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 2h6u_1_E DATA FIRST_RESID 6 DATA SEQUENCE LSPLSTHVLN IAQGVPGANM TIVLHRLDPV SSAWNILTTG ITNDDGRCPG DATA SEQUENCE LITKENFIAG VYKMRFETGK YWDALGETCF YPYVEIVFTI TNTSQHYHVP DATA SEQUENCE LLLSRFSYST YRGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.878 176.870 0.013 0.000 1.165 6 L CA 0.000 54.846 54.840 0.009 0.000 0.813 6 L CB 0.000 42.064 42.059 0.009 0.000 0.961 7 S N 1.688 117.387 115.700 -0.001 0.000 2.549 7 S HA 0.250 4.720 4.470 -0.000 0.000 0.283 7 S C -1.526 173.029 174.600 -0.075 0.000 1.320 7 S CA -0.763 57.401 58.200 -0.061 0.000 1.058 7 S CB 0.724 63.872 63.200 -0.086 0.000 0.882 7 S HN 0.478 nan 8.310 nan 0.000 0.498 8 P HA 0.089 nan 4.420 nan 0.000 0.233 8 P C -0.086 176.680 177.300 -0.890 0.000 1.167 8 P CA 0.229 63.082 63.100 -0.411 0.000 0.770 8 P CB 0.038 31.489 31.700 -0.415 0.000 0.837 9 L N 0.653 121.430 121.223 -0.743 0.000 2.325 9 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 9 L C -0.169 176.541 176.870 -0.267 0.000 1.004 9 L CA -0.628 53.868 54.840 -0.573 0.000 0.823 9 L CB 1.520 43.250 42.059 -0.549 0.000 1.236 9 L HN -0.133 nan 8.230 nan 0.000 0.415 10 S N 2.278 117.905 115.700 -0.122 0.000 2.671 10 S HA 0.905 5.375 4.470 -0.000 0.000 0.299 10 S C -0.333 174.259 174.600 -0.012 0.000 1.116 10 S CA -0.598 57.654 58.200 0.087 0.000 0.912 10 S CB 2.001 65.436 63.200 0.392 0.000 1.130 10 S HN 0.698 nan 8.310 nan 0.000 0.501 11 T N -0.675 113.882 114.554 0.005 0.000 2.812 11 T HA 0.569 4.919 4.350 -0.000 0.000 0.294 11 T C -2.061 172.701 174.700 0.103 0.000 1.159 11 T CA -0.516 61.522 62.100 -0.102 0.000 1.008 11 T CB 1.446 70.326 68.868 0.021 0.000 1.289 11 T HN 0.877 nan 8.240 nan 0.000 0.514 12 H N 0.473 119.500 119.070 -0.072 0.000 3.099 12 H HA 0.546 5.101 4.556 -0.000 0.000 0.342 12 H C -1.895 173.407 175.328 -0.043 0.000 1.054 12 H CA -0.684 55.379 56.048 0.025 0.000 1.328 12 H CB 1.372 31.227 29.762 0.155 0.000 1.876 12 H HN 0.420 nan 8.280 nan 0.000 0.495 13 V N 6.809 126.725 119.914 0.003 0.000 2.370 13 V HA 0.326 4.446 4.120 -0.000 0.000 0.283 13 V C -0.310 175.605 176.094 -0.298 0.000 1.023 13 V CA -0.568 61.616 62.300 -0.193 0.000 0.857 13 V CB 1.320 33.039 31.823 -0.173 0.000 0.985 13 V HN 0.450 nan 8.190 nan 0.000 0.443 14 L N 4.272 125.305 121.223 -0.317 0.000 2.325 14 L HA 0.517 4.856 4.340 -0.000 0.000 0.281 14 L C 0.290 177.084 176.870 -0.126 0.000 1.004 14 L CA -0.383 54.309 54.840 -0.246 0.000 0.823 14 L CB 1.558 43.462 42.059 -0.257 0.000 1.236 14 L HN 0.485 nan 8.230 nan 0.000 0.415 15 N N 4.164 122.824 118.700 -0.066 0.000 2.421 15 N HA 0.097 4.837 4.740 -0.000 0.000 0.260 15 N C 0.890 176.461 175.510 0.101 0.000 1.173 15 N CA -0.114 52.968 53.050 0.052 0.000 0.960 15 N CB 0.715 39.249 38.487 0.077 0.000 1.273 15 N HN 0.748 nan 8.380 nan 0.000 0.497 16 I N 0.526 121.168 120.570 0.119 0.000 3.291 16 I HA 0.082 4.251 4.170 -0.000 0.000 0.279 16 I C 1.392 177.588 176.117 0.131 0.000 1.294 16 I CA 0.321 61.681 61.300 0.101 0.000 1.428 16 I CB 0.053 38.105 38.000 0.086 0.000 1.070 16 I HN 0.260 nan 8.210 nan 0.000 0.478 17 A N 1.230 124.170 122.820 0.200 0.000 1.935 17 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 17 A C 2.239 179.924 177.584 0.168 0.000 1.178 17 A CA 0.913 53.071 52.037 0.200 0.000 0.640 17 A CB -0.244 18.930 19.000 0.290 0.000 0.825 17 A HN 0.592 nan 8.150 nan 0.000 0.447 18 Q N -1.839 118.068 119.800 0.177 0.000 2.317 18 Q HA 0.285 4.625 4.340 -0.000 0.000 0.220 18 Q C 0.848 176.901 176.000 0.088 0.000 0.873 18 Q CA 0.293 56.174 55.803 0.129 0.000 0.936 18 Q CB 0.600 29.420 28.738 0.135 0.000 1.105 18 Q HN 0.804 nan 8.270 nan 0.000 0.520 19 G N 1.696 110.545 108.800 0.082 0.000 2.176 19 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.252 19 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.252 19 G C 0.091 175.020 174.900 0.048 0.000 1.024 19 G CA 0.440 45.574 45.100 0.057 0.000 0.755 19 G HN 