.719 177.530 175.900 -0.148 0.000 1.129 76 Y CA 1.235 59.263 58.100 -0.120 0.000 1.144 76 Y CB -0.331 37.995 38.460 -0.224 0.000 0.995 76 Y HN 0.034 nan 8.280 nan 0.000 0.513 77 W N 0.867 122.185 121.300 0.030 0.000 2.388 77 W HA -0.147 4.513 4.660 -0.000 0.000 0.294 77 W C 2.324 178.783 176.519 -0.099 0.000 1.212 77 W CA 1.267 58.564 57.345 -0.081 0.000 1.271 77 W CB -0.383 29.108 29.460 0.052 0.000 1.126 77 W HN 0.124 nan 8.180 nan 0.000 0.535 78 D N 0.096 120.604 120.400 0.179 0.000 2.149 78 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 78 D C 2.150 178.464 176.300 0.022 0.000 0.990 78 D CA 1.754 55.811 54.000 0.094 0.000 0.839 78 D CB -0.413 40.435 40.800 0.081 0.000 0.948 78 D HN 0.042 nan 8.370 nan 0.000 0.460 79 A N -0.123 122.673 122.820 -0.040 0.000 2.067 79 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 79 A C 2.231 179.743 177.584 -0.120 0.000 1.158 79 A CA 0.589 52.576 52.037 -0.083 0.000 0.661 79 A CB -0.429 18.505 19.000 -0.110 0.000 0.801 79 A HN 0.363 nan 8.150 nan 0.000 0.452 80 L N -1.562 119.565 121.223 -0.160 0.000 2.592 80 L HA 0.226 4.566 4.340 -0.000 0.000 0.227 80 L C 1.561 178.445 176.870 0.024 0.000 1.127 80 L CA 0.535 55.306 54.840 -0.114 0.000 0.884 80 L CB -0.094 41.827 42.059 -0.230 0.000 1.065 80 L HN 0.553 nan 8.230 nan 0.000 0.457 81 G N 0.276 109.102 108.800 0.043 0.000 2.141 81 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.231 81 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.231 81 G C -0.000 174.949 174.900 0.081 0.000 0.984 81 G CA -0.186 44.947 45.100 0.056 0.000 0.660 81 G HN 0.443 nan 8.290 nan 0.000 0.525 82 E N -0.646 119.634 120.200 0.133 0.000 2.392 82 E HA 0.566 4.915 4.350 -0.000 0.000 0.269 82 E C -0.828 175.806 176.600 0.058 0.000 0.924 82 E CA -0.779 55.673 56.400 0.087 0.000 0.784 82 E CB 1.649 31.390 29.700 0.069 0.000 1.292 82 E HN 0.013 nan 8.360 nan 0.000 0.447 83 T N 0.647 115.167 114.554 -0.057 0.000 2.856 83 T HA 0.191 4.541 4.350 -0.000 0.000 0.292 83 T C -0.685 173.826 174.700 -0.315 0.000 0.980 83 T CA -0.207 61.832 62.100 -0.101 0.000 1.091 83 T CB 0.284 69.106 68.868 -0.076 0.000 0.936 83 T HN 0.436 nan 8.240 nan 0.000 0.503 84 C N 5.176 124.345 119.300 -0.219 0.000 2.391 84 C HA 0.520 4.980 4.460 -0.000 0.000 0.339 84 C C 1.627 176.460 174.990 -0.263 0.000 1.205 84 C CA -0.925 57.890 59.018 -0.339 0.000 1.937 84 C CB -0.424 27.342 27.740 0.043 0.000 2.341 84 C HN 1.024 nan 8.230 nan 0.000 0.516 85 F N 3.012 122.588 119.950 -0.623 0.000 2.234 85 F HA 0.206 4.732 4.527 -0.000 0.000 0.299 85 F C 0.152 175.618 175.800 -0.556 0.000 1.087 85 F CA 0.887 58.514 58.000 -0.622 0.000 1.340 85 F CB -0.249 38.271 39.000 -0.799 0.000 1.031 85 F HN 0.677 nan 8.300 nan 0.000 0.500 86 Y N 1.848 122.044 120.300 -0.174 0.000 2.353 86 Y HA 0.323 4.873 4.550 -0.000 0.000 0.340 86 Y C -1.447 174.352 175.900 -0.168 0.000 0.972 86 Y CA -2.962 54.991 58.100 -0.246 0.000 1.157 86 Y CB 0.226 38.611 38.460 -0.126 0.000 1.157 86 Y HN -0.112 nan 8.280 nan 