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_C 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 0.000 176.870 176.870 0.001 0.000 1.165 6 L CA 0.000 54.841 54.840 0.001 0.000 0.813 6 L CB 0.000 42.060 42.059 0.001 0.000 0.961 7 S N 1.745 117.438 115.700 -0.011 0.000 2.531 7 S HA 0.324 4.792 4.470 -0.004 0.000 0.279 7 S C -1.571 172.980 174.600 -0.081 0.000 1.305 7 S CA -0.830 57.330 58.200 -0.068 0.000 1.058 7 S CB 0.809 63.957 63.200 -0.086 0.000 0.899 7 S HN 0.493 nan 8.310 nan 0.000 0.493 8 P HA 0.144 nan 4.420 nan 0.000 0.245 8 P C -0.221 176.605 177.300 -0.790 0.000 1.212 8 P CA 0.095 62.985 63.100 -0.349 0.000 0.774 8 P CB 0.011 31.480 31.700 -0.384 0.000 0.999 9 L N 0.599 121.409 121.223 -0.688 0.000 2.333 9 L HA 0.493 4.831 4.340 -0.004 0.000 0.280 9 L C -0.205 176.514 176.870 -0.252 0.000 1.004 9 L CA -0.570 53.941 54.840 -0.548 0.000 0.820 9 L CB 1.776 43.539 42.059 -0.493 0.000 1.247 9 L HN -0.135 nan 8.230 nan 0.000 0.416 10 S N 2.281 117.904 115.700 -0.128 0.000 2.671 10 S HA 0.915 5.382 4.470 -0.004 0.000 0.299 10 S C -0.401 174.213 174.600 0.023 0.000 1.116 10 S CA -0.528 57.726 58.200 0.091 0.000 0.912 10 S CB 2.017 65.439 63.200 0.370 0.000 1.130 10 S HN 0.734 nan 8.310 nan 0.000 0.501 11 T N -0.769 113.806 114.554 0.035 0.000 2.778 11 T HA 0.572 4.919 4.350 -0.004 0.000 0.293 11 T C -2.119 172.642 174.700 0.101 0.000 1.144 11 T CA -0.515 61.531 62.100 -0.090 0.000 1.010 11 T CB 1.438 70.321 68.868 0.025 0.000 1.325 11 T HN 0.903 nan 8.240 nan 0.000 0.515 12 H N 0.428 119.457 119.070 -0.068 0.000 3.188 12 H HA 0.516 5.069 4.556 -0.005 0.000 0.325 12 H C -1.873 173.432 175.328 -0.039 0.000 1.033 12 H CA -0.648 55.421 56.048 0.035 0.000 1.443 12 H CB 1.120 30.991 29.762 0.180 0.000 1.968 12 H HN 0.417 nan 8.280 nan 0.000 0.449 13 V N 6.919 126.858 119.914 0.043 0.000 2.394 13 V HA 0.311 4.429 4.120 -0.004 0.000 0.282 13 V C -0.054 175.889 176.094 -0.251 0.000 1.031 13 V CA -0.508 61.696 62.300 -0.159 0.000 0.881 13 V CB 1.368 33.100 31.823 -0.151 0.000 0.982 13 V HN 0.483 nan 8.190 nan 0.000 0.451 14 L N 4.368 125.420 121.223 -0.285 0.000 2.325 14 L HA 0.503 4.840 4.340 -0.004 0.000 0.281 14 L C 0.211 177.009 176.870 -0.120 0.000 1.004 14 L CA -0.452 54.255 54.840 -0.222 0.000 0.823 14 L CB 1.604 43.526 42.059 -0.229 0.000 1.236 14 L HN 0.533 nan 8.230 nan 0.000 0.415 15 N N 4.433 123.095 118.700 -0.063 0.000 2.448 15 N HA 0.106 4.843 4.740 -0.004 0.000 0.250 15 N C 0.761 176.340 175.510 0.115 0.000 1.136 15 N CA -0.169 52.917 53.050 0.060 0.000 0.953 15 N CB 0.732 39.277 38.487 0.097 0.000 1.251 15 N HN 0.717 nan 8.380 nan 0.000 0.502 16 I N 0.619 121.268 120.570 0.132 0.000 3.428 16 I HA 0.146 4.314 4.170 -0.004 0.000 0.286 16 I C 1.404 177.606 176.117 0.142 0.000 1.287 16 I CA 0.132 61.498 61.300 0.110 0.000 1.396 16 I CB 0.045 38.095 38.000 0.084 0.000 1.062 16 I HN 0.277 nan 8.210 nan 0.000 0.471 17 A N 1.451 124.401 122.820 0.217 0.000 1.898 17 A HA -0.070 4.247 4.320 -0.004 0.000 0.214 17 A C 2.210 179.897 177.584 0.171 0.000 1.183 17 A CA 1.248 53.405 52.037 0.199 0.000 0.622 17 A CB -0.355 18.797 19.000 0.253 0.000 0.824 17 A HN 0.610 nan 8.150 nan 0.000 0.444 18 Q N -1.679 118.238 119.800 0.196 0.000 2.247 18 Q HA 0.310 4.647 4.340 -0.004 0.000 0.211 18 Q C 0.699 176.761 176.000 0.104 0.000 0.861 18 Q CA 0.229 56.120 55.803 0.147 0.000 0.949 18 Q CB 0.584 29.424 28.738 0.169 0.000 1.115 18 Q HN 0.790 nan 8.270 nan 0.000 0.507 19 G N 1.571 110.430 108.800 0.097 0.000 2.314 19 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.292 19 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.292 19 G C -0.014 174.922 174.900 0.060 0.000 1.059 19 G CA 0.497 45.638 45.100 0.068 0.000 0.982 19 G HN 0.392 nan 8.290 nan 0.000 0.505 20 V N -4.046 115.906 119.914 0.063 0.000 3.078 20 V HA 0.949 5.066 