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_A 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 0.016 0.000 1.165 6 L CA 0.000 54.847 54.840 0.012 0.000 0.813 6 L CB 0.000 42.064 42.059 0.009 0.000 0.961 7 S N 3.461 119.165 115.700 0.006 0.000 2.549 7 S HA 0.258 4.727 4.470 -0.000 0.000 0.286 7 S C -1.260 173.294 174.600 -0.077 0.000 1.314 7 S CA -0.714 57.458 58.200 -0.047 0.000 1.062 7 S CB 0.768 63.936 63.200 -0.052 0.000 0.865 7 S HN 0.536 nan 8.310 nan 0.000 0.498 8 P HA 0.134 nan 4.420 nan 0.000 0.245 8 P C -0.327 176.547 177.300 -0.710 0.000 1.212 8 P CA 0.036 62.920 63.100 -0.360 0.000 0.774 8 P CB 0.087 31.522 31.700 -0.441 0.000 0.999 9 L N 0.882 121.758 121.223 -0.578 0.000 2.325 9 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 9 L C 0.030 176.786 176.870 -0.191 0.000 1.004 9 L CA -0.742 53.828 54.840 -0.450 0.000 0.823 9 L CB 1.348 43.157 42.059 -0.417 0.000 1.236 9 L HN -0.097 nan 8.230 nan 0.000 0.415 10 S N 2.383 118.034 115.700 -0.081 0.000 2.704 10 S HA 0.936 5.406 4.470 -0.000 0.000 0.296 10 S C -0.350 174.261 174.600 0.018 0.000 1.138 10 S CA -0.557 57.708 58.200 0.109 0.000 0.875 10 S CB 2.314 65.738 63.200 0.374 0.000 1.151 10 S HN 0.654 nan 8.310 nan 0.000 0.500 11 T N -0.816 113.757 114.554 0.031 0.000 2.762 11 T HA 0.533 4.883 4.350 -0.000 0.000 0.301 11 T C -2.267 172.498 174.700 0.108 0.000 1.299 11 T CA -0.509 61.528 62.100 -0.104 0.000 1.005 11 T CB 1.458 70.353 68.868 0.044 0.000 1.377 11 T HN 0.914 nan 8.240 nan 0.000 0.504 12 H N 0.690 119.729 119.070 -0.051 0.000 3.154 12 H HA 0.517 5.073 4.556 -0.000 0.000 0.330 12 H C -2.019 173.300 175.328 -0.014 0.000 1.033 12 H CA -0.517 55.557 56.048 0.042 0.000 1.393 12 H CB 1.296 31.155 29.762 0.161 0.000 1.951 12 H HN 0.439 nan 8.280 nan 0.000 0.466 13 V N 6.153 125.923 119.914 -0.240 0.000 2.370 13 V HA 0.269 4.389 4.120 -0.000 0.000 0.283 13 V C -0.383 175.399 176.094 -0.520 0.000 1.023 13 V CA -0.669 61.419 62.300 -0.353 0.000 0.857 13 V CB 1.371 33.047 31.823 -0.243 0.000 0.985 13 V HN 0.437 nan 8.190 nan 0.000 0.443 14 L N 4.991 125.937 121.223 -0.461 0.000 2.356 14 L HA 0.564 4.904 4.340 -0.000 0.000 0.277 14 L C -0.115 176.659 176.870 -0.159 0.000 0.996 14 L CA -0.240 54.412 54.840 -0.314 0.000 0.822 14 L CB 1.702 43.593 42.059 -0.281 0.000 1.256 14 L HN 0.632 nan 8.230 nan 0.000 0.413 15 N N 3.783 122.435 118.700 -0.079 0.000 2.439 15 N HA 0.210 4.950 4.740 -0.000 0.000 0.243 15 N C 0.613 176.187 175.510 0.107 0.000 1.088 15 N CA 0.545 53.620 53.050 0.043 0.000 0.940 15 N CB 1.621 40.145 38.487 0.062 0.000 1.180 15 N HN 0.800 nan 8.380 nan 0.000 0.505 16 A N 3.569 126.470 122.820 0.135 0.000 2.066 16 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 16 A C 1.944 179.616 177.584 0.146 0.000 1.157 16 A CA 1.332 53.438 52.037 0.116 0.000 0.670 16 A CB -0.258 18.805 19.000 0.105 0.000 0.804 16 A HN 0.695 nan 8.150 nan 0.000 0.453 17 A N -1.044 121.911 122.820 0.225 0.000 2.016 17 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 17 A C 1.948 179.641 177.584 0.181 0.000 1.162 17 A CA 1.412 53.578 52.037 0.214 0.000 0.662 17 A CB -0.175 19.005 19.000 0.301 0.000 0.812 17 A HN 0.588 nan 8.150 nan 0.000 0.450 18 Q N -2.256 117.654 119.800 0.183 0.000 2.214 18 Q HA 0.291 4.631 4.340 -0.000 0.000 0.229 18 Q C 0.864 176.920 176.000 0.093 0.000 0.835 18 Q CA 0.287 56.171 55.803 0.134 0.000 0.953 18 Q CB 0.737 29.558 28.738 0.139 0.000 1.131 18 Q HN 0.774 nan 8.270 nan 0.000 0.501 19 G N 1.631 110.483 108.800 0.087 0.000 2.198 19 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 19 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 19 G C 0.083 175.016 174.900 0.056 0.000 1.025 19 G CA 0.553 45.691 45.100 0.064 0.000 0.769 19 G HN 0.407 nan 8.290 nan 0.000 0.507 20 V N -4.039 115.907 119.914 0.054 0.000 3.001 20 V HA 0.939 5.059 4.120 -0.000 0.000 0.314 20 V C -2.394 173.717 176.094 0.029 0.000 1.099 