0.361 nan 8.290 nan 0.000 0.507 20 V N -3.902 116.041 119.914 0.048 0.000 3.001 20 V HA 0.950 5.070 4.120 -0.000 0.000 0.314 20 V C -2.367 173.744 176.094 0.028 0.000 1.099 20 V CA -2.994 59.331 62.300 0.042 0.000 0.989 20 V CB 2.122 33.972 31.823 0.044 0.000 1.040 20 V HN 0.028 nan 8.190 nan 0.000 0.434 21 P HA 0.262 nan 4.420 nan 0.000 0.268 21 P C 0.366 177.671 177.300 0.007 0.000 1.205 21 P CA 0.438 63.557 63.100 0.033 0.000 0.771 21 P CB 0.476 32.237 31.700 0.102 0.000 0.858 22 G N 2.187 110.938 108.800 -0.082 0.000 2.865 22 G HA2 0.402 4.362 3.960 -0.000 0.000 0.292 22 G HA3 0.402 4.362 3.960 -0.000 0.000 0.292 22 G C 0.289 175.135 174.900 -0.092 0.000 0.800 22 G CA -0.128 44.845 45.100 -0.213 0.000 1.838 22 G HN 0.662 nan 8.290 nan 0.000 0.535 23 A N 2.392 125.260 122.820 0.080 0.000 2.351 23 A HA 0.533 4.853 4.320 -0.000 0.000 0.257 23 A C 1.070 178.729 177.584 0.125 0.000 1.087 23 A CA -0.174 51.911 52.037 0.080 0.000 0.798 23 A CB 0.023 19.064 19.000 0.068 0.000 1.033 23 A HN 0.901 nan 8.150 nan 0.000 0.488 24 N N -1.430 117.313 118.700 0.072 0.000 2.741 24 N HA -0.162 4.578 4.740 -0.000 0.000 0.250 24 N C -0.307 175.264 175.510 0.102 0.000 1.115 24 N CA 0.860 53.953 53.050 0.071 0.000 0.724 24 N CB -1.248 37.274 38.487 0.059 0.000 1.090 24 N HN 0.795 nan 8.380 nan 0.000 0.558 25 M N 1.167 120.807 119.600 0.068 0.000 2.209 25 M HA 0.192 4.672 4.480 -0.000 0.000 0.355 25 M C -0.174 176.136 176.300 0.016 0.000 1.171 25 M CA -0.076 55.254 55.300 0.049 0.000 1.069 25 M CB 0.865 33.408 32.600 -0.095 0.000 1.622 25 M HN -0.032 nan 8.290 nan 0.000 0.459 26 T N 6.405 120.971 114.554 0.021 0.000 2.851 26 T HA 0.441 4.790 4.350 -0.000 0.000 0.298 26 T C -0.232 174.425 174.700 -0.072 0.000 0.977 26 T CA 0.090 62.177 62.100 -0.022 0.000 1.126 26 T CB -0.049 68.811 68.868 -0.014 0.000 0.916 26 T HN 0.515 nan 8.240 nan 0.000 0.529 27 I N 3.132 123.619 120.570 -0.138 0.000 2.545 27 I HA 0.508 4.678 4.170 -0.000 0.000 0.292 27 I C -0.756 175.210 176.117 -0.252 0.000 1.040 27 I CA -1.111 60.022 61.300 -0.279 0.000 1.068 27 I CB 2.257 40.044 38.000 -0.354 0.000 1.251 27 I HN 0.248 nan 8.210 nan 0.000 0.424 28 V N 6.162 125.896 119.914 -0.300 0.000 2.531 28 V HA 0.400 4.520 4.120 -0.000 0.000 0.301 28 V C -0.634 175.260 176.094 -0.333 0.000 1.034 28 V CA -0.644 61.481 62.300 -0.291 0.000 0.865 28 V CB 2.263 33.933 31.823 -0.256 0.000 0.995 28 V HN 0.424 nan 8.190 nan 0.000 0.424 29 L N 5.016 126.046 121.223 -0.322 0.000 2.295 29 L HA 0.691 5.031 4.340 -0.000 0.000 0.285 29 L C -0.527 176.158 176.870 -0.308 0.000 1.035 29 L CA 0.365 55.080 54.840 -0.208 0.000 0.806 29 L CB 1.032 43.048 42.059 -0.071 0.000 1.214 29 L HN 0.721 nan 8.230 nan 0.000 0.426 30 H N 3.172 122.235 119.070 -0.011 0.000 2.731 30 H HA 0.696 5.252 4.556 -0.000 0.000 0.368 30 H C -0.902 174.482 175.328 0.094 0.000 1.168 30 H CA -0.885 55.192 56.048 0.049 0.000 1.181 30 H CB 1.685 31.468 29.762 0.035 0.000 1.743 30 H HN 0.506 nan 8.280 nan 0.000 0.547 31 R N 1.776 122.394 120.500 0.197 0.000 2.561 31 R HA 0.307 4.647 4.340 -0.000 0.000 0.297 31 R C -1.310 174.967 176.300 -0.039 0.000 0.969 31 R CA -1.171 54.854 56.100 -0.125 0.000 0.879 31 R CB 1.353 31.354 30.300 -0.499 0.000 1.178 31 R HN 0.480 nan 8.270 nan 0.000 0.445 32 L N 3.591 124.653 121.223 -0.267 0.000 2.499 32 L HA 0.058 4.397 4.340 -0.000 0.000 0.273 32 L C -0.160 176.460 176.870 -0.417 0.000 1.195 32 L CA 0.719 55.148 54.840 -0.685 0.000 0.882 32 L CB 0.496 42.011 42.059 -0.906 0.000 1.133 32 L HN 0.545 nan 8.230 nan 0.000 0.483 33 D N 7.428 127.604 120.400 -0.373 0.000 2.338 33 D HA 0.108 4.748 4.640 -0.000 0.000 0.255 33 D C -1.753 174.400 176.300 -0.246 0.000 1.237 33 D CA -1.421 52.432 54.000 -0.246 0.000 0.883 33 D CB 1.488 42.173 40.800 -0.192 0.000 1.087 33 D HN 0.428 nan 8.370 nan 0.000 0.485 34 P HA -0.068 nan 4.420 nan 0.000 0.242 34 P C 1.083 178.302 177.300 -0.135 0.000 1.197 34 P CA 0.303 63.302 