0.000 0.495 87 P HA -0.093 nan 4.420 nan 0.000 0.225 87 P C -0.843 176.533 177.300 0.127 0.000 1.156 87 P CA 1.269 64.369 63.100 0.001 0.000 0.787 87 P CB 0.306 31.995 31.700 -0.019 0.000 0.802 88 Y N -4.200 116.127 120.300 0.046 0.000 2.689 88 Y HA 0.639 5.189 4.550 -0.000 0.000 0.333 88 Y C -1.495 174.380 175.900 -0.041 0.000 1.208 88 Y CA -1.716 56.396 58.100 0.020 0.000 1.055 88 Y CB 0.589 39.054 38.460 0.009 0.000 1.304 88 Y HN -0.412 nan 8.280 nan 0.000 0.455 89 V N 1.708 121.698 119.914 0.126 0.000 2.540 89 V HA 0.431 4.550 4.120 -0.000 0.000 0.302 89 V C -0.871 175.339 176.094 0.193 0.000 1.035 89 V CA -0.788 61.463 62.300 -0.082 0.000 0.873 89 V CB 1.635 33.118 31.823 -0.567 0.000 0.992 89 V HN 0.805 nan 8.190 nan 0.000 0.428 90 E N 4.930 125.226 120.200 0.160 0.000 2.176 90 E HA 0.565 4.915 4.350 -0.000 0.000 0.267 90 E C -1.216 175.469 176.600 0.142 0.000 0.893 90 E CA -0.507 55.977 56.400 0.139 0.000 0.761 90 E CB 2.638 32.360 29.700 0.036 0.000 1.133 90 E HN 0.529 nan 8.360 nan 0.000 0.409 91 I N 3.302 124.005 120.570 0.221 0.000 2.355 91 I HA 0.250 4.420 4.170 -0.000 0.000 0.288 91 I C -0.558 175.735 176.117 0.294 0.000 0.999 91 I CA -0.923 60.546 61.300 0.282 0.000 1.163 91 I CB 1.467 39.686 38.000 0.365 0.000 1.316 91 I HN 0.177 nan 8.210 nan 0.000 0.454 92 V N 7.674 127.723 119.914 0.225 0.000 2.398 92 V HA 0.521 4.641 4.120 -0.000 0.000 0.286 92 V C -0.473 175.776 176.094 0.259 0.000 1.026 92 V CA -0.507 61.872 62.300 0.131 0.000 0.868 92 V CB 1.121 33.005 31.823 0.101 0.000 0.982 92 V HN 0.569 nan 8.190 nan 0.000 0.443 93 F N 1.093 121.147 119.950 0.173 0.000 2.619 93 F HA 0.724 5.251 4.527 -0.000 0.000 0.308 93 F C -0.317 175.578 175.800 0.158 0.000 1.097 93 F CA -0.928 57.160 58.000 0.146 0.000 0.953 93 F CB 1.323 40.394 39.000 0.118 0.000 1.287 93 F HN 0.226 nan 8.300 nan 0.000 0.446 94 T N 4.461 119.170 114.554 0.257 0.000 2.771 94 T HA 0.533 4.883 4.350 -0.000 0.000 0.291 94 T C -0.215 174.577 174.700 0.153 0.000 0.954 94 T CA -0.312 61.885 62.100 0.162 0.000 1.045 94 T CB 0.580 69.521 68.868 0.120 0.000 0.917 94 T HN 0.388 nan 8.240 nan 0.000 0.484 95 I N 4.248 124.861 120.570 0.071 0.000 2.354 95 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 95 I C 1.383 177.470 176.117 -0.050 0.000 0.989 95 I CA -0.437 60.793 61.300 -0.118 0.000 1.188 95 I CB 1.295 39.085 38.000 -0.350 0.000 1.342 95 I HN 0.800 nan 8.210 nan 0.000 0.457 96 T N 1.442 115.995 114.554 -0.001 0.000 3.174 96 T HA 0.095 4.445 4.350 -0.000 0.000 0.252 96 T C 0.827 175.542 174.700 0.025 0.000 0.984 96 T CA -0.090 62.019 62.100 0.015 0.000 1.113 96 T CB -0.028 68.869 68.868 0.048 0.000 1.088 96 T HN 0.359 nan 8.240 nan 0.000 0.442 97 N N 2.342 121.106 118.700 0.107 0.000 2.402 97 N HA 0.166 4.906 4.740 -0.000 0.000 0.259 97 N C 0.528 176.137 175.510 0.166 0.000 1.167 97 N CA 0.225 53.353 53.050 0.130 0.000 0.949 97 N CB 0.955 39.537 38.487 0.159 0.000 1.212 97 N HN 0.281 nan 8.380 nan 0.000 0.493 98 T N 0.730 115.309 114.554 