4.120 -0.004 0.000 0.311 20 V C -2.531 173.587 176.094 0.039 0.000 1.138 20 V CA -2.895 59.439 62.300 0.057 0.000 1.007 20 V CB 2.224 34.087 31.823 0.067 0.000 1.045 20 V HN 0.060 nan 8.190 nan 0.000 0.432 21 P HA 0.328 nan 4.420 nan 0.000 0.272 21 P C 0.203 177.507 177.300 0.007 0.000 1.223 21 P CA 0.375 63.496 63.100 0.035 0.000 0.784 21 P CB 0.543 32.306 31.700 0.104 0.000 0.923 22 G N 1.516 110.264 108.800 -0.086 0.000 2.770 22 G HA2 0.462 4.419 3.960 -0.004 0.000 0.307 22 G HA3 0.462 4.419 3.960 -0.004 0.000 0.307 22 G C -0.006 174.843 174.900 -0.085 0.000 0.863 22 G CA -0.152 44.805 45.100 -0.238 0.000 1.595 22 G HN 0.624 nan 8.290 nan 0.000 0.496 23 A N 2.690 125.563 122.820 0.089 0.000 2.302 23 A HA 0.623 4.940 4.320 -0.004 0.000 0.285 23 A C 1.076 178.737 177.584 0.129 0.000 1.105 23 A CA -0.480 51.609 52.037 0.086 0.000 0.816 23 A CB 0.224 19.269 19.000 0.075 0.000 1.067 23 A HN 0.861 nan 8.150 nan 0.000 0.489 24 N N -1.215 117.529 118.700 0.074 0.000 2.776 24 N HA -0.146 4.592 4.740 -0.004 0.000 0.250 24 N C -0.334 175.236 175.510 0.100 0.000 1.112 24 N CA 0.899 53.991 53.050 0.070 0.000 0.733 24 N CB -0.960 37.561 38.487 0.056 0.000 1.097 24 N HN 0.807 nan 8.380 nan 0.000 0.558 25 M N 1.286 120.929 119.600 0.070 0.000 2.238 25 M HA 0.190 4.667 4.480 -0.004 0.000 0.350 25 M C -0.073 176.234 176.300 0.012 0.000 1.138 25 M CA -0.074 55.256 55.300 0.051 0.000 1.040 25 M CB 1.060 33.610 32.600 -0.084 0.000 1.639 25 M HN -0.089 nan 8.290 nan 0.000 0.451 26 T N 6.185 120.747 114.554 0.013 0.000 2.884 26 T HA 0.459 4.806 4.350 -0.004 0.000 0.298 26 T C -0.236 174.413 174.700 -0.084 0.000 0.998 26 T CA 0.052 62.135 62.100 -0.030 0.000 1.124 26 T CB 0.101 68.957 68.868 -0.020 0.000 0.931 26 T HN 0.527 nan 8.240 nan 0.000 0.531 27 I N 3.105 123.586 120.570 -0.148 0.000 2.533 27 I HA 0.426 4.593 4.170 -0.004 0.000 0.290 27 I C -0.791 175.178 176.117 -0.247 0.000 1.056 27 I CA -1.058 60.068 61.300 -0.289 0.000 1.057 27 I CB 2.189 39.972 38.000 -0.362 0.000 1.240 27 I HN 0.262 nan 8.210 nan 0.000 0.423 28 V N 6.418 126.171 119.914 -0.268 0.000 2.487 28 V HA 0.395 4.512 4.120 -0.004 0.000 0.298 28 V C -0.447 175.464 176.094 -0.304 0.000 1.028 28 V CA -0.682 61.458 62.300 -0.267 0.000 0.860 28 V CB 2.130 33.817 31.823 -0.226 0.000 0.991 28 V HN 0.429 nan 8.190 nan 0.000 0.427 29 L N 5.299 126.334 121.223 -0.313 0.000 2.295 29 L HA 0.695 5.032 4.340 -0.004 0.000 0.285 29 L C -0.532 176.156 176.870 -0.304 0.000 1.035 29 L CA 0.386 55.116 54.840 -0.184 0.000 0.806 29 L CB 0.908 42.934 42.059 -0.056 0.000 1.214 29 L HN 0.725 nan 8.230 nan 0.000 0.426 30 H N 3.353 122.418 119.070 -0.008 0.000 2.731 30 H HA 0.717 5.270 4.556 -0.005 0.000 0.368 30 H C -0.874 174.538 175.328 0.141 0.000 1.168 30 H CA -0.852 55.229 56.048 0.055 0.000 1.181 30 H CB 1.540 31.292 29.762 -0.016 0.000 1.743 30 H HN 0.516 nan 8.280 nan 0.000 0.547 31 R N 1.631 122.280 120.500 0.248 0.000 2.628 31 R HA 0.355 4.692 4.340 -0.004 0.000 0.288 31 R C -1.358 174.921 176.300 -0.035 0.000 0.980 31 R CA -1.190 54.868 56.100 -0.071 0.000 0.891 31 R CB 1.606 31.669 30.300 -0.396 0.000 1.188 31 R HN 0.496 nan 8.270 nan 0.000 0.450 32 L N 3.501 124.507 121.223 -0.362 0.000 2.410 32 L HA 0.133 4.471 4.340 -0.004 0.000 0.273 32 L C -0.125 176.485 176.870 -0.434 0.000 1.152 32 L CA 0.478 54.876 54.840 -0.736 0.000 0.855 32 L CB 0.701 42.160 42.059 -1.000 0.000 1.129 32 L HN 0.557 nan 8.230 nan 0.000 0.463 33 D N 6.924 127.105 120.400 -0.365 0.000 2.390 33 D HA 0.082 4.720 4.640 -0.004 0.000 0.249 33 D C -1.689 174.475 176.300 -0.228 0.000 1.144 33 D CA -1.280 52.577 54.000 -0.239 0.000 0.880 33 D CB 1.667 42.359 40.800 -0.181 0.000 1.182 33 D HN 0.441 nan 8.370 nan 0.000 0.451 34 P HA -0.107 nan 4.420 nan 0.000 0.220 34 P C 1.342 178.566 177.300 -0.126 0.000 1.148 34 P CA 0.497 63.507 