63.100 -0.170 0.000 0.765 34 P CB 0.669 32.286 31.700 -0.138 0.000 0.936 35 V N -0.451 119.387 119.914 -0.127 0.000 2.784 35 V HA 0.009 4.128 4.120 -0.000 0.000 0.231 35 V C 1.720 177.751 176.094 -0.106 0.000 1.128 35 V CA 1.170 63.410 62.300 -0.100 0.000 1.178 35 V CB -0.967 30.808 31.823 -0.080 0.000 0.943 35 V HN 0.199 nan 8.190 nan 0.000 0.500 36 S N 1.031 116.664 115.700 -0.113 0.000 2.633 36 S HA 0.121 4.591 4.470 -0.000 0.000 0.257 36 S C 0.881 175.380 174.600 -0.169 0.000 1.265 36 S CA 0.366 58.496 58.200 -0.118 0.000 0.980 36 S CB 0.913 64.051 63.200 -0.104 0.000 1.017 36 S HN 0.662 nan 8.310 nan 0.000 0.577 37 S N -0.752 114.838 115.700 -0.184 0.000 2.588 37 S HA 0.533 5.003 4.470 -0.000 0.000 0.245 37 S C 0.287 174.665 174.600 -0.369 0.000 1.021 37 S CA -0.367 57.668 58.200 -0.275 0.000 1.006 37 S CB -0.870 62.200 63.200 -0.216 0.000 0.830 37 S HN 1.068 nan 8.310 nan 0.000 0.468 38 A N 0.969 123.616 122.820 -0.287 0.000 2.388 38 A HA 0.543 4.862 4.320 -0.000 0.000 0.257 38 A C -0.520 176.864 177.584 -0.333 0.000 1.095 38 A CA -0.660 51.236 52.037 -0.236 0.000 0.791 38 A CB 0.003 18.936 19.000 -0.112 0.000 1.029 38 A HN 0.739 nan 8.150 nan 0.000 0.489 39 W N 2.469 123.689 121.300 -0.133 0.000 2.416 39 W HA 0.257 4.917 4.660 -0.000 0.000 0.318 39 W C -0.039 176.440 176.519 -0.067 0.000 1.150 39 W CA -0.414 56.833 57.345 -0.162 0.000 1.392 39 W CB 0.581 29.831 29.460 -0.351 0.000 1.311 39 W HN 0.566 nan 8.180 nan 0.000 0.436 40 N N 4.411 123.238 118.700 0.212 0.000 2.444 40 N HA 0.276 5.016 4.740 -0.000 0.000 0.271 40 N C -0.042 175.646 175.510 0.296 0.000 1.069 40 N CA -0.372 52.793 53.050 0.191 0.000 0.965 40 N CB 1.222 39.747 38.487 0.063 0.000 1.092 40 N HN 0.260 nan 8.380 nan 0.000 0.476 41 I N 2.416 123.153 120.570 0.277 0.000 2.618 41 I HA -0.106 4.064 4.170 -0.000 0.000 0.284 41 I C 1.032 177.133 176.117 -0.025 0.000 1.146 41 I CA -0.225 61.086 61.300 0.018 0.000 1.425 41 I CB 0.552 38.527 38.000 -0.042 0.000 1.383 41 I HN 0.296 nan 8.210 nan 0.000 0.562 42 L N 4.012 125.186 121.223 -0.082 0.000 2.349 42 L HA 0.220 4.560 4.340 -0.000 0.000 0.200 42 L C 0.893 177.732 176.870 -0.051 0.000 1.064 42 L CA 1.303 56.130 54.840 -0.022 0.000 0.821 42 L CB -0.146 41.938 42.059 0.041 0.000 1.027 42 L HN 0.716 nan 8.230 nan 0.000 0.476 43 T N -0.818 113.672 114.554 -0.106 0.000 2.982 43 T HA 0.515 4.865 4.350 -0.000 0.000 0.321 43 T C -0.987 173.626 174.700 -0.144 0.000 1.229 43 T CA -0.382 61.659 62.100 -0.099 0.000 1.044 43 T CB 1.234 70.058 68.868 -0.073 0.000 1.184 43 T HN 0.167 nan 8.240 nan 0.000 0.477 44 T N 1.299 115.785 114.554 -0.112 0.000 2.792 44 T HA 0.823 5.173 4.350 -0.000 0.000 0.280 44 T C 0.260 174.907 174.700 -0.088 0.000 0.990 44 T CA -0.488 61.544 62.100 -0.115 0.000 0.960 44 T CB 1.385 70.197 68.868 -0.093 0.000 0.939 44 T HN 0.884 nan 8.240 nan 0.000 0.439 45 G N 1.855 110.598 108.800 -0.095 0.000 2.949 45 G HA2 0.781 4.740 3.960 -0.000 0.000 0.285 45 G HA3 0.781 4.740 3.960 -0.000 0.000 0.285 45 G C -1.499 173.363 174.900 -0.063 0.000 1.395 45 G CA -1.166 43.891 45.100 -0.071 0.000 0.901 45 G HN 0.874 nan 8.290 nan 0.000 0.519 46 I N 0.541 121.086 120.570 -0.042 0.000 2.686 46 I HA 0.312 4.482 4.170 -0.000 0.000 0.295 46 I C 0.406 176.513 176.117 -0.015 0.000 1.114 46 I CA -0.908 60.377 61.300 -0.025 0.000 1.038 46 I CB 2.640 40.633 38.000 -0.012 0.000 1.238 46 I HN 0.642 nan 8.210 nan 0.000 0.420 47 T N 1.044 115.596 114.554 -0.005 0.000 2.926 47 T HA 0.201 4.550 4.350 -0.000 0.000 0.307 47 T C 0.098 174.807 174.700 0.015 0.000 1.059 47 T CA -0.731 61.375 62.100 0.009 0.000 1.122 47 T CB 0.509 69.388 68.868 0.017 0.000 0.972 47 T HN 0.677 nan 8.240 nan 0.000 0.545 48 N N 1.427 120.136 118.700 0.016 0.000 2.381 48 N HA 0.181 4.921 4.740 -0.000 0.000 0.289 48 N C 0.460 175.985 175.510 0.025 0.000 1.288 48 N CA -0.658 52.400 53.050 0.014 0.000 0.960 48 N CB -0.181 38.308 38.487 0.004 0.000 1.116 48 N HN 