0.041 0.000 3.148 98 T HA -0.038 4.311 4.350 -0.000 0.000 0.253 98 T C 1.402 176.203 174.700 0.168 0.000 1.134 98 T CA 0.957 63.044 62.100 -0.022 0.000 1.051 98 T CB 0.019 68.797 68.868 -0.149 0.000 0.959 98 T HN 0.591 nan 8.240 nan 0.000 0.525 99 S N -0.370 115.425 115.700 0.157 0.000 2.575 99 S HA 0.294 4.764 4.470 -0.000 0.000 0.215 99 S C 0.533 175.230 174.600 0.163 0.000 0.966 99 S CA -0.514 57.776 58.200 0.150 0.000 0.911 99 S CB 0.066 63.321 63.200 0.092 0.000 0.780 99 S HN 0.481 nan 8.310 nan 0.000 0.514 100 Q N 0.898 120.824 119.800 0.210 0.000 2.215 100 Q HA 0.332 4.672 4.340 -0.000 0.000 0.256 100 Q C -0.602 175.493 176.000 0.158 0.000 0.972 100 Q CA -0.790 55.063 55.803 0.082 0.000 0.889 100 Q CB 0.975 29.625 28.738 -0.148 0.000 1.281 100 Q HN 0.462 nan 8.270 nan 0.000 0.456 101 H N 1.351 120.400 119.070 -0.034 0.000 2.683 101 H HA 0.146 4.702 4.556 -0.000 0.000 0.339 101 H C -1.370 173.856 175.328 -0.170 0.000 1.081 101 H CA 0.316 56.356 56.048 -0.014 0.000 1.432 101 H CB 0.362 30.100 29.762 -0.040 0.000 1.462 101 H HN 0.548 nan 8.280 nan 0.000 0.557 102 Y N 3.705 123.761 120.300 -0.407 0.000 2.331 102 Y HA 0.170 4.720 4.550 -0.000 0.000 0.334 102 Y C 0.269 176.026 175.900 -0.238 0.000 0.960 102 Y CA -0.690 57.296 58.100 -0.191 0.000 1.130 102 Y CB 1.114 39.496 38.460 -0.130 0.000 1.164 102 Y HN 0.597 nan 8.280 nan 0.000 0.458 103 H N 3.569 122.639 119.070 0.000 0.000 2.504 103 H HA 0.567 5.123 4.556 -0.000 0.000 0.322 103 H C -1.483 173.829 175.328 -0.026 0.000 1.055 103 H CA -0.556 55.509 56.048 0.027 0.000 1.231 103 H CB 1.385 31.207 29.762 0.100 0.000 1.417 103 H HN 0.523 nan 8.280 nan 0.000 0.472 104 V N 9.192 128.870 119.914 -0.393 0.000 2.320 104 V HA 0.215 4.335 4.120 -0.000 0.000 0.268 104 V C -2.321 173.617 176.094 -0.259 0.000 1.021 104 V CA -1.141 60.975 62.300 -0.307 0.000 0.813 104 V CB 1.070 32.668 31.823 -0.374 0.000 1.054 104 V HN 0.701 nan 8.190 nan 0.000 0.444 105 P HA 0.591 nan 4.420 nan 0.000 0.286 105 P C -1.286 175.860 177.300 -0.256 0.000 1.292 105 P CA -0.897 62.061 63.100 -0.238 0.000 0.842 105 P CB 2.680 34.287 31.700 -0.155 0.000 1.207 106 L N 0.950 121.959 121.223 -0.357 0.000 2.385 106 L HA 0.563 4.903 4.340 -0.000 0.000 0.273 106 L C -1.357 175.326 176.870 -0.310 0.000 0.990 106 L CA -0.898 53.645 54.840 -0.495 0.000 0.821 106 L CB 1.443 42.882 42.059 -1.033 0.000 1.279 106 L HN 0.158 nan 8.230 nan 0.000 0.412 107 L N 6.772 127.883 121.223 -0.186 0.000 2.313 107 L HA 0.808 5.148 4.340 -0.000 0.000 0.283 107 L C -1.328 175.519 176.870 -0.037 0.000 1.013 107 L CA -0.277 54.499 54.840 -0.106 0.000 0.816 107 L CB 1.386 43.417 42.059 -0.046 0.000 1.236 107 L HN 0.714 nan 8.230 nan 0.000 0.419 108 L N 2.936 124.160 121.223 0.001 0.000 2.465 108 L HA 0.958 5.298 4.340 -0.000 0.000 0.257 108 L C -0.761 176.283 176.870 0.290 0.000 0.988 108 L CA -0.266 54.655 54.840 0.136 0.000 0.827 108 L CB 2.125 44.245 42.059 0.101 0.000 1.397 108 L HN 0.707 nan 8.230 nan 0.000 0.410 109 S N 1.264 