20 V CA -2.971 59.358 62.300 0.048 0.000 0.989 20 V CB 2.202 34.054 31.823 0.048 0.000 1.040 20 V HN 0.015 nan 8.190 nan 0.000 0.434 21 P HA 0.199 nan 4.420 nan 0.000 0.266 21 P C 0.434 177.721 177.300 -0.021 0.000 1.195 21 P CA 0.605 63.717 63.100 0.019 0.000 0.768 21 P CB 0.340 32.095 31.700 0.092 0.000 0.838 22 G N 2.476 111.198 108.800 -0.131 0.000 2.821 22 G HA2 0.384 4.344 3.960 -0.000 0.000 0.289 22 G HA3 0.384 4.344 3.960 -0.000 0.000 0.289 22 G C 0.323 175.171 174.900 -0.086 0.000 0.771 22 G CA -0.113 44.843 45.100 -0.240 0.000 1.908 22 G HN 0.669 nan 8.290 nan 0.000 0.539 23 A N 2.588 125.458 122.820 0.083 0.000 2.371 23 A HA 0.532 4.852 4.320 -0.000 0.000 0.257 23 A C 1.240 178.899 177.584 0.126 0.000 1.089 23 A CA -0.156 51.930 52.037 0.081 0.000 0.794 23 A CB 0.085 19.122 19.000 0.062 0.000 1.029 23 A HN 0.950 nan 8.150 nan 0.000 0.488 24 N N -0.935 117.809 118.700 0.074 0.000 2.741 24 N HA -0.155 4.585 4.740 -0.000 0.000 0.250 24 N C -0.182 175.392 175.510 0.107 0.000 1.115 24 N CA 0.798 53.892 53.050 0.072 0.000 0.724 24 N CB -0.863 37.657 38.487 0.054 0.000 1.090 24 N HN 0.816 nan 8.380 nan 0.000 0.558 25 M N 1.353 120.999 119.600 0.078 0.000 2.188 25 M HA 0.168 4.648 4.480 -0.000 0.000 0.357 25 M C -0.029 176.287 176.300 0.028 0.000 1.204 25 M CA -0.048 55.290 55.300 0.064 0.000 1.095 25 M CB 1.016 33.559 32.600 -0.094 0.000 1.604 25 M HN -0.024 nan 8.290 nan 0.000 0.464 26 T N 6.252 120.825 114.554 0.031 0.000 2.901 26 T HA 0.429 4.779 4.350 -0.000 0.000 0.301 26 T C -0.224 174.441 174.700 -0.058 0.000 1.012 26 T CA 0.101 62.194 62.100 -0.011 0.000 1.135 26 T CB 0.068 68.934 68.868 -0.003 0.000 0.936 26 T HN 0.527 nan 8.240 nan 0.000 0.539 27 I N 3.157 123.654 120.570 -0.122 0.000 2.499 27 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 27 I C -0.774 175.214 176.117 -0.216 0.000 1.048 27 I CA -1.045 60.100 61.300 -0.259 0.000 1.062 27 I CB 2.164 39.961 38.000 -0.337 0.000 1.238 27 I HN 0.273 nan 8.210 nan 0.000 0.426 28 V N 6.443 126.221 119.914 -0.226 0.000 2.448 28 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 28 V C -0.400 175.562 176.094 -0.219 0.000 1.025 28 V CA -0.713 61.454 62.300 -0.223 0.000 0.859 28 V CB 2.052 33.745 31.823 -0.218 0.000 0.988 28 V HN 0.429 nan 8.190 nan 0.000 0.431 29 L N 5.432 126.521 121.223 -0.223 0.000 2.282 29 L HA 0.694 5.034 4.340 -0.000 0.000 0.288 29 L C -0.465 176.304 176.870 -0.169 0.000 1.033 29 L CA 0.404 55.202 54.840 -0.070 0.000 0.807 29 L CB 0.729 42.799 42.059 0.018 0.000 1.209 29 L HN 0.740 nan 8.230 nan 0.000 0.423 30 H N 3.377 122.471 119.070 0.039 0.000 2.771 30 H HA 0.732 5.288 4.556 -0.000 0.000 0.367 30 H C -0.801 174.628 175.328 0.169 0.000 1.172 30 H CA -0.899 55.211 56.048 0.103 0.000 1.186 30 H CB 1.317 31.141 29.762 0.103 0.000 1.790 30 H HN 0.517 nan 8.280 nan 0.000 0.556 31 R N 1.220 121.877 120.500 0.261 0.000 2.686 31 R HA 0.382 4.722 4.340 -0.000 0.000 0.283 31 R C -1.370 174.852 176.300 -0.130 0.000 0.978 31 R CA -1.208 54.841 56.100 -0.086 0.000 0.897 31 R CB 1.762 31.805 30.300 -0.429 0.000 1.192 31 R HN 0.529 nan 8.270 nan 0.000 0.457 32 L N 3.491 124.383 121.223 -0.552 0.000 2.367 32 L HA 0.163 4.503 4.340 -0.000 0.000 0.275 32 L C -0.213 176.354 176.870 -0.505 0.000 1.129 32 L CA 0.379 54.670 54.840 -0.914 0.000 0.839 32 L CB 0.825 42.153 42.059 -1.218 0.000 1.133 32 L HN 0.542 nan 8.230 nan 0.000 0.453 33 D N 6.815 126.970 120.400 -0.407 0.000 2.339 33 D HA 0.124 4.764 4.640 -0.000 0.000 0.256 33 D C -1.871 174.273 176.300 -0.260 0.000 1.214 33 D CA -1.431 52.412 54.000 -0.261 0.000 0.877 33 D CB 1.788 42.476 40.800 -0.187 0.000 1.111 33 D HN 0.432 nan 8.370 nan 0.000 0.478 34 P HA -0.114 nan 4.420 nan 0.000 0.220 34 P C 1.483 178.698 177.300 -0.141 0.000 1.148 34 P CA 0.366 63.358 63.100 -0.181 0.000 0.803 34 P CB 0.405 32.017 31.700 -0.146 0.000 0.782 35 V N -0.020 119.820 119.914 -0.123 0.000 2.239 35 