0.491 nan 8.380 nan 0.000 0.557 49 D N -1.611 118.801 120.400 0.021 0.000 2.219 49 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 49 D C 0.295 176.620 176.300 0.042 0.000 0.970 49 D CA 1.118 55.135 54.000 0.028 0.000 0.851 49 D CB -0.273 40.539 40.800 0.019 0.000 0.943 49 D HN 0.621 nan 8.370 nan 0.000 0.488 50 D N -1.062 119.361 120.400 0.039 0.000 2.328 50 D HA 0.122 4.761 4.640 -0.000 0.000 0.221 50 D C 1.240 177.621 176.300 0.135 0.000 1.072 50 D CA 0.542 54.579 54.000 0.061 0.000 0.850 50 D CB -0.046 40.754 40.800 0.001 0.000 0.922 50 D HN 0.173 nan 8.370 nan 0.000 0.516 51 G N 0.859 109.730 108.800 0.117 0.000 2.148 51 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 51 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 51 G C 0.450 175.473 174.900 0.205 0.000 0.981 51 G CA 0.248 45.446 45.100 0.164 0.000 0.670 51 G HN 0.400 nan 8.290 nan 0.000 0.528 52 R N -1.354 119.202 120.500 0.093 0.000 2.691 52 R HA 0.705 5.045 4.340 -0.000 0.000 0.259 52 R C -0.380 175.936 176.300 0.026 0.000 1.048 52 R CA -0.174 55.956 56.100 0.049 0.000 1.086 52 R CB 1.678 31.953 30.300 -0.042 0.000 1.166 52 R HN 0.356 nan 8.270 nan 0.000 0.526 53 C N 3.176 122.485 119.300 0.015 0.000 3.328 53 C HA 0.377 4.837 4.460 -0.000 0.000 0.230 53 C C -2.369 172.611 174.990 -0.017 0.000 1.232 53 C CA -2.013 56.999 59.018 -0.010 0.000 1.431 53 C CB -0.214 27.508 27.740 -0.030 0.000 1.818 53 C HN 0.596 nan 8.230 nan 0.000 0.484 54 P HA 0.312 nan 4.420 nan 0.000 0.269 54 P C 0.751 178.036 177.300 -0.025 0.000 1.215 54 P CA 1.389 64.480 63.100 -0.016 0.000 0.780 54 P CB 0.543 32.234 31.700 -0.016 0.000 0.898 55 G N 1.185 109.969 108.800 -0.028 0.000 2.149 55 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.235 55 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.235 55 G C 0.661 175.534 174.900 -0.044 0.000 1.018 55 G CA 0.147 45.228 45.100 -0.032 0.000 0.728 55 G HN 0.480 nan 8.290 nan 0.000 0.508 56 L N -1.152 120.035 121.223 -0.061 0.000 2.141 56 L HA 0.392 4.731 4.340 -0.000 0.000 0.209 56 L C 1.468 178.303 176.870 -0.059 0.000 1.094 56 L CA 1.453 56.251 54.840 -0.071 0.000 0.763 56 L CB 0.061 42.065 42.059 -0.092 0.000 0.908 56 L HN 0.551 nan 8.230 nan 0.000 0.437 57 I N -1.940 118.584 120.570 -0.078 0.000 2.984 57 I HA 0.140 4.310 4.170 -0.000 0.000 0.303 57 I C -0.376 175.712 176.117 -0.049 0.000 1.381 57 I CA -0.626 60.647 61.300 -0.044 0.000 0.988 57 I CB 2.378 40.355 38.000 -0.038 0.000 1.307 57 I HN -0.116 nan 8.210 nan 0.000 0.460 58 T N 1.371 115.929 114.554 0.007 0.000 2.918 58 T HA 0.311 4.661 4.350 -0.000 0.000 0.283 58 T C 0.785 175.520 174.700 0.058 0.000 1.001 58 T CA -0.480 61.632 62.100 0.018 0.000 1.041 58 T CB 1.773 70.661 68.868 0.033 0.000 1.028 58 T HN 0.676 nan 8.240 nan 0.000 0.511 59 K N 0.915 121.351 120.400 0.061 0.000 2.063 59 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 59 K C 2.112 178.806 176.600 0.157 0.000 1.048 59 K CA 2.135 58.497 56.287 0.125 0.000 0.928 59 K CB -0.646 31.913 32.500 0.098 0.000 0.713 59 K HN 0.857 nan 8.250 nan 0.000 0.442 60 E N -0.295 119.968 120.200 0.105 0.000 2.097 60 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 60 E C 1.354 178.021 176.600 0.111 0.000 1.000 60 E CA 1.586 58.041 56.400 0.091 0.000 0.804 60 E CB -0.231 29.507 29.700 0.062 0.000 0.740 60 E HN 0.379 nan 8.360 nan 0.000 0.454 61 N N -0.530 118.249 118.700 0.132 0.000 2.353 61 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 61 N C -0.497 175.164 175.510 0.252 0.000 1.098 61 N CA -0.049 53.091 53.050 0.149 0.000 0.872 61 N CB -0.017 38.543 38.487 0.121 0.000 0.970 61 N HN 0.045 nan 8.380 nan 0.000 0.467 62 F N 3.302 123.295 119.950 0.071 0.000 2.605 62 F HA 0.290 4.817 4.527 -0.000 0.000 0.352 62 F C 0.234 176.094 175.800 0.101 0.000 1.236 62 F CA -1.620 56.426 58.000 0.076 0.000 1.267 62 F CB -0.735 38.269 39.000 0.007 0.000 1.632 62 F HN -0.011 nan 8.300 nan 0.000 0.639 63 I N 1.383 121.982 