63.100 -0.150 0.000 0.803 34 P CB 0.580 32.210 31.700 -0.117 0.000 0.782 35 V N 0.103 119.948 119.914 -0.115 0.000 2.502 35 V HA -0.022 4.095 4.120 -0.004 0.000 0.234 35 V C 1.844 177.879 176.094 -0.099 0.000 1.072 35 V CA 1.429 63.674 62.300 -0.092 0.000 1.094 35 V CB -0.998 30.781 31.823 -0.073 0.000 0.761 35 V HN 0.231 nan 8.190 nan 0.000 0.489 36 S N 0.925 116.562 115.700 -0.106 0.000 2.640 36 S HA 0.090 4.557 4.470 -0.004 0.000 0.262 36 S C 0.803 175.310 174.600 -0.155 0.000 1.232 36 S CA 0.269 58.404 58.200 -0.109 0.000 0.988 36 S CB 0.902 64.046 63.200 -0.093 0.000 1.034 36 S HN 0.444 nan 8.310 nan 0.000 0.569 37 S N -0.357 115.247 115.700 -0.160 0.000 2.582 37 S HA 0.530 4.998 4.470 -0.004 0.000 0.234 37 S C 0.462 174.876 174.600 -0.310 0.000 0.961 37 S CA -0.259 57.802 58.200 -0.232 0.000 0.953 37 S CB -0.492 62.605 63.200 -0.172 0.000 0.800 37 S HN 1.001 nan 8.310 nan 0.000 0.471 38 A N 1.343 124.020 122.820 -0.240 0.000 2.440 38 A HA 0.496 4.813 4.320 -0.004 0.000 0.251 38 A C -0.545 176.888 177.584 -0.253 0.000 1.089 38 A CA -0.469 51.460 52.037 -0.179 0.000 0.779 38 A CB 0.027 18.979 19.000 -0.080 0.000 1.022 38 A HN 0.636 nan 8.150 nan 0.000 0.492 39 W N 2.104 123.365 121.300 -0.065 0.000 2.322 39 W HA 0.346 5.003 4.660 -0.005 0.000 0.307 39 W C 0.027 176.550 176.519 0.007 0.000 1.220 39 W CA -0.280 57.030 57.345 -0.058 0.000 1.210 39 W CB 0.928 30.313 29.460 -0.126 0.000 1.223 39 W HN 0.583 nan 8.180 nan 0.000 0.511 40 N N 3.892 122.760 118.700 0.280 0.000 2.372 40 N HA 0.400 5.137 4.740 -0.004 0.000 0.291 40 N C -0.547 175.071 175.510 0.181 0.000 1.024 40 N CA -0.706 52.453 53.050 0.181 0.000 0.873 40 N CB 1.820 40.347 38.487 0.066 0.000 1.206 40 N HN 0.243 nan 8.380 nan 0.000 0.486 41 I N 2.439 123.065 120.570 0.094 0.000 2.618 41 I HA -0.107 4.060 4.170 -0.004 0.000 0.284 41 I C 1.001 177.070 176.117 -0.079 0.000 1.146 41 I CA -0.065 61.163 61.300 -0.121 0.000 1.425 41 I CB 0.613 38.526 38.000 -0.145 0.000 1.383 41 I HN 0.345 nan 8.210 nan 0.000 0.562 42 L N 4.338 125.496 121.223 -0.109 0.000 2.435 42 L HA 0.211 4.548 4.340 -0.004 0.000 0.195 42 L C 0.866 177.699 176.870 -0.061 0.000 1.072 42 L CA 1.260 56.078 54.840 -0.038 0.000 0.833 42 L CB -0.031 42.046 42.059 0.031 0.000 1.081 42 L HN 0.689 nan 8.230 nan 0.000 0.485 43 T N -1.020 113.470 114.554 -0.108 0.000 2.923 43 T HA 0.555 4.903 4.350 -0.004 0.000 0.311 43 T C -0.905 173.708 174.700 -0.146 0.000 1.183 43 T CA -0.332 61.708 62.100 -0.100 0.000 1.020 43 T CB 1.296 70.122 68.868 -0.070 0.000 1.165 43 T HN 0.177 nan 8.240 nan 0.000 0.482 44 T N 1.072 115.555 114.554 -0.117 0.000 2.807 44 T HA 0.835 5.182 4.350 -0.004 0.000 0.279 44 T C 0.231 174.875 174.700 -0.092 0.000 0.993 44 T CA -0.553 61.475 62.100 -0.121 0.000 0.970 44 T CB 1.477 70.283 68.868 -0.105 0.000 0.950 44 T HN 0.941 nan 8.240 nan 0.000 0.441 45 G N 1.449 110.190 108.800 -0.098 0.000 2.733 45 G HA2 0.753 4.710 3.960 -0.004 0.000 0.288 45 G HA3 0.753 4.710 3.960 -0.004 0.000 0.288 45 G C -1.562 173.299 174.900 -0.065 0.000 1.373 45 G CA -1.127 43.928 45.100 -0.075 0.000 0.895 45 G HN 0.878 nan 8.290 nan 0.000 0.479 46 I N 0.833 121.377 120.570 -0.043 0.000 2.569 46 I HA 0.291 4.458 4.170 -0.004 0.000 0.290 46 I C 0.538 176.646 176.117 -0.015 0.000 1.088 46 I CA -0.850 60.434 61.300 -0.027 0.000 1.047 46 I CB 2.570 40.562 38.000 -0.014 0.000 1.237 46 I HN 0.656 nan 8.210 nan 0.000 0.421 47 T N 1.487 116.038 114.554 -0.005 0.000 2.932 47 T HA 0.152 4.500 4.350 -0.004 0.000 0.312 47 T C 0.134 174.844 174.700 0.016 0.000 1.071 47 T CA -0.691 61.415 62.100 0.010 0.000 1.128 47 T CB 0.372 69.252 68.868 0.019 0.000 0.984 47 T HN 0.666 nan 8.240 nan 0.000 0.549 48 N N 1.433 120.144 118.700 0.018 0.000 2.431 48 N HA 0.182 4.920 4.740 -0.004 0.000 0.289 48 N C 0.450 175.977 175.510 0.028 0.000 1.277 