V HA -0.155 3.965 4.120 -0.000 0.000 0.236 35 V C 1.759 177.793 176.094 -0.099 0.000 1.040 35 V CA 2.005 64.248 62.300 -0.096 0.000 0.996 35 V CB -1.592 30.185 31.823 -0.078 0.000 0.640 35 V HN 0.215 nan 8.190 nan 0.000 0.456 36 S N 1.258 116.896 115.700 -0.103 0.000 2.618 36 S HA 0.078 4.548 4.470 -0.000 0.000 0.254 36 S C 0.686 175.199 174.600 -0.146 0.000 1.284 36 S CA 0.247 58.386 58.200 -0.103 0.000 0.975 36 S CB 0.475 63.622 63.200 -0.089 0.000 1.022 36 S HN 0.786 nan 8.310 nan 0.000 0.571 37 S N -1.054 114.554 115.700 -0.154 0.000 2.592 37 S HA 0.614 5.084 4.470 -0.000 0.000 0.243 37 S C -0.031 174.392 174.600 -0.294 0.000 1.160 37 S CA -0.436 57.620 58.200 -0.241 0.000 1.145 37 S CB -0.467 62.617 63.200 -0.193 0.000 0.909 37 S HN 1.041 nan 8.310 nan 0.000 0.487 38 A N 1.015 123.696 122.820 -0.231 0.000 2.354 38 A HA 0.609 4.928 4.320 -0.000 0.000 0.269 38 A C -0.476 176.956 177.584 -0.253 0.000 1.109 38 A CA -0.653 51.287 52.037 -0.162 0.000 0.800 38 A CB 0.114 19.075 19.000 -0.066 0.000 1.045 38 A HN 0.727 nan 8.150 nan 0.000 0.489 39 W N 1.846 123.112 121.300 -0.057 0.000 2.315 39 W HA 0.359 5.019 4.660 -0.000 0.000 0.316 39 W C 0.055 176.579 176.519 0.009 0.000 1.211 39 W CA -0.046 57.268 57.345 -0.051 0.000 1.201 39 W CB 0.937 30.334 29.460 -0.105 0.000 1.184 39 W HN 0.588 nan 8.180 nan 0.000 0.544 40 N N 3.593 122.453 118.700 0.268 0.000 2.284 40 N HA 0.407 5.147 4.740 -0.000 0.000 0.300 40 N C -0.771 174.844 175.510 0.174 0.000 1.047 40 N CA -0.756 52.399 53.050 0.176 0.000 0.821 40 N CB 1.932 40.453 38.487 0.056 0.000 1.337 40 N HN 0.228 nan 8.380 nan 0.000 0.482 41 I N 2.324 122.930 120.570 0.060 0.000 2.598 41 I HA -0.102 4.067 4.170 -0.000 0.000 0.284 41 I C 1.074 177.141 176.117 -0.083 0.000 1.140 41 I CA -0.133 61.069 61.300 -0.163 0.000 1.420 41 I CB 0.649 38.535 38.000 -0.189 0.000 1.387 41 I HN 0.341 nan 8.210 nan 0.000 0.553 42 L N 4.494 125.664 121.223 -0.088 0.000 2.269 42 L HA 0.227 4.567 4.340 -0.000 0.000 0.200 42 L C 0.873 177.723 176.870 -0.033 0.000 1.069 42 L CA 1.328 56.161 54.840 -0.011 0.000 0.804 42 L CB -0.181 41.922 42.059 0.073 0.000 0.987 42 L HN 0.630 nan 8.230 nan 0.000 0.468 43 T N -1.214 113.295 114.554 -0.075 0.000 2.932 43 T HA 0.501 4.851 4.350 -0.000 0.000 0.318 43 T C -0.976 173.656 174.700 -0.114 0.000 1.265 43 T CA -0.352 61.706 62.100 -0.069 0.000 1.036 43 T CB 1.387 70.233 68.868 -0.036 0.000 1.209 43 T HN 0.180 nan 8.240 nan 0.000 0.484 44 T N 0.657 115.154 114.554 -0.094 0.000 2.861 44 T HA 0.867 5.217 4.350 -0.000 0.000 0.287 44 T C 0.051 174.707 174.700 -0.073 0.000 1.003 44 T CA -0.323 61.716 62.100 -0.103 0.000 0.977 44 T CB 1.590 70.399 68.868 -0.097 0.000 0.996 44 T HN 0.899 nan 8.240 nan 0.000 0.448 45 G N 1.578 110.332 108.800 -0.077 0.000 2.766 45 G HA2 0.749 4.708 3.960 -0.000 0.000 0.288 45 G HA3 0.749 4.708 3.960 -0.000 0.000 0.288 45 G C -1.593 173.277 174.900 -0.049 0.000 1.408 45 G CA -1.063 44.004 45.100 -0.056 0.000 0.852 45 G HN 0.905 nan 8.290 nan 0.000 0.487 46 I N 1.009 121.561 120.570 -0.029 0.000 2.533 46 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 46 I C 0.529 176.645 176.117 -0.002 0.000 1.056 46 I CA -0.841 60.451 61.300 -0.013 0.000 1.057 46 I CB 2.508 40.506 38.000 -0.003 0.000 1.240 46 I HN 0.679 nan 8.210 nan 0.000 0.423 47 T N 1.614 116.172 114.554 0.007 0.000 2.926 47 T HA 0.167 4.517 4.350 -0.000 0.000 0.307 47 T C 0.077 174.793 174.700 0.027 0.000 1.059 47 T CA -0.690 61.423 62.100 0.021 0.000 1.122 47 T CB 0.622 69.503 68.868 0.021 0.000 0.972 47 T HN 0.670 nan 8.240 nan 0.000 0.545 48 N N 1.124 119.845 118.700 0.034 0.000 2.476 48 N HA 0.212 4.952 4.740 -0.000 0.000 0.287 48 N C 0.352 175.886 175.510 0.040 0.000 1.262 48 N CA -0.702 52.366 53.050 0.031 0.000 0.980 48 N CB -0.156 38.346 38.487 0.025 0.000 1.163 48 N HN 0.519 nan 8.380 nan 0.000 0.592 49 D N -1.292 119.129 120.400 0.034 0.000 2.190 49 