120.570 0.048 0.000 2.677 63 I HA 0.726 4.896 4.170 -0.000 0.000 0.305 63 I C 0.390 176.429 176.117 -0.130 0.000 0.988 63 I CA -1.155 60.109 61.300 -0.060 0.000 1.260 63 I CB 1.109 39.107 38.000 -0.004 0.000 1.410 63 I HN 0.399 nan 8.210 nan 0.000 0.523 64 A N 3.446 126.180 122.820 -0.143 0.000 2.561 64 A HA 0.542 4.862 4.320 -0.000 0.000 0.234 64 A C 0.578 178.124 177.584 -0.063 0.000 1.055 64 A CA 0.834 52.804 52.037 -0.112 0.000 0.756 64 A CB -0.818 18.134 19.000 -0.080 0.000 0.986 64 A HN 1.525 nan 8.150 nan 0.000 0.505 65 G N -0.704 108.076 108.800 -0.034 0.000 2.327 65 G HA2 0.470 4.430 3.960 -0.000 0.000 0.291 65 G HA3 0.470 4.430 3.960 -0.000 0.000 0.291 65 G C -1.379 173.465 174.900 -0.093 0.000 1.290 65 G CA -0.132 44.894 45.100 -0.124 0.000 0.857 65 G HN 1.304 nan 8.290 nan 0.000 0.520 66 V N 0.649 120.438 119.914 -0.208 0.000 2.398 66 V HA 0.660 4.780 4.120 -0.000 0.000 0.286 66 V C -0.820 175.149 176.094 -0.209 0.000 1.026 66 V CA -0.458 61.771 62.300 -0.118 0.000 0.868 66 V CB 0.832 32.612 31.823 -0.072 0.000 0.982 66 V HN 0.606 nan 8.190 nan 0.000 0.443 67 Y N 2.803 122.912 120.300 -0.320 0.000 2.549 67 Y HA 0.656 5.205 4.550 -0.000 0.000 0.339 67 Y C 0.150 175.732 175.900 -0.530 0.000 1.053 67 Y CA -0.821 57.031 58.100 -0.414 0.000 1.105 67 Y CB 2.163 40.176 38.460 -0.746 0.000 1.258 67 Y HN 0.484 nan 8.280 nan 0.000 0.478 68 K N 2.749 123.050 120.400 -0.165 0.000 2.507 68 K HA 0.529 4.849 4.320 -0.000 0.000 0.252 68 K C -1.667 174.898 176.600 -0.057 0.000 0.943 68 K CA -0.472 55.667 56.287 -0.248 0.000 0.808 68 K CB 1.035 33.082 32.500 -0.755 0.000 1.142 68 K HN 0.715 nan 8.250 nan 0.000 0.426 69 M N 3.991 123.636 119.600 0.075 0.000 2.149 69 M HA 0.358 4.838 4.480 -0.000 0.000 0.342 69 M C -0.378 175.822 176.300 -0.166 0.000 1.068 69 M CA -0.611 54.648 55.300 -0.068 0.000 0.991 69 M CB 1.635 34.228 32.600 -0.012 0.000 1.596 69 M HN 0.431 nan 8.290 nan 0.000 0.439 70 R N 3.301 123.627 120.500 -0.290 0.000 2.338 70 R HA 0.590 4.930 4.340 -0.000 0.000 0.317 70 R C -1.884 174.222 176.300 -0.324 0.000 0.968 70 R CA -0.304 55.694 56.100 -0.170 0.000 0.849 70 R CB 1.020 31.250 30.300 -0.117 0.000 1.128 70 R HN 0.519 nan 8.270 nan 0.000 0.448 71 F N 2.430 122.357 119.950 -0.038 0.000 2.467 71 F HA 0.270 4.796 4.527 -0.000 0.000 0.336 71 F C 0.361 176.159 175.800 -0.003 0.000 1.123 71 F CA -0.808 57.156 58.000 -0.060 0.000 0.964 71 F CB 1.946 40.872 39.000 -0.123 0.000 1.136 71 F HN 0.333 nan 8.300 nan 0.000 0.447 72 E N 2.350 122.639 120.200 0.148 0.000 1.979 72 E HA 0.045 4.395 4.350 -0.000 0.000 0.285 72 E C 1.257 177.971 176.600 0.191 0.000 1.188 72 E CA 0.062 56.554 56.400 0.152 0.000 1.214 72 E CB 0.229 29.982 29.700 0.088 0.000 1.210 72 E HN 0.769 nan 8.360 nan 0.000 0.477 73 T N -2.114 112.571 114.554 0.218 0.000 2.777 73 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 73 T C 1.928 176.858 174.700 0.383 0.000 1.040 73 T CA 0.988 63.247 62.100 0.266 0.000 1.141 73 T CB -0.158 68.849 68.868 0.231 0.000 0.868 73 T HN 0.331 nan 8.240 nan 0.000 0.444 74 G N 2.115 111.092 108.800 0.295 0.000 2.459 74 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 74 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 74 G C 1.690 176.725 174.900 0.225 0.000 1.183 74 G CA 0.885 46.137 45.100 0.253 0.000 0.776 74 G HN 0.561 nan 8.290 nan 0.000 0.552 75 K N -0.680 119.828 120.400 0.180 0.000 2.103 75 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 75 K C 2.216 178.885 176.600 0.116 0.000 1.048 75 K CA 1.347 57.711 56.287 0.127 0.000 0.930 75 K CB -0.389 32.171 32.500 0.101 0.000 0.716 75 K HN 0.427 nan 8.250 nan 0.000 0.444 76 Y N 0.166 120.473 120.300 0.012 0.000 2.097 76 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 76 Y C 1.801 177.614 175.900 -0.144 0.000 1.152 76 Y CA 1.600 59.633 58.100 -0.111 0.000 1.136 76 Y CB -0.467 37.869 38.460 -0.207 0.000 0.975 76 Y HN 0.096 nan 8.280 nan 0.000 0.498 77 W N 0.619 