48 N CA -0.799 52.261 53.050 0.017 0.000 0.972 48 N CB -0.045 38.446 38.487 0.006 0.000 1.143 48 N HN 0.526 nan 8.380 nan 0.000 0.578 49 D N -1.476 118.939 120.400 0.025 0.000 2.263 49 D HA -0.136 4.501 4.640 -0.004 0.000 0.208 49 D C 0.216 176.543 176.300 0.045 0.000 0.971 49 D CA 1.176 55.195 54.000 0.033 0.000 0.867 49 D CB -0.223 40.591 40.800 0.024 0.000 0.929 49 D HN 0.645 nan 8.370 nan 0.000 0.492 50 D N -0.857 119.568 120.400 0.041 0.000 2.328 50 D HA 0.117 4.755 4.640 -0.004 0.000 0.226 50 D C 1.283 177.661 176.300 0.130 0.000 1.066 50 D CA 0.544 54.581 54.000 0.061 0.000 0.861 50 D CB -0.070 40.731 40.800 0.002 0.000 0.912 50 D HN 0.170 nan 8.370 nan 0.000 0.521 51 G N 0.801 109.671 108.800 0.116 0.000 2.155 51 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.257 51 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.257 51 G C 0.453 175.469 174.900 0.193 0.000 0.983 51 G CA 0.250 45.448 45.100 0.162 0.000 0.676 51 G HN 0.394 nan 8.290 nan 0.000 0.528 52 R N -1.407 119.145 120.500 0.088 0.000 2.782 52 R HA 0.716 5.054 4.340 -0.004 0.000 0.258 52 R C -0.574 175.741 176.300 0.025 0.000 1.055 52 R CA -0.198 55.929 56.100 0.046 0.000 1.065 52 R CB 1.797 32.072 30.300 -0.042 0.000 1.172 52 R HN 0.376 nan 8.270 nan 0.000 0.510 53 C N 3.070 122.379 119.300 0.016 0.000 3.287 53 C HA 0.368 4.825 4.460 -0.004 0.000 0.260 53 C C -2.430 172.551 174.990 -0.015 0.000 1.133 53 C CA -1.879 57.135 59.018 -0.008 0.000 1.402 53 C CB -0.009 27.716 27.740 -0.026 0.000 1.832 53 C HN 0.586 nan 8.230 nan 0.000 0.509 54 P HA 0.324 nan 4.420 nan 0.000 0.269 54 P C 0.775 178.059 177.300 -0.026 0.000 1.215 54 P CA 1.392 64.482 63.100 -0.017 0.000 0.780 54 P CB 0.549 32.239 31.700 -0.017 0.000 0.898 55 G N 1.242 110.025 108.800 -0.029 0.000 2.160 55 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.244 55 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.244 55 G C 0.694 175.566 174.900 -0.046 0.000 1.022 55 G CA 0.183 45.262 45.100 -0.035 0.000 0.741 55 G HN 0.485 nan 8.290 nan 0.000 0.508 56 L N -1.171 120.015 121.223 -0.062 0.000 2.083 56 L HA 0.336 4.674 4.340 -0.004 0.000 0.209 56 L C 1.532 178.364 176.870 -0.063 0.000 1.083 56 L CA 1.470 56.267 54.840 -0.072 0.000 0.752 56 L CB 0.033 42.039 42.059 -0.089 0.000 0.899 56 L HN 0.547 nan 8.230 nan 0.000 0.433 57 I N -1.760 118.762 120.570 -0.082 0.000 2.908 57 I HA 0.134 4.302 4.170 -0.004 0.000 0.300 57 I C -0.304 175.783 176.117 -0.050 0.000 1.385 57 I CA -0.652 60.618 61.300 -0.049 0.000 1.004 57 I CB 2.438 40.410 38.000 -0.047 0.000 1.309 57 I HN -0.098 nan 8.210 nan 0.000 0.449 58 T N 1.551 116.108 114.554 0.006 0.000 2.913 58 T HA 0.267 4.615 4.350 -0.004 0.000 0.287 58 T C 0.803 175.535 174.700 0.054 0.000 1.008 58 T CA -0.475 61.636 62.100 0.019 0.000 1.067 58 T CB 1.755 70.643 68.868 0.033 0.000 0.996 58 T HN 0.666 nan 8.240 nan 0.000 0.513 59 K N 1.021 121.454 120.400 0.055 0.000 2.063 59 K HA -0.137 4.180 4.320 -0.004 0.000 0.208 59 K C 2.072 178.761 176.600 0.148 0.000 1.048 59 K CA 1.790 58.143 56.287 0.110 0.000 0.928 59 K CB -0.495 32.056 32.500 0.085 0.000 0.713 59 K HN 0.791 nan 8.250 nan 0.000 0.442 60 E N -0.379 119.881 120.200 0.101 0.000 2.153 60 E HA -0.174 4.173 4.350 -0.004 0.000 0.194 60 E C 1.260 177.925 176.600 0.108 0.000 0.988 60 E CA 1.079 57.533 56.400 0.090 0.000 0.811 60 E CB -0.160 29.576 29.700 0.060 0.000 0.746 60 E HN 0.313 nan 8.360 nan 0.000 0.466 61 N N -0.057 118.722 118.700 0.131 0.000 2.336 61 N HA -0.069 4.669 4.740 -0.004 0.000 0.189 61 N C -0.475 175.186 175.510 0.252 0.000 1.113 61 N CA -0.081 53.059 53.050 0.149 0.000 0.858 61 N CB 0.069 38.629 38.487 0.122 0.000 0.970 61 N HN -0.055 nan 8.380 nan 0.000 0.471 62 F N 3.018 123.008 119.950 0.066 0.000 2.605 62 F HA 0.301 4.826 4.527 -0.005 0.000 0.352 62 F C 0.218 176.073 175.800 0.093 