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 49 D C 0.379 176.710 176.300 0.052 0.000 0.992 49 D CA 1.396 55.419 54.000 0.037 0.000 0.854 49 D CB -0.220 40.596 40.800 0.026 0.000 0.936 49 D HN 0.687 nan 8.370 nan 0.000 0.462 50 D N -1.458 118.976 120.400 0.058 0.000 2.328 50 D HA 0.151 4.791 4.640 -0.000 0.000 0.226 50 D C 1.145 177.551 176.300 0.176 0.000 1.066 50 D CA 0.603 54.655 54.000 0.087 0.000 0.861 50 D CB -0.097 40.725 40.800 0.036 0.000 0.912 50 D HN 0.182 nan 8.370 nan 0.000 0.521 51 G N 0.857 109.739 108.800 0.138 0.000 2.143 51 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.248 51 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.248 51 G C 0.409 175.444 174.900 0.225 0.000 0.991 51 G CA 0.133 45.320 45.100 0.145 0.000 0.689 51 G HN 0.377 nan 8.290 nan 0.000 0.522 52 R N -1.452 119.147 120.500 0.166 0.000 2.758 52 R HA 0.712 5.052 4.340 -0.000 0.000 0.265 52 R C -0.396 175.951 176.300 0.078 0.000 1.016 52 R CA -0.208 55.976 56.100 0.140 0.000 1.040 52 R CB 1.786 32.137 30.300 0.085 0.000 1.152 52 R HN 0.360 nan 8.270 nan 0.000 0.503 53 C N 3.463 122.801 119.300 0.064 0.000 3.328 53 C HA 0.393 4.852 4.460 -0.000 0.000 0.230 53 C C -2.347 172.654 174.990 0.019 0.000 1.232 53 C CA -1.980 57.054 59.018 0.027 0.000 1.431 53 C CB -0.207 27.534 27.740 0.003 0.000 1.818 53 C HN 0.606 nan 8.230 nan 0.000 0.484 54 P HA 0.303 nan 4.420 nan 0.000 0.270 54 P C 0.772 178.072 177.300 -0.001 0.000 1.223 54 P CA 1.335 64.442 63.100 0.013 0.000 0.785 54 P CB 0.486 32.191 31.700 0.009 0.000 0.923 55 G N 0.590 109.387 108.800 -0.004 0.000 2.198 55 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 55 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 55 G C 0.706 175.594 174.900 -0.020 0.000 1.042 55 G CA 0.272 45.365 45.100 -0.011 0.000 0.791 55 G HN 0.482 nan 8.290 nan 0.000 0.502 56 L N -1.312 119.892 121.223 -0.032 0.000 2.083 56 L HA 0.310 4.650 4.340 -0.000 0.000 0.209 56 L C 1.522 178.377 176.870 -0.026 0.000 1.083 56 L CA 1.415 56.232 54.840 -0.038 0.000 0.752 56 L CB 0.032 42.059 42.059 -0.054 0.000 0.899 56 L HN 0.551 nan 8.230 nan 0.000 0.433 57 I N -1.601 118.943 120.570 -0.042 0.000 2.842 57 I HA 0.129 4.299 4.170 -0.000 0.000 0.297 57 I C -0.154 175.957 176.117 -0.010 0.000 1.380 57 I CA -0.646 60.650 61.300 -0.006 0.000 1.018 57 I CB 2.347 40.351 38.000 0.007 0.000 1.311 57 I HN -0.096 nan 8.210 nan 0.000 0.439 58 T N 1.873 116.449 114.554 0.037 0.000 2.899 58 T HA 0.211 4.561 4.350 -0.000 0.000 0.295 58 T C 0.974 175.725 174.700 0.086 0.000 1.033 58 T CA -0.431 61.696 62.100 0.045 0.000 1.084 58 T CB 1.534 70.434 68.868 0.054 0.000 0.979 58 T HN 0.679 nan 8.240 nan 0.000 0.532 59 K N 1.095 121.543 120.400 0.080 0.000 2.077 59 K HA -0.212 4.108 4.320 -0.000 0.000 0.213 59 K C 2.030 178.733 176.600 0.172 0.000 1.051 59 K CA 1.986 58.354 56.287 0.136 0.000 0.929 59 K CB -0.460 32.098 32.500 0.097 0.000 0.715 59 K HN 0.753 nan 8.250 nan 0.000 0.451 60 E N -0.395 119.876 120.200 0.119 0.000 2.208 60 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 60 E C 1.386 178.057 176.600 0.118 0.000 0.988 60 E CA 0.717 57.178 56.400 0.102 0.000 0.828 60 E CB -0.256 29.485 29.700 0.068 0.000 0.763 60 E HN 0.327 nan 8.360 nan 0.000 0.478 61 N N 0.165 118.952 118.700 0.145 0.000 2.398 61 N HA -0.073 4.667 4.740 -0.000 0.000 0.188 61 N C -0.571 175.101 175.510 0.269 0.000 1.122 61 N CA -0.095 53.053 53.050 0.164 0.000 0.866 61 N CB -0.064 38.510 38.487 0.144 0.000 0.970 61 N HN -0.047 nan 8.380 nan 0.000 0.462 62 F N 2.896 122.900 119.950 0.090 0.000 2.451 62 F HA 0.339 4.866 4.527 -0.000 0.000 0.356 62 F C 0.165 176.038 175.800 0.122 0.000 1.178 62 F CA -1.444 56.619 58.000 0.105 0.000 1.210 62 F CB -0.524 38.502 39.000 0.043 0.000 1.504 62 F HN -0.073 nan 8.300 nan 0.000 0.598 63 I N 1.532 122.080 120.570 -0.036 0.000 2.793 63 I HA 0.826 4.996 4.170 -0.000 0.000 0.313 63 I C 0.121 176.137 