121.895 121.300 -0.040 0.000 2.409 77 W HA -0.095 4.564 4.660 -0.000 0.000 0.299 77 W C 2.383 178.823 176.519 -0.131 0.000 1.203 77 W CA 1.375 58.633 57.345 -0.146 0.000 1.298 77 W CB -0.599 28.854 29.460 -0.011 0.000 1.127 77 W HN 0.188 nan 8.180 nan 0.000 0.528 78 D N 0.217 120.713 120.400 0.160 0.000 2.116 78 D HA -0.254 4.386 4.640 -0.000 0.000 0.193 78 D C 2.183 178.491 176.300 0.013 0.000 0.998 78 D CA 2.341 56.389 54.000 0.081 0.000 0.836 78 D CB -0.428 40.416 40.800 0.073 0.000 0.951 78 D HN -0.004 nan 8.370 nan 0.000 0.449 79 A N -0.239 122.554 122.820 -0.045 0.000 2.024 79 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 79 A C 2.199 179.708 177.584 -0.125 0.000 1.164 79 A CA 1.041 53.025 52.037 -0.089 0.000 0.643 79 A CB -0.621 18.305 19.000 -0.122 0.000 0.806 79 A HN 0.433 nan 8.150 nan 0.000 0.451 80 L N -1.728 119.394 121.223 -0.169 0.000 2.592 80 L HA 0.245 4.585 4.340 -0.000 0.000 0.227 80 L C 1.591 178.463 176.870 0.003 0.000 1.127 80 L CA 0.479 55.235 54.840 -0.140 0.000 0.884 80 L CB -0.042 41.846 42.059 -0.286 0.000 1.065 80 L HN 0.566 nan 8.230 nan 0.000 0.457 81 G N 0.220 109.036 108.800 0.027 0.000 2.157 81 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.239 81 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.239 81 G C 0.035 174.977 174.900 0.069 0.000 0.982 81 G CA -0.148 44.979 45.100 0.044 0.000 0.650 81 G HN 0.440 nan 8.290 nan 0.000 0.527 82 E N -0.450 119.822 120.200 0.120 0.000 2.336 82 E HA 0.566 4.916 4.350 -0.000 0.000 0.267 82 E C -0.272 176.350 176.600 0.036 0.000 0.906 82 E CA -0.435 56.007 56.400 0.070 0.000 0.781 82 E CB 1.796 31.526 29.700 0.050 0.000 1.261 82 E HN 0.102 nan 8.360 nan 0.000 0.436 83 T N -0.363 114.145 114.554 -0.075 0.000 2.904 83 T HA 0.218 4.568 4.350 -0.000 0.000 0.290 83 T C -0.603 173.907 174.700 -0.316 0.000 1.018 83 T CA -0.292 61.747 62.100 -0.102 0.000 1.075 83 T CB 0.478 69.308 68.868 -0.063 0.000 0.986 83 T HN 0.495 nan 8.240 nan 0.000 0.523 84 C N 5.291 124.470 119.300 -0.201 0.000 2.507 84 C HA 0.574 5.034 4.460 -0.000 0.000 0.319 84 C C 1.347 176.235 174.990 -0.171 0.000 1.208 84 C CA -1.007 57.825 59.018 -0.310 0.000 1.619 84 C CB -0.162 27.579 27.740 0.001 0.000 2.230 84 C HN 1.047 nan 8.230 nan 0.000 0.492 85 F N 3.261 122.931 119.950 -0.466 0.000 2.293 85 F HA 0.189 4.716 4.527 -0.000 0.000 0.300 85 F C 0.112 175.605 175.800 -0.512 0.000 1.086 85 F CA 0.943 58.663 58.000 -0.467 0.000 1.375 85 F CB -0.168 38.489 39.000 -0.573 0.000 1.045 85 F HN 0.679 nan 8.300 nan 0.000 0.516 86 Y N 1.510 121.782 120.300 -0.046 0.000 2.342 86 Y HA 0.330 4.879 4.550 -0.000 0.000 0.338 86 Y C -1.462 174.380 175.900 -0.097 0.000 0.965 86 Y CA -3.126 54.885 58.100 -0.148 0.000 1.159 86 Y CB 0.231 38.661 38.460 -0.049 0.000 1.157 86 Y HN -0.151 nan 8.280 nan 0.000 0.486 87 P HA -0.119 nan 4.420 nan 0.000 0.219 87 P C -0.713 176.689 177.300 0.170 0.000 1.150 87 P CA 1.517 64.643 63.100 0.043 0.000 0.814 87 P CB 0.325 32.033 31.700 0.013 0.000 0.787 88 Y N -4.125 116.221 120.300 0.076 0.000 2.689 88 Y HA 0.672 5.222 4.550 -0.000 0.000 0.333 88 Y C -1.535 174.360 175.900 -0.008 0.000 1.208 88 Y CA -1.703 56.427 58.100 0.049 0.000 1.055 88 Y CB 0.658 39.136 38.460 0.031 0.000 1.304 88 Y HN -0.397 nan 8.280 nan 0.000 0.455 89 V N 1.553 121.556 119.914 0.147 0.000 2.588 89 V HA 0.419 4.538 4.120 -0.000 0.000 0.304 89 V C -0.957 175.253 176.094 0.194 0.000 1.042 89 V CA -0.841 61.414 62.300 -0.074 0.000 0.877 89 V CB 1.702 33.191 31.823 -0.557 0.000 0.996 89 V HN 0.811 nan 8.190 nan 0.000 0.425 90 E N 4.773 125.074 120.200 0.168 0.000 2.176 90 E HA 0.601 4.951 4.350 -0.000 0.000 0.267 90 E C -1.244 175.448 176.600 0.152 0.000 0.893 90 E CA -0.568 55.924 56.400 0.154 0.000 0.761 90 E CB 2.736 32.480 29.700 0.074 0.000 1.133 90 E HN 0.530 nan 8.360 nan 0.000 0.409 91 I N 3.025 123.727 120.570 0.221 0.000 2.362 91 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 91 I C -0.599 175.699 176.117 0.301 0.000 0.994 91 I CA -0.945 60.518 61.300 0.273 0.000 1.158 91 I CB 1.536 39.737 38.000 0.336 0.000 1.315 91 I HN 0.165 nan 8.210 nan 0.000 0.451 92 V N 7.469 127.529 119.914 0.243 0.000 2.459 92 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 92 V C -0.502 175.762 176.094 0.282 0.000 1.029 92 V CA -0.530 61.861 62.300 0.151 0.000 0.874 92 V CB 1.295 33.190 31.823 0.119 0.000 0.985 92 V HN 0.593 nan 8.190 nan 0.000 0.438 93 F N 1.052 121.103 119.950 0.170 0.000 2.631 93 F HA 0.765 5.292 4.527 -0.000 0.000 0.308 93 F C -0.409 175.483 175.800 0.154 0.000 1.097 93 F CA -0.881 57.205 58.000 0.144 0.000 0.952 93 F CB 1.555 40.626 39.000 0.118 0.000 1.307 93 F HN 0.228 nan 8.300 nan 0.000 0.450 94 T N 4.172 118.894 114.554 0.280 0.000 2.749 94 T HA 0.537 4.886 4.350 -0.000 0.000 0.287 94 T C -0.400 174.389 174.700 0.148 0.000 0.970 94 T CA -0.367 61.828 62.100 0.157 0.000 0.980 94 T CB 0.811 69.749 68.868 0.116 0.000 0.924 94 T HN 0.387 nan 8.240 nan 0.000 0.456 95 I N 4.505 125.109 120.570 0.057 0.000 2.321 95 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 95 I C 1.552 177.623 176.117 -0.077 0.000 0.998 95 I CA -0.329 60.880 61.300 -0.153 0.000 1.227 95 I CB 0.978 38.745 38.000 -0.387 0.000 1.368 95 I HN 0.806 nan 8.210 nan 0.000 0.466 96 T N 1.776 116.324 114.554 -0.009 0.000 3.098 96 T HA 0.095 4.444 4.350 -0.000 0.000 0.246 96 T C 0.824 175.539 174.700 0.024 0.000 0.983 96 T CA -0.054 62.053 62.100 0.012 0.000 1.094 96 T CB 0.014 68.913 68.868 0.051 0.000 1.035 96 T HN 0.346 nan 8.240 nan 0.000 0.456 97 N N 2.300 121.069 118.700 0.115 0.000 2.482 97 N HA 0.187 4.927 4.740 -0.000 0.000 0.242 97 N C 0.542 176.160 175.510 0.181 0.000 1.100 97 N CA 0.088 53.221 53.050 0.138 0.000 0.946 97 N CB 1.027 39.614 38.487 0.166 0.000 1.227 97 N HN 0.283 nan 8.380 nan 0.000 0.508 98 T N 0.824 115.414 114.554 0.059 0.000 3.215 98 T HA -0.034 4.316 4.350 -0.000 0.000 0.254 98 T C 1.341 176.164 174.700 0.205 0.000 1.149 98 T CA 1.033 63.157 62.100 0.040 0.000 1.042 98 T CB -0.143 68.653 68.868 -0.120 0.000 0.966 98 T HN 0.532 nan 8.240 nan 0.000 0.534 99 S N -0.677 115.131 115.700 0.180 0.000 2.575 99 S HA 0.272 4.742 4.470 -0.000 0.000 0.215 99 S C 0.662 175.364 174.600 0.170 0.000 0.966 99 S CA -0.477 57.818 58.200 0.158 0.000 0.911 99 S CB 0.040 63.300 63.200 0.100 0.000 0.780 99 S HN 0.565 nan 8.310 nan 0.000 0.514 100 Q N 0.771 120.702 119.800 0.219 0.000 2.215 100 Q HA 0.335 4.675 4.340 -0.000 0.000 0.256 100 Q C -0.677 175.415 176.000 0.153 0.000 0.972 100 Q CA -0.756 55.106 55.803 0.097 0.000 0.889 100 Q CB 0.970 29.643 28.738 -0.108 0.000 1.281 100 Q HN 0.457 nan 8.270 nan 0.000 0.456 101 H N 1.209 120.246 119.070 -0.055 0.000 2.525 101 H HA 0.192 4.748 4.556 -0.000 0.000 0.339 101 H C -1.404 173.809 175.328 -0.191 0.000 1.109 101 H CA 0.073 56.106 56.048 -0.025 0.000 1.352 101 H CB 0.441 30.177 29.762 -0.043 0.000 1.461 101 H HN 0.554 nan 8.280 nan 0.000 0.533 102 Y N 3.693 123.781 120.300 -0.353 0.000 2.326 102 Y HA 0.171 4.721 4.550 -0.000 0.000 0.331 102 Y C 0.196 175.990 175.900 -0.177 0.000 0.962 102 Y CA -0.651 57.359 58.100 -0.150 0.000 1.167 102 Y CB 1.013 39.414 38.460 -0.098 0.000 1.148 102 Y HN 0.588 nan 8.280 nan 0.000 0.463 103 H N 3.621 122.698 119.070 0.012 0.000 2.511 103 H HA 0.577 5.133 4.556 -0.000 0.000 0.328 103 H C -1.491 173.749 175.328 -0.148 0.000 1.044 103 H CA -0.634 55.410 56.048 -0.007 0.000 1.212 103 H CB 1.417 31.229 29.762 0.084 0.000 1.428 103 H HN 0.530 nan 8.280 nan 0.000 0.483 104 V N 8.904 128.501 119.914 -0.528 0.000 2.315 104 V HA 0.203 4.323 4.120 -0.000 0.000 0.265 104 V C -2.299 173.541 176.094 -0.424 0.000 1.019 104 V CA -1.241 60.775 62.300 -0.474 0.000 0.824 104 V CB 0.729 32.269 31.823 -0.472 0.000 1.072 104 V HN 0.685 nan 8.190 nan 0.000 0.448 105 P HA 0.516 nan 4.420 nan 0.000 0.280 105 P C -1.076 175.981 177.300 -0.404 0.000 1.272 105 P CA -0.715 62.115 