0.000 1.236 62 F CA -1.556 56.481 58.000 0.061 0.000 1.267 62 F CB -0.784 38.217 39.000 0.001 0.000 1.632 62 F HN -0.032 nan 8.300 nan 0.000 0.639 63 I N 1.022 121.616 120.570 0.039 0.000 2.783 63 I HA 0.779 4.947 4.170 -0.004 0.000 0.312 63 I C 0.268 176.317 176.117 -0.113 0.000 0.988 63 I CA -1.186 60.081 61.300 -0.055 0.000 1.182 63 I CB 1.203 39.204 38.000 0.001 0.000 1.368 63 I HN 0.338 nan 8.210 nan 0.000 0.511 64 A N 3.061 125.806 122.820 -0.125 0.000 2.531 64 A HA 0.610 4.927 4.320 -0.004 0.000 0.236 64 A C 0.501 178.045 177.584 -0.068 0.000 1.062 64 A CA 0.763 52.738 52.037 -0.104 0.000 0.760 64 A CB -0.763 18.190 19.000 -0.078 0.000 0.995 64 A HN 1.476 nan 8.150 nan 0.000 0.501 65 G N -0.615 108.159 108.800 -0.044 0.000 2.327 65 G HA2 0.465 4.423 3.960 -0.004 0.000 0.291 65 G HA3 0.465 4.423 3.960 -0.004 0.000 0.291 65 G C -1.442 173.383 174.900 -0.125 0.000 1.290 65 G CA -0.133 44.877 45.100 -0.149 0.000 0.857 65 G HN 1.211 nan 8.290 nan 0.000 0.520 66 V N 0.732 120.499 119.914 -0.246 0.000 2.394 66 V HA 0.645 4.763 4.120 -0.004 0.000 0.282 66 V C -0.806 175.145 176.094 -0.238 0.000 1.031 66 V CA -0.401 61.809 62.300 -0.150 0.000 0.881 66 V CB 0.735 32.494 31.823 -0.106 0.000 0.982 66 V HN 0.593 nan 8.190 nan 0.000 0.451 67 Y N 2.900 123.019 120.300 -0.301 0.000 2.549 67 Y HA 0.663 5.211 4.550 -0.003 0.000 0.339 67 Y C 0.152 175.760 175.900 -0.487 0.000 1.053 67 Y CA -0.852 57.026 58.100 -0.371 0.000 1.105 67 Y CB 2.097 40.127 38.460 -0.717 0.000 1.258 67 Y HN 0.470 nan 8.280 nan 0.000 0.478 68 K N 2.530 122.839 120.400 -0.152 0.000 2.507 68 K HA 0.524 4.842 4.320 -0.004 0.000 0.251 68 K C -1.720 174.875 176.600 -0.008 0.000 0.943 68 K CA -0.499 55.631 56.287 -0.261 0.000 0.794 68 K CB 1.133 33.092 32.500 -0.902 0.000 1.188 68 K HN 0.728 nan 8.250 nan 0.000 0.428 69 M N 4.004 123.678 119.600 0.124 0.000 2.129 69 M HA 0.350 4.827 4.480 -0.004 0.000 0.348 69 M C -0.362 175.875 176.300 -0.105 0.000 1.116 69 M CA -0.611 54.683 55.300 -0.010 0.000 1.022 69 M CB 1.609 34.208 32.600 -0.002 0.000 1.599 69 M HN 0.430 nan 8.290 nan 0.000 0.449 70 R N 3.446 123.821 120.500 -0.208 0.000 2.295 70 R HA 0.537 4.874 4.340 -0.004 0.000 0.324 70 R C -1.844 174.293 176.300 -0.272 0.000 0.968 70 R CA -0.308 55.723 56.100 -0.116 0.000 0.837 70 R CB 0.907 31.166 30.300 -0.069 0.000 1.133 70 R HN 0.513 nan 8.270 nan 0.000 0.450 71 F N 2.821 122.751 119.950 -0.033 0.000 2.411 71 F HA 0.253 4.778 4.527 -0.004 0.000 0.352 71 F C 0.497 176.293 175.800 -0.007 0.000 1.123 71 F CA -0.753 57.212 58.000 -0.059 0.000 1.044 71 F CB 1.762 40.686 39.000 -0.127 0.000 1.135 71 F HN 0.331 nan 8.300 nan 0.000 0.461 72 E N 2.516 122.797 120.200 0.135 0.000 1.972 72 E HA 0.016 4.364 4.350 -0.004 0.000 0.292 72 E C 1.326 178.025 176.600 0.166 0.000 1.193 72 E CA 0.097 56.581 56.400 0.140 0.000 1.228 72 E CB 0.134 29.881 29.700 0.078 0.000 1.167 72 E HN 0.770 nan 8.360 nan 0.000 0.479 73 T N -1.992 112.677 114.554 0.192 0.000 2.821 73 T HA -0.122 4.226 4.350 -0.004 0.000 0.267 73 T C 1.915 176.819 174.700 0.341 0.000 1.046 73 T CA 1.070 63.302 62.100 0.220 0.000 1.139 73 T CB -0.111 68.884 68.868 0.212 0.000 0.871 73 T HN 0.346 nan 8.240 nan 0.000 0.454 74 G N 1.526 110.494 108.800 0.280 0.000 2.408 74 G HA2 -0.097 3.861 3.960 -0.004 0.000 0.217 74 G HA3 -0.097 3.861 3.960 -0.004 0.000 0.217 74 G C 1.714 176.745 174.900 0.219 0.000 1.150 74 G CA 0.512 45.766 45.100 0.258 0.000 0.776 74 G HN 0.535 nan 8.290 nan 0.000 0.542 75 K N -0.777 119.727 120.400 0.174 0.000 2.103 75 K HA -0.028 4.289 4.320 -0.004 0.000 0.204 75 K C 2.128 178.790 176.600 0.102 0.000 1.052 75 K CA 0.894 57.252 56.287 0.118 0.000 0.945 75 K CB -0.304 32.251 32.500 0.092 0.000 0.722 75 K HN 0.389 nan 8.250 nan 0.000 0.443 76 Y N 0.243 120.528 120.300 -0.025 0.000 2.097 76 Y HA -0.292 4.255 4.550 -0.005 0.000 0.282 76 Y C 1.713 177.508 175.900 -0.174 0.000 1.152 76 Y CA 1.666 59.668 58.100 -0.164 0.000 1.136 76 Y CB -0.423 37.846 38.460 -0.318 0.000 0.975 76 Y HN 0.090 nan 8.280 nan 0.000 0.498 77 W N 0.529 121.836 121.300 0.011 0.000 2.381 77 W HA -0.116 4.541 4.660 -0.005 0.000 0.301 77 W C 2.341 178.798 176.519 -0.104 0.000 1.205 77 W CA 1.246 58.534 57.345 -0.095 0.000 1.285 77 W CB -0.590 28.884 29.460 0.023 0.000 1.133 77 W HN 0.170 nan 8.180 nan 0.000 0.521 78 D N 0.198 120.695 120.400 0.163 0.000 2.149 78 D HA -0.210 4.427 4.640 -0.004 0.000 0.198 78 D C 2.171 178.481 176.300 0.017 0.000 0.990 78 D CA 1.988 56.038 54.000 0.084 0.000 0.839 78 D CB -0.316 40.528 40.800 0.075 0.000 0.948 78 D HN 0.007 nan 8.370 nan 0.000 0.460 79 A N -0.168 122.627 122.820 -0.042 0.000 1.972 79 A HA -0.049 4.268 4.320 -0.004 0.000 0.219 79 A C 2.170 179.696 177.584 -0.096 0.000 1.169 79 A CA 0.819 52.810 52.037 -0.077 0.000 0.635 79 A CB -0.609 18.323 19.000 -0.114 0.000 0.810 79 A HN 0.394 nan 8.150 nan 0.000 0.446 80 L N -1.061 120.083 121.223 -0.132 0.000 2.591 80 L HA 0.188 4.525 4.340 -0.004 0.000 0.228 80 L C 1.528 178.411 176.870 0.020 0.000 1.133 80 L CA 0.452 55.243 54.840 -0.082 0.000 0.880 80 L CB -0.238 41.738 42.059 -0.140 0.000 1.033 80 L HN 0.568 nan 8.230 nan 0.000 0.450 81 G N 0.494 109.311 108.800 0.030 0.000 2.160 81 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.244 81 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.244 81 G C -0.027 174.911 174.900 0.063 0.000 1.022 81 G CA 0.003 45.129 45.100 0.042 0.000 0.741 81 G HN 0.472 nan 8.290 nan 0.000 0.508 82 E N -0.761 119.501 120.200 0.103 0.000 2.343 82 E HA 0.566 4.914 4.350 -0.004 0.000 0.270 82 E C -0.210 176.423 176.600 0.056 0.000 0.895 82 E CA -0.555 55.890 56.400 0.075 0.000 0.767 82 E CB 1.847 31.595 29.700 0.079 0.000 1.248 82 E HN 0.103 nan 8.360 nan 0.000 0.440 83 T N -0.221 114.311 114.554 -0.036 0.000 2.882 83 T HA 0.297 4.645 4.350 -0.004 0.000 0.287 83 T C -0.743 173.791 174.700 -0.278 0.000 1.014 83 T CA -0.288 61.769 62.100 -0.071 0.000 1.049 83 T CB 0.622 69.467 68.868 -0.038 0.000 1.001 83 T HN 0.510 nan 8.240 nan 0.000 0.525 84 C N 4.727 123.896 119.300 -0.219 0.000 2.626 84 C HA 0.587 5.044 4.460 -0.004 0.000 0.310 84 C C 1.263 176.102 174.990 -0.252 0.000 1.191 84 C CA -0.988 57.811 59.018 -0.365 0.000 1.517 84 C CB 0.151 27.892 27.740 0.001 0.000 2.102 84 C HN 1.034 nan 8.230 nan 0.000 0.479 85 F N 2.940 122.522 119.950 -0.613 0.000 2.234 85 F HA 0.208 4.733 4.527 -0.004 0.000 0.299 85 F C 0.139 175.613 175.800 -0.544 0.000 1.087 85 F CA 1.009 58.669 58.000 -0.566 0.000 1.340 85 F CB -0.160 38.404 39.000 -0.727 0.000 1.031 85 F HN 0.676 nan 8.300 nan 0.000 0.500 86 Y N 1.658 121.920 120.300 -0.063 0.000 2.353 86 Y HA 0.325 4.872 4.550 -0.005 0.000 0.340 86 Y C -1.413 174.417 175.900 -0.116 0.000 0.972 86 Y CA -3.161 54.843 58.100 -0.159 0.000 1.157 86 Y CB 0.189 38.623 38.460 -0.042 0.000 1.157 86 Y HN -0.133 nan 8.280 nan 0.000 0.495 87 P HA -0.108 nan 4.420 nan 0.000 0.225 87 P C -0.796 176.594 177.300 0.151 0.000 1.156 87 P CA 1.404 64.520 63.100 0.025 0.000 0.787 87 P CB 0.315 32.018 31.700 0.005 0.000 0.802 88 Y N -4.173 116.171 120.300 0.074 0.000 2.689 88 Y HA 0.646 5.193 4.550 -0.004 0.000 0.333 88 Y C -1.572 174.319 175.900 -0.016 0.000 1.208 88 Y CA -1.689 56.437 58.100 0.043 0.000 1.055 88 Y CB 0.610 39.083 38.460 0.022 0.000 1.304 88 Y HN -0.399 nan 8.280 nan 0.000 0.455 89 V N 1.523 121.516 119.914 0.132 0.000 2.588 89 V HA 0.435 4.552 4.120 -0.004 0.000 0.304 89 V C -0.928 175.260 176.094 0.156 0.000 1.042 89 V CA -0.830 61.406 62.300 -0.107 0.000 0.877 89 V CB 1.671 33.140 31.823 -0.590 0.000 0.996 89 V HN 0.805 nan 8.190 nan 0.000 0.425 90 E N 4.618 124.897 120.200 0.131 0.000 2.187 90 E HA 0.606 4.953 4.350 -0.004 