176.117 -0.169 0.000 0.998 63 I CA -1.302 59.926 61.300 -0.119 0.000 1.140 63 I CB 1.296 39.276 38.000 -0.033 0.000 1.327 63 I HN 0.408 nan 8.210 nan 0.000 0.491 64 A N 2.489 125.218 122.820 -0.151 0.000 2.462 64 A HA 0.668 4.988 4.320 -0.000 0.000 0.243 64 A C 0.437 177.974 177.584 -0.079 0.000 1.076 64 A CA 0.706 52.671 52.037 -0.119 0.000 0.773 64 A CB -0.593 18.355 19.000 -0.087 0.000 1.010 64 A HN 1.431 nan 8.150 nan 0.000 0.493 65 G N -0.614 108.159 108.800 -0.045 0.000 2.327 65 G HA2 0.449 4.409 3.960 -0.000 0.000 0.291 65 G HA3 0.449 4.409 3.960 -0.000 0.000 0.291 65 G C -1.368 173.467 174.900 -0.108 0.000 1.290 65 G CA -0.167 44.852 45.100 -0.136 0.000 0.857 65 G HN 1.175 nan 8.290 nan 0.000 0.520 66 V N 1.085 120.865 119.914 -0.224 0.000 2.406 66 V HA 0.542 4.662 4.120 -0.000 0.000 0.272 66 V C -0.602 175.354 176.094 -0.230 0.000 1.043 66 V CA -0.237 61.968 62.300 -0.158 0.000 0.915 66 V CB 0.165 31.904 31.823 -0.140 0.000 0.988 66 V HN 0.547 nan 8.190 nan 0.000 0.466 67 Y N 3.247 123.361 120.300 -0.311 0.000 2.534 67 Y HA 0.667 5.217 4.550 -0.000 0.000 0.329 67 Y C 0.254 175.878 175.900 -0.460 0.000 1.154 67 Y CA -0.834 57.036 58.100 -0.383 0.000 1.192 67 Y CB 1.917 39.913 38.460 -0.773 0.000 1.275 67 Y HN 0.488 nan 8.280 nan 0.000 0.491 68 K N 2.186 122.533 120.400 -0.089 0.000 2.507 68 K HA 0.519 4.839 4.320 -0.000 0.000 0.251 68 K C -1.772 174.865 176.600 0.062 0.000 0.943 68 K CA -0.496 55.663 56.287 -0.213 0.000 0.794 68 K CB 1.071 33.017 32.500 -0.923 0.000 1.188 68 K HN 0.683 nan 8.250 nan 0.000 0.428 69 M N 4.136 123.830 119.600 0.157 0.000 2.149 69 M HA 0.369 4.849 4.480 -0.000 0.000 0.342 69 M C -0.420 175.842 176.300 -0.062 0.000 1.068 69 M CA -0.686 54.633 55.300 0.031 0.000 0.991 69 M CB 1.770 34.384 32.600 0.023 0.000 1.596 69 M HN 0.459 nan 8.290 nan 0.000 0.439 70 R N 3.372 123.789 120.500 -0.138 0.000 2.265 70 R HA 0.552 4.892 4.340 -0.000 0.000 0.328 70 R C -1.803 174.378 176.300 -0.199 0.000 0.969 70 R CA -0.264 55.794 56.100 -0.071 0.000 0.832 70 R CB 0.855 31.140 30.300 -0.025 0.000 1.139 70 R HN 0.519 nan 8.270 nan 0.000 0.457 71 F N 2.446 122.384 119.950 -0.020 0.000 2.420 71 F HA 0.258 4.785 4.527 0.000 0.000 0.342 71 F C 0.657 176.458 175.800 0.003 0.000 1.113 71 F CA -0.735 57.237 58.000 -0.046 0.000 1.059 71 F CB 1.725 40.656 39.000 -0.115 0.000 1.128 71 F HN 0.318 nan 8.300 nan 0.000 0.475 72 E N 2.244 122.540 120.200 0.161 0.000 2.122 72 E HA 0.045 4.395 4.350 -0.000 0.000 0.288 72 E C 1.310 178.023 176.600 0.188 0.000 1.260 72 E CA 0.049 56.541 56.400 0.155 0.000 1.344 72 E CB 0.163 29.919 29.700 0.093 0.000 1.337 72 E HN 0.780 nan 8.360 nan 0.000 0.484 73 T N -2.331 112.348 114.554 0.208 0.000 2.746 73 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 73 T C 1.952 176.870 174.700 0.363 0.000 1.039 73 T CA 1.178 63.435 62.100 0.260 0.000 1.142 73 T CB -0.229 68.772 68.868 0.222 0.000 0.866 73 T HN 0.326 nan 8.240 nan 0.000 0.444 74 G N 1.870 110.834 108.800 0.274 0.000 2.459 74 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 74 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 74 G C 1.715 176.743 174.900 0.214 0.000 1.183 74 G CA 0.939 46.177 45.100 0.230 0.000 0.776 74 G HN 0.558 nan 8.290 nan 0.000 0.552 75 K N -0.840 119.666 120.400 0.178 0.000 2.097 75 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 75 K C 2.152 178.819 176.600 0.112 0.000 1.050 75 K CA 0.939 57.302 56.287 0.126 0.000 0.938 75 K CB -0.340 32.219 32.500 0.099 0.000 0.718 75 K HN 0.418 nan 8.250 nan 0.000 0.442 76 Y N -0.154 120.150 120.300 0.007 0.000 2.128 76 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 76 Y C 1.627 177.441 175.900 -0.143 0.000 1.154 76 Y CA 1.607 59.640 58.100 -0.113 0.000 1.149 76 Y CB -0.339 37.997 38.460 -0.206 0.000 0.976 76 Y HN 0.094 nan 8.280 nan 0.000 0.505 77 W N 0.733 122.038 121.300 0.008 0.000 2.388 77 W HA -0.109 4.551 4.660 -0.000 