117.164 115.700 0.333 0.000 2.855 109 S HA 0.576 5.046 4.470 -0.000 0.000 0.308 109 S C 0.690 175.399 174.600 0.182 0.000 1.077 109 S CA -0.947 57.469 58.200 0.360 0.000 0.896 109 S CB 1.531 64.862 63.200 0.220 0.000 1.339 109 S HN 0.813 nan 8.310 nan 0.000 0.602 110 R N -0.736 119.562 120.500 -0.337 0.000 2.189 110 R HA 0.158 4.498 4.340 -0.000 0.000 0.218 110 R C 0.063 175.997 176.300 -0.611 0.000 1.074 110 R CA 1.158 56.756 56.100 -0.836 0.000 0.991 110 R CB -0.347 29.291 30.300 -1.102 0.000 0.883 110 R HN 0.620 nan 8.270 nan 0.000 0.457 111 F N -0.398 119.591 119.950 0.065 0.000 2.817 111 F HA 0.190 4.717 4.527 -0.000 0.000 0.319 111 F C -0.012 175.972 175.800 0.306 0.000 1.136 111 F CA -0.462 57.602 58.000 0.106 0.000 1.177 111 F CB 0.958 39.894 39.000 -0.106 0.000 1.088 111 F HN -0.180 nan 8.300 nan 0.000 0.520 112 S N -0.199 115.834 115.700 0.555 0.000 2.567 112 S HA 0.734 5.203 4.470 -0.000 0.000 0.270 112 S C -1.440 173.294 174.600 0.224 0.000 1.152 112 S CA -0.700 57.712 58.200 0.352 0.000 0.835 112 S CB 2.005 65.316 63.200 0.186 0.000 1.115 112 S HN 0.280 nan 8.310 nan 0.000 0.459 113 Y N -1.102 119.151 120.300 -0.079 0.000 2.656 113 Y HA 0.861 5.411 4.550 -0.000 0.000 0.334 113 Y C -0.929 174.884 175.900 -0.145 0.000 1.179 113 Y CA -0.365 57.634 58.100 -0.169 0.000 1.050 113 Y CB 0.935 39.191 38.460 -0.339 0.000 1.308 113 Y HN 1.440 nan 8.280 nan 0.000 0.456 114 S N 0.551 116.272 115.700 0.035 0.000 2.596 114 S HA 0.822 5.292 4.470 -0.000 0.000 0.270 114 S C -1.347 173.250 174.600 -0.005 0.000 1.155 114 S CA -0.351 57.829 58.200 -0.032 0.000 0.827 114 S CB 1.910 65.078 63.200 -0.054 0.000 1.130 114 S HN 1.239 nan 8.310 nan 0.000 0.467 115 T N 0.642 115.189 114.554 -0.012 0.000 2.843 115 T HA 0.867 5.216 4.350 -0.000 0.000 0.302 115 T C -1.707 172.988 174.700 -0.010 0.000 1.232 115 T CA -0.006 62.076 62.100 -0.030 0.000 1.009 115 T CB 1.696 70.546 68.868 -0.029 0.000 1.254 115 T HN 1.591 nan 8.240 nan 0.000 0.504 116 T N 0.643 115.191 114.554 -0.009 0.000 3.041 116 T HA 0.525 4.875 4.350 -0.000 0.000 0.321 116 T C -0.818 173.891 174.700 0.015 0.000 1.184 116 T CA -0.977 61.130 62.100 0.013 0.000 1.050 116 T CB 1.443 70.326 68.868 0.026 0.000 1.159 116 T HN 0.653 nan 8.240 nan 0.000 0.469 117 R N 1.426 121.941 120.500 0.024 0.000 2.449 117 R HA 0.506 4.845 4.340 -0.000 0.000 0.296 117 R C 0.357 176.690 176.300 0.055 0.000 1.047 117 R CA 0.233 56.352 56.100 0.031 0.000 1.018 117 R CB 0.166 30.503 30.300 0.061 0.000 0.962 117 R HN 0.968 nan 8.270 nan 0.000 0.428 118 G N 1.432 110.291 108.800 0.098 0.000 2.597 118 G HA2 0.373 4.333 3.960 -0.000 0.000 0.317 118 G HA3 0.373 4.333 3.960 -0.000 0.000 0.317 118 G C -1.095 173.854 174.900 0.081 0.000 1.230 118 G CA -0.435 44.734 45.100 0.116 0.000 0.996 118 G HN 0.583 nan 8.290 nan 0.000 0.490 119 S N 0.000 115.725 115.700 0.042 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.220 58.200 0.033 0.000 1.107 119 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517