0.000 0.268 90 E C -1.222 175.457 176.600 0.131 0.000 0.896 90 E CA -0.568 55.909 56.400 0.128 0.000 0.766 90 E CB 2.670 32.389 29.700 0.032 0.000 1.142 90 E HN 0.544 nan 8.360 nan 0.000 0.408 91 I N 3.064 123.759 120.570 0.209 0.000 2.362 91 I HA 0.269 4.436 4.170 -0.004 0.000 0.289 91 I C -0.608 175.695 176.117 0.310 0.000 0.994 91 I CA -0.946 60.513 61.300 0.264 0.000 1.158 91 I CB 1.459 39.647 38.000 0.313 0.000 1.315 91 I HN 0.165 nan 8.210 nan 0.000 0.451 92 V N 7.540 127.605 119.914 0.252 0.000 2.398 92 V HA 0.551 4.668 4.120 -0.004 0.000 0.286 92 V C -0.460 175.819 176.094 0.309 0.000 1.026 92 V CA -0.504 61.904 62.300 0.180 0.000 0.868 92 V CB 1.175 33.080 31.823 0.136 0.000 0.982 92 V HN 0.598 nan 8.190 nan 0.000 0.443 93 F N 1.175 121.231 119.950 0.177 0.000 2.645 93 F HA 0.775 5.300 4.527 -0.003 0.000 0.310 93 F C -0.421 175.476 175.800 0.161 0.000 1.102 93 F CA -0.894 57.196 58.000 0.150 0.000 0.952 93 F CB 1.519 40.593 39.000 0.123 0.000 1.326 93 F HN 0.227 nan 8.300 nan 0.000 0.456 94 T N 3.939 118.657 114.554 0.273 0.000 2.767 94 T HA 0.538 4.886 4.350 -0.004 0.000 0.284 94 T C -0.443 174.339 174.700 0.136 0.000 0.973 94 T CA -0.364 61.825 62.100 0.148 0.000 0.996 94 T CB 0.956 69.892 68.868 0.114 0.000 0.927 94 T HN 0.398 nan 8.240 nan 0.000 0.456 95 I N 4.612 125.202 120.570 0.032 0.000 2.307 95 I HA 0.231 4.399 4.170 -0.004 0.000 0.289 95 I C 1.667 177.732 176.117 -0.085 0.000 1.021 95 I CA -0.335 60.849 61.300 -0.193 0.000 1.224 95 I CB 0.684 38.420 38.000 -0.439 0.000 1.376 95 I HN 0.824 nan 8.210 nan 0.000 0.470 96 T N 1.940 116.502 114.554 0.014 0.000 3.071 96 T HA 0.100 4.447 4.350 -0.004 0.000 0.239 96 T C 0.818 175.548 174.700 0.049 0.000 0.997 96 T CA 0.046 62.170 62.100 0.040 0.000 1.134 96 T CB 0.144 69.061 68.868 0.081 0.000 0.928 96 T HN 0.359 nan 8.240 nan 0.000 0.453 97 N N 1.702 120.489 118.700 0.144 0.000 2.485 97 N HA 0.232 4.969 4.740 -0.004 0.000 0.243 97 N C 0.526 176.144 175.510 0.179 0.000 0.987 97 N CA -0.034 53.103 53.050 0.146 0.000 0.940 97 N CB 1.465 40.050 38.487 0.164 0.000 1.122 97 N HN 0.213 nan 8.380 nan 0.000 0.509 98 T N 0.914 115.499 114.554 0.052 0.000 3.160 98 T HA -0.057 4.290 4.350 -0.004 0.000 0.257 98 T C 1.468 176.282 174.700 0.189 0.000 1.147 98 T CA 1.444 63.544 62.100 0.000 0.000 1.064 98 T CB -0.011 68.803 68.868 -0.089 0.000 0.949 98 T HN 0.558 nan 8.240 nan 0.000 0.526 99 S N -0.467 115.337 115.700 0.174 0.000 2.528 99 S HA 0.224 4.691 4.470 -0.004 0.000 0.219 99 S C 0.774 175.482 174.600 0.180 0.000 0.985 99 S CA -0.422 57.874 58.200 0.160 0.000 0.914 99 S CB -0.069 63.192 63.200 0.101 0.000 0.776 99 S HN 0.595 nan 8.310 nan 0.000 0.526 100 Q N 0.869 120.802 119.800 0.222 0.000 2.260 100 Q HA 0.298 4.636 4.340 -0.004 0.000 0.238 100 Q C -0.450 175.658 176.000 0.181 0.000 0.948 100 Q CA -0.611 55.253 55.803 0.102 0.000 0.895 100 Q CB 0.669 29.320 28.738 -0.145 0.000 1.218 100 Q HN 0.465 nan 8.270 nan 0.000 0.470 101 H N 1.019 120.070 119.070 -0.031 0.000 2.502 101 H HA 0.208 4.762 4.556 -0.004 0.000 0.327 101 H C -1.439 173.818 175.328 -0.119 0.000 1.099 101 H CA -0.142 55.908 56.048 0.004 0.000 1.323 101 H CB 0.423 30.169 29.762 -0.028 0.000 1.450 101 H HN 0.548 nan 8.280 nan 0.000 0.502 102 Y N 3.881 123.924 120.300 -0.428 0.000 2.331 102 Y HA 0.185 4.733 4.550 -0.004 0.000 0.334 102 Y C 0.209 175.950 175.900 -0.265 0.000 0.960 102 Y CA -0.667 57.317 58.100 -0.193 0.000 1.130 102 Y CB 1.088 39.503 38.460 -0.075 0.000 1.164 102 Y HN 0.596 nan 8.280 nan 0.000 0.458 103 H N 3.419 122.479 119.070 -0.017 0.000 2.481 103 H HA 0.610 5.164 4.556 -0.004 0.000 0.333 103 H C -1.551 173.686 175.328 -0.153 0.000 1.066 103 H CA -0.665 55.374 56.048 -0.014 0.000 1.209 103 H CB 1.565 31.386 29.762 0.099 0.000 1.445 103 H HN 0.539 nan 8.280 nan 0.000 0.488 104 V N 8.796 128.388 