0.000 0.294 77 W C 2.338 178.786 176.519 -0.117 0.000 1.212 77 W CA 1.516 58.796 57.345 -0.109 0.000 1.271 77 W CB -0.555 28.913 29.460 0.014 0.000 1.126 77 W HN 0.225 nan 8.180 nan 0.000 0.535 78 D N -0.092 120.399 120.400 0.152 0.000 2.144 78 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 78 D C 2.165 178.472 176.300 0.012 0.000 0.984 78 D CA 1.782 55.830 54.000 0.079 0.000 0.834 78 D CB -0.179 40.663 40.800 0.071 0.000 0.955 78 D HN 0.008 nan 8.370 nan 0.000 0.465 79 A N -0.107 122.685 122.820 -0.047 0.000 2.067 79 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 79 A C 2.032 179.537 177.584 -0.132 0.000 1.158 79 A CA 0.601 52.585 52.037 -0.088 0.000 0.661 79 A CB -0.546 18.392 19.000 -0.103 0.000 0.801 79 A HN 0.393 nan 8.150 nan 0.000 0.452 80 L N -0.987 120.125 121.223 -0.186 0.000 2.627 80 L HA 0.187 4.527 4.340 -0.000 0.000 0.233 80 L C 1.554 178.428 176.870 0.007 0.000 1.144 80 L CA 0.447 55.212 54.840 -0.126 0.000 0.892 80 L CB -0.346 41.588 42.059 -0.209 0.000 1.039 80 L HN 0.540 nan 8.230 nan 0.000 0.442 81 G N 0.433 109.247 108.800 0.023 0.000 2.147 81 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.244 81 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.244 81 G C -0.002 174.945 174.900 0.077 0.000 1.005 81 G CA 0.083 45.210 45.100 0.046 0.000 0.713 81 G HN 0.491 nan 8.290 nan 0.000 0.515 82 E N -0.860 119.418 120.200 0.129 0.000 2.369 82 E HA 0.592 4.942 4.350 -0.000 0.000 0.270 82 E C -0.278 176.374 176.600 0.086 0.000 0.909 82 E CA -0.548 55.918 56.400 0.109 0.000 0.775 82 E CB 1.811 31.592 29.700 0.135 0.000 1.270 82 E HN 0.100 nan 8.360 nan 0.000 0.445 83 T N -0.412 114.133 114.554 -0.014 0.000 2.918 83 T HA 0.309 4.659 4.350 -0.000 0.000 0.283 83 T C -0.766 173.783 174.700 -0.253 0.000 1.001 83 T CA -0.357 61.711 62.100 -0.053 0.000 1.041 83 T CB 0.733 69.583 68.868 -0.031 0.000 1.028 83 T HN 0.514 nan 8.240 nan 0.000 0.511 84 C N 4.737 123.915 119.300 -0.204 0.000 2.507 84 C HA 0.578 5.038 4.460 -0.000 0.000 0.319 84 C C 1.401 176.208 174.990 -0.306 0.000 1.208 84 C CA -0.993 57.807 59.018 -0.365 0.000 1.619 84 C CB -0.167 27.565 27.740 -0.013 0.000 2.230 84 C HN 1.031 nan 8.230 nan 0.000 0.492 85 F N 3.249 122.763 119.950 -0.726 0.000 2.269 85 F HA 0.159 4.686 4.527 0.000 0.000 0.301 85 F C 0.126 175.555 175.800 -0.618 0.000 1.082 85 F CA 1.063 58.666 58.000 -0.661 0.000 1.360 85 F CB -0.173 38.349 39.000 -0.798 0.000 1.041 85 F HN 0.678 nan 8.300 nan 0.000 0.512 86 Y N 1.783 122.003 120.300 -0.133 0.000 2.369 86 Y HA 0.323 4.873 4.550 -0.000 0.000 0.337 86 Y C -1.409 174.403 175.900 -0.146 0.000 0.961 86 Y CA -3.376 54.604 58.100 -0.200 0.000 1.186 86 Y CB 0.107 38.513 38.460 -0.091 0.000 1.139 86 Y HN -0.126 nan 8.280 nan 0.000 0.494 87 P HA -0.134 nan 4.420 nan 0.000 0.221 87 P C -0.782 176.611 177.300 0.155 0.000 1.150 87 P CA 1.556 64.669 63.100 0.021 0.000 0.800 87 P CB 0.278 31.977 31.700 -0.001 0.000 0.787 88 Y N -4.825 115.511 120.300 0.060 0.000 2.702 88 Y HA 0.618 5.168 4.550 -0.000 0.000 0.336 88 Y C -1.648 174.230 175.900 -0.037 0.000 1.203 88 Y CA -1.652 56.466 58.100 0.030 0.000 1.072 88 Y CB 0.511 38.981 38.460 0.016 0.000 1.327 88 Y HN -0.391 nan 8.280 nan 0.000 0.456 89 V N 1.667 121.640 119.914 0.098 0.000 2.588 89 V HA 0.443 4.563 4.120 -0.000 0.000 0.304 89 V C -0.941 175.230 176.094 0.128 0.000 1.042 89 V CA -0.796 61.421 62.300 -0.138 0.000 0.877 89 V CB 1.763 33.221 31.823 -0.608 0.000 0.996 89 V HN 0.801 nan 8.190 nan 0.000 0.425 90 E N 4.927 125.185 120.200 0.098 0.000 2.191 90 E HA 0.542 4.892 4.350 -0.000 0.000 0.263 90 E C -1.214 175.450 176.600 0.105 0.000 0.881 90 E CA -0.525 55.935 56.400 0.100 0.000 0.757 90 E CB 2.648 32.353 29.700 0.009 0.000 1.147 90 E HN 0.536 nan 8.360 nan 0.000 0.414 91 I N 3.365 124.053 120.570 0.196 0.000 2.328 91 I HA 0.236 4.406 4.170 -0.000 0.000 0.287 91 I C -0.394 175.908 176.117 0.309 0.000 1.012 