63.100 -0.449 0.000 0.819 105 P CB 2.368 33.791 31.700 -0.462 0.000 1.122 106 L N 1.093 122.071 121.223 -0.409 0.000 2.406 106 L HA 0.409 4.749 4.340 -0.000 0.000 0.272 106 L C -1.480 175.215 176.870 -0.292 0.000 0.980 106 L CA -0.656 53.887 54.840 -0.495 0.000 0.831 106 L CB 1.185 42.643 42.059 -1.001 0.000 1.253 106 L HN 0.042 nan 8.230 nan 0.000 0.406 107 L N 6.040 127.177 121.223 -0.143 0.000 2.265 107 L HA 0.605 4.944 4.340 -0.000 0.000 0.289 107 L C -0.699 176.178 176.870 0.012 0.000 1.033 107 L CA -0.073 54.736 54.840 -0.052 0.000 0.814 107 L CB 1.268 43.341 42.059 0.022 0.000 1.203 107 L HN 0.553 nan 8.230 nan 0.000 0.423 108 L N 3.379 124.621 121.223 0.033 0.000 2.386 108 L HA 0.852 5.192 4.340 -0.000 0.000 0.271 108 L C 0.057 177.111 176.870 0.306 0.000 0.993 108 L CA 0.137 55.070 54.840 0.155 0.000 0.819 108 L CB 2.041 44.148 42.059 0.080 0.000 1.294 108 L HN 0.683 nan 8.230 nan 0.000 0.414 109 S N 3.799 119.701 115.700 0.336 0.000 2.823 109 S HA 0.596 5.066 4.470 -0.000 0.000 0.316 109 S C 0.840 175.475 174.600 0.059 0.000 1.116 109 S CA -0.768 57.621 58.200 0.315 0.000 0.911 109 S CB 1.326 64.634 63.200 0.180 0.000 1.276 109 S HN 0.674 nan 8.310 nan 0.000 0.565 110 R N -0.835 119.331 120.500 -0.557 0.000 2.189 110 R HA 0.109 4.449 4.340 -0.000 0.000 0.223 110 R C -0.091 175.661 176.300 -0.914 0.000 1.092 110 R CA 1.249 56.633 56.100 -1.194 0.000 0.989 110 R CB -0.350 28.984 30.300 -1.610 0.000 0.876 110 R HN 0.638 nan 8.270 nan 0.000 0.457 111 F N -0.607 119.337 119.950 -0.010 0.000 2.815 111 F HA 0.218 4.745 4.527 -0.000 0.000 0.323 111 F C -0.123 175.816 175.800 0.231 0.000 1.151 111 F CA -0.524 57.490 58.000 0.024 0.000 1.191 111 F CB 0.780 39.697 39.000 -0.139 0.000 1.069 111 F HN -0.191 nan 8.300 nan 0.000 0.514 112 S N -0.245 115.773 115.700 0.531 0.000 2.578 112 S HA 0.736 5.206 4.470 -0.000 0.000 0.272 112 S C -1.479 173.311 174.600 0.318 0.000 1.145 112 S CA -0.780 57.654 58.200 0.390 0.000 0.835 112 S CB 2.046 65.365 63.200 0.197 0.000 1.104 112 S HN 0.297 nan 8.310 nan 0.000 0.458 113 Y N -1.149 119.138 120.300 -0.023 0.000 2.656 113 Y HA 0.872 5.422 4.550 -0.000 0.000 0.334 113 Y C -0.900 174.940 175.900 -0.100 0.000 1.179 113 Y CA -0.418 57.616 58.100 -0.110 0.000 1.050 113 Y CB 0.988 39.293 38.460 -0.258 0.000 1.308 113 Y HN 1.380 nan 8.280 nan 0.000 0.456 114 S N 0.531 116.280 115.700 0.082 0.000 2.579 114 S HA 0.846 5.316 4.470 -0.000 0.000 0.272 114 S C -1.238 173.399 174.600 0.062 0.000 1.141 114 S CA -0.433 57.782 58.200 0.025 0.000 0.843 114 S CB 2.011 65.226 63.200 0.026 0.000 1.122 114 S HN 1.176 nan 8.310 nan 0.000 0.468 115 T N 0.485 115.075 114.554 0.059 0.000 2.843 115 T HA 0.786 5.136 4.350 -0.000 0.000 0.302 115 T C -2.131 172.631 174.700 0.103 0.000 1.232 115 T CA -0.612 61.482 62.100 -0.010 0.000 1.009 115 T CB 1.235 70.067 68.868 -0.060 0.000 1.254 115 T HN 1.220 nan 8.240 nan 0.000 0.504 116 Y N -0.134 120.159 120.300 -0.011 0.000 2.638 116 Y HA 0.714 5.263 4.550 -0.000 0.000 0.335 116 Y C -0.795 175.107 175.900 0.002 0.000 1.155 116 Y CA -1.445 56.660 58.100 0.008 0.000 1.046 116 Y CB 1.017 39.489 38.460 0.020 0.000 1.303 116 Y HN 0.596 nan 8.280 nan 0.000 0.460 117 R N 1.800 122.414 120.500 0.190 0.000 2.221 117 R HA 0.640 4.979 4.340 -0.000 0.000 0.327 117 R C -0.466 175.996 176.300 0.271 0.000 1.033 117 R CA 0.121 56.289 56.100 0.113 0.000 0.887 117 R CB 0.660 31.035 30.300 0.126 0.000 1.057 117 R HN 1.107 nan 8.270 nan 0.000 0.455 118 G N 1.108 110.033 108.800 0.210 0.000 2.735 118 G HA2 0.414 4.374 3.960 -0.000 0.000 0.301 118 G HA3 0.414 4.374 3.960 -0.000 0.000 0.301 118 G C -1.209 173.791 174.900 0.168 0.000 1.279 118 G CA -0.438 44.841 45.100 0.298 0.000 1.019 118 G HN 0.581 nan 8.290 nan 0.000 0.497 119 S N 0.000 115.777 115.700 0.128 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.264 58.200 0.106 0.000 1.107 119 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517