91 I CA -0.843 60.612 61.300 0.259 0.000 1.195 91 I CB 1.239 39.439 38.000 0.334 0.000 1.350 91 I HN 0.147 nan 8.210 nan 0.000 0.464 92 V N 7.746 127.797 119.914 0.229 0.000 2.427 92 V HA 0.514 4.634 4.120 -0.000 0.000 0.286 92 V C -0.386 175.881 176.094 0.288 0.000 1.034 92 V CA -0.452 61.938 62.300 0.151 0.000 0.893 92 V CB 1.218 33.107 31.823 0.109 0.000 0.982 92 V HN 0.573 nan 8.190 nan 0.000 0.452 93 F N 1.199 121.255 119.950 0.176 0.000 2.631 93 F HA 0.749 5.276 4.527 0.000 0.000 0.308 93 F C -0.355 175.534 175.800 0.149 0.000 1.097 93 F CA -0.908 57.176 58.000 0.139 0.000 0.952 93 F CB 1.420 40.482 39.000 0.103 0.000 1.307 93 F HN 0.234 nan 8.300 nan 0.000 0.450 94 T N 4.309 118.999 114.554 0.227 0.000 2.767 94 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 94 T C -0.440 174.325 174.700 0.108 0.000 0.963 94 T CA -0.339 61.833 62.100 0.119 0.000 1.019 94 T CB 0.788 69.710 68.868 0.090 0.000 0.923 94 T HN 0.410 nan 8.240 nan 0.000 0.468 95 I N 4.378 124.976 120.570 0.047 0.000 2.382 95 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 95 I C 1.443 177.532 176.117 -0.047 0.000 1.002 95 I CA -0.456 60.792 61.300 -0.086 0.000 1.135 95 I CB 1.302 39.180 38.000 -0.204 0.000 1.288 95 I HN 0.773 nan 8.210 nan 0.000 0.448 96 T N 1.474 116.027 114.554 -0.001 0.000 3.018 96 T HA 0.102 4.452 4.350 -0.000 0.000 0.246 96 T C 0.792 175.504 174.700 0.019 0.000 1.026 96 T CA 0.049 62.153 62.100 0.007 0.000 1.081 96 T CB 0.207 69.097 68.868 0.036 0.000 0.970 96 T HN 0.381 nan 8.240 nan 0.000 0.475 97 N N 1.258 120.015 118.700 0.094 0.000 2.501 97 N HA 0.296 5.036 4.740 -0.000 0.000 0.245 97 N C -0.065 175.570 175.510 0.209 0.000 0.974 97 N CA -0.129 53.005 53.050 0.139 0.000 0.941 97 N CB 1.588 40.180 38.487 0.175 0.000 1.122 97 N HN 0.004 nan 8.380 nan 0.000 0.507 98 T N 0.681 115.288 114.554 0.087 0.000 3.107 98 T HA -0.009 4.341 4.350 -0.000 0.000 0.249 98 T C 1.437 176.297 174.700 0.266 0.000 1.096 98 T CA 0.701 62.833 62.100 0.054 0.000 1.012 98 T CB 0.057 68.812 68.868 -0.188 0.000 0.977 98 T HN 0.620 nan 8.240 nan 0.000 0.527 99 S N -0.313 115.513 115.700 0.210 0.000 2.535 99 S HA 0.250 4.720 4.470 -0.000 0.000 0.214 99 S C 0.715 175.411 174.600 0.161 0.000 0.980 99 S CA -0.416 57.889 58.200 0.174 0.000 0.907 99 S CB 0.095 63.359 63.200 0.107 0.000 0.790 99 S HN 0.446 nan 8.310 nan 0.000 0.510 100 Q N 0.895 120.797 119.800 0.170 0.000 2.249 100 Q HA 0.266 4.606 4.340 -0.000 0.000 0.226 100 Q C -0.423 175.565 176.000 -0.021 0.000 0.983 100 Q CA -0.571 55.225 55.803 -0.011 0.000 0.930 100 Q CB 0.519 29.113 28.738 -0.240 0.000 1.193 100 Q HN 0.491 nan 8.270 nan 0.000 0.508 101 H N 0.738 119.685 119.070 -0.205 0.000 2.502 101 H HA 0.209 4.765 4.556 -0.000 0.000 0.327 101 H C -1.492 173.627 175.328 -0.347 0.000 1.099 101 H CA -0.200 55.750 56.048 -0.164 0.000 1.323 101 H CB 0.384 30.082 29.762 -0.108 0.000 1.450 101 H HN 0.516 nan 8.280 nan 0.000 0.502 102 Y N 4.080 124.027 120.300 -0.588 0.000 2.326 102 Y HA 0.175 4.725 4.550 -0.000 0.000 0.331 102 Y C 0.248 175.963 175.900 -0.309 0.000 0.962 102 Y CA -0.664 57.261 58.100 -0.291 0.000 1.167 102 Y CB 0.896 39.249 38.460 -0.179 0.000 1.148 102 Y HN 0.591 nan 8.280 nan 0.000 0.463 103 H N 3.696 122.747 119.070 -0.032 0.000 2.556 103 H HA 0.550 5.106 4.556 -0.000 0.000 0.310 103 H C -1.352 173.959 175.328 -0.027 0.000 1.057 103 H CA -0.523 55.543 56.048 0.030 0.000 1.264 103 H CB 1.207 31.040 29.762 0.119 0.000 1.404 103 H HN 0.513 nan 8.280 nan 0.000 0.462 104 V N 9.117 128.820 119.914 -0.351 0.000 2.315 104 V HA 0.186 4.305 4.120 -0.000 0.000 0.265 104 V C -2.179 173.774 176.094 -0.235 0.000 1.019 104 V CA -1.245 60.882 62.300 -0.288 0.000 0.824 104 V CB 0.822 32.412 31.823 -0.388 0.000 1.072 104 V HN 0.705 nan 8.190 nan 0.000 0.448 105 P HA 0.468 nan 4.420 nan 0.000 0.282 105 P C -1.061 176.095 177.300 -0.240 0.000 1.287 105 P CA -0.617 62.353 63.100 -0.217 0.000 0.792 105 P CB 2.083 33.710 31.700 -0.121 0.000 1.163 106 L N 0.488 121.514 121.223 -0.329 0.000 2.476 106 L HA 0.472 4.812 4.340 -0.000 0.000 0.269 106 L C -1.487 175.205 176.870 -0.297 0.000 0.965 106 L CA -0.863 53.702 54.840 -0.458 0.000 0.845 106 L CB 1.385 42.843 42.059 -1.002 0.000 1.259 106 L HN 0.127 nan 8.230 nan 0.000 0.403 107 L N 5.742 126.865 121.223 -0.166 0.000 2.275 107 L HA 0.764 5.104 4.340 -0.000 0.000 0.288 107 L C -1.461 175.400 176.870 -0.014 0.000 1.046 107 L CA -0.123 54.663 54.840 -0.088 0.000 0.805 107 L CB 1.356 43.394 42.059 -0.034 0.000 1.193 107 L HN 0.730 nan 8.230 nan 0.000 0.426 108 L N 4.859 126.097 121.223 0.025 0.000 2.436 108 L HA 0.771 5.111 4.340 -0.000 0.000 0.268 108 L C -0.312 176.738 176.870 0.299 0.000 0.974 108 L CA 0.161 55.094 54.840 0.156 0.000 0.826 108 L CB 2.170 44.287 42.059 0.097 0.000 1.291 108 L HN 0.797 nan 8.230 nan 0.000 0.406 109 S N 3.792 119.681 115.700 0.315 0.000 2.753 109 S HA 0.598 5.068 4.470 -0.000 0.000 0.302 109 S C 0.867 175.507 174.600 0.067 0.000 1.104 109 S CA -0.764 57.621 58.200 0.307 0.000 0.968 109 S CB 1.148 64.455 63.200 0.178 0.000 1.278 109 S HN 0.666 nan 8.310 nan 0.000 0.549 110 R N -0.733 119.467 120.500 -0.499 0.000 2.189 110 R HA 0.111 4.451 4.340 -0.000 0.000 0.223 110 R C 0.035 175.804 176.300 -0.885 0.000 1.092 110 R CA 1.171 56.642 56.100 -1.049 0.000 0.989 110 R CB -0.393 29.151 30.300 -1.260 0.000 0.876 110 R HN 0.639 nan 8.270 nan 0.000 0.457 111 F N -0.657 119.289 119.950 -0.006 0.000 2.817 111 F HA 0.173 4.700 4.527 -0.000 0.000 0.319 111 F C -0.026 175.913 175.800 0.231 0.000 1.136 111 F CA -0.465 57.545 58.000 0.016 0.000 1.177 111 F CB 0.890 39.797 39.000 -0.155 0.000 1.088 111 F HN -0.202 nan 8.300 nan 0.000 0.520 112 S N -0.222 115.757 115.700 0.465 0.000 2.543 112 S HA 0.731 5.201 4.470 -0.000 0.000 0.274 112 S C -1.356 173.411 174.600 0.278 0.000 1.149 112 S CA -0.693 57.705 58.200 0.330 0.000 0.866 112 S CB 1.899 65.199 63.200 0.167 0.000 1.111 112 S HN 0.240 nan 8.310 nan 0.000 0.457 113 Y N -0.730 119.552 120.300 -0.030 0.000 2.625 113 Y HA 0.903 5.453 4.550 -0.000 0.000 0.338 113 Y C -0.713 175.116 175.900 -0.118 0.000 1.123 113 Y CA -0.521 57.506 58.100 -0.121 0.000 1.046 113 Y CB 1.198 39.500 38.460 -0.263 0.000 1.299 113 Y HN 1.247 nan 8.280 nan 0.000 0.464 114 S N 0.375 116.114 115.700 0.064 0.000 2.596 114 S HA 0.823 5.293 4.470 -0.000 0.000 0.270 114 S C -1.267 173.340 174.600 0.012 0.000 1.155 114 S CA -0.486 57.712 58.200 -0.005 0.000 0.827 114 S CB 1.822 64.999 63.200 -0.038 0.000 1.130 114 S HN 1.198 nan 8.310 nan 0.000 0.467 115 T N 0.409 114.963 114.554 -0.001 0.000 2.923 115 T HA 0.741 5.091 4.350 -0.000 0.000 0.311 115 T C -1.772 172.926 174.700 -0.003 0.000 1.183 115 T CA -0.242 61.845 62.100 -0.022 0.000 1.020 115 T CB 1.811 70.665 68.868 -0.023 0.000 1.165 115 T HN 0.882 nan 8.240 nan 0.000 0.482 116 T N 3.637 118.190 114.554 -0.002 0.000 2.991 116 T HA 0.445 4.795 4.350 -0.000 0.000 0.303 116 T C -0.630 174.086 174.700 0.026 0.000 1.015 116 T CA -0.811 61.301 62.100 0.021 0.000 1.007 116 T CB 1.534 70.422 68.868 0.034 0.000 1.034 116 T HN 0.593 nan 8.240 nan 0.000 0.446 117 R N 1.925 122.444 120.500 0.033 0.000 2.502 117 R HA 0.358 4.698 4.340 -0.000 0.000 0.292 117 R C 0.266 176.614 176.300 0.080 0.000 0.998 117 R CA 0.274 56.405 56.100 0.051 0.000 1.056 117 R CB 0.050 30.401 30.300 0.085 0.000 0.939 117 R HN 0.906 nan 8.270 nan 0.000 0.411 118 G N 1.374 110.250 108.800 0.126 0.000 2.644 118 G HA2 0.374 4.334 3.960 -0.000 0.000 0.307 118 G HA3 0.374 4.334 3.960 -0.000 0.000 0.307 118 G C -1.081 173.884 174.900 0.108 0.000 1.250 118 G CA -0.448 44.734 45.100 0.137 0.000 0.996 118 G HN 0.600 nan 8.290 nan 0.000 0.489 119 S N 0.000 115.732 115.700 0.053 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.233 58.200 0.056 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