119.914 -0.537 0.000 2.383 104 V HA 0.192 4.309 4.120 -0.004 0.000 0.264 104 V C -2.299 173.517 176.094 -0.463 0.000 1.001 104 V CA -1.179 60.825 62.300 -0.494 0.000 0.828 104 V CB 0.870 32.391 31.823 -0.502 0.000 1.069 104 V HN 0.689 nan 8.190 nan 0.000 0.451 105 P HA 0.493 nan 4.420 nan 0.000 0.279 105 P C -1.066 175.985 177.300 -0.415 0.000 1.276 105 P CA -0.671 62.144 63.100 -0.474 0.000 0.801 105 P CB 2.108 33.528 31.700 -0.467 0.000 1.127 106 L N 0.631 121.610 121.223 -0.407 0.000 2.441 106 L HA 0.407 4.744 4.340 -0.004 0.000 0.270 106 L C -1.562 175.137 176.870 -0.286 0.000 0.973 106 L CA -0.661 53.885 54.840 -0.489 0.000 0.842 106 L CB 1.175 42.641 42.059 -0.988 0.000 1.239 106 L HN 0.026 nan 8.230 nan 0.000 0.406 107 L N 5.952 127.090 121.223 -0.141 0.000 2.265 107 L HA 0.613 4.950 4.340 -0.004 0.000 0.289 107 L C -0.718 176.159 176.870 0.011 0.000 1.033 107 L CA -0.130 54.678 54.840 -0.053 0.000 0.814 107 L CB 1.242 43.315 42.059 0.022 0.000 1.203 107 L HN 0.572 nan 8.230 nan 0.000 0.423 108 L N 3.420 124.665 121.223 0.036 0.000 2.386 108 L HA 0.843 5.180 4.340 -0.004 0.000 0.271 108 L C 0.063 177.130 176.870 0.327 0.000 0.993 108 L CA 0.137 55.074 54.840 0.162 0.000 0.819 108 L CB 2.047 44.149 42.059 0.072 0.000 1.294 108 L HN 0.688 nan 8.230 nan 0.000 0.414 109 S N 3.628 119.542 115.700 0.358 0.000 2.823 109 S HA 0.598 5.065 4.470 -0.004 0.000 0.316 109 S C 0.795 175.437 174.600 0.071 0.000 1.116 109 S CA -0.814 57.580 58.200 0.323 0.000 0.911 109 S CB 1.361 64.670 63.200 0.182 0.000 1.276 109 S HN 0.664 nan 8.310 nan 0.000 0.565 110 R N -0.763 119.401 120.500 -0.560 0.000 2.189 110 R HA 0.118 4.455 4.340 -0.004 0.000 0.223 110 R C -0.131 175.636 176.300 -0.887 0.000 1.092 110 R CA 1.209 56.636 56.100 -1.121 0.000 0.989 110 R CB -0.381 29.076 30.300 -1.404 0.000 0.876 110 R HN 0.648 nan 8.270 nan 0.000 0.457 111 F N -0.472 119.471 119.950 -0.012 0.000 2.815 111 F HA 0.205 4.729 4.527 -0.004 0.000 0.323 111 F C -0.105 175.838 175.800 0.239 0.000 1.151 111 F CA -0.559 57.459 58.000 0.031 0.000 1.191 111 F CB 0.890 39.796 39.000 -0.157 0.000 1.069 111 F HN -0.187 nan 8.300 nan 0.000 0.514 112 S N -0.233 115.780 115.700 0.522 0.000 2.567 112 S HA 0.764 5.231 4.470 -0.004 0.000 0.270 112 S C -1.408 173.379 174.600 0.312 0.000 1.152 112 S CA -0.764 57.660 58.200 0.374 0.000 0.835 112 S CB 2.186 65.500 63.200 0.190 0.000 1.115 112 S HN 0.290 nan 8.310 nan 0.000 0.459 113 Y N -1.144 119.139 120.300 -0.029 0.000 2.638 113 Y HA 0.878 5.426 4.550 -0.004 0.000 0.335 113 Y C -0.908 174.933 175.900 -0.098 0.000 1.155 113 Y CA -0.457 57.576 58.100 -0.112 0.000 1.046 113 Y CB 1.037 39.339 38.460 -0.264 0.000 1.303 113 Y HN 1.356 nan 8.280 nan 0.000 0.460 114 S N 0.539 116.291 115.700 0.086 0.000 2.570 114 S HA 0.832 5.300 4.470 -0.004 0.000 0.270 114 S C -1.251 173.385 174.600 0.060 0.000 1.149 114 S CA -0.344 57.873 58.200 0.028 0.000 0.837 114 S CB 1.961 65.177 63.200 0.026 0.000 1.124 114 S HN 1.222 nan 8.310 nan 0.000 0.465 115 T N 0.470 115.061 114.554 0.061 0.000 2.816 115 T HA 0.792 5.139 4.350 -0.004 0.000 0.299 115 T C -2.161 172.602 174.700 0.105 0.000 1.230 115 T CA -0.592 61.499 62.100 -0.016 0.000 1.007 115 T CB 1.254 70.076 68.868 -0.077 0.000 1.289 115 T HN 1.366 nan 8.240 nan 0.000 0.508 116 Y N -0.365 119.925 120.300 -0.017 0.000 2.656 116 Y HA 0.685 5.233 4.550 -0.004 0.000 0.334 116 Y C -0.837 175.064 175.900 0.002 0.000 1.179 116 Y CA -1.409 56.695 58.100 0.006 0.000 1.050 116 Y CB 1.037 39.508 38.460 0.018 0.000 1.308 116 Y HN 0.612 nan 8.280 nan 0.000 0.456 117 R N 1.831 122.435 120.500 0.174 0.000 2.210 117 R HA 0.586 4.923 4.340 -0.004 0.000 0.338 117 R C -0.309 176.132 176.300 0.234 0.000 1.062 117 R CA 0.109 56.269 56.100 0.100 0.000 0.902 117 R CB 0.376 30.752 30.300 0.125 0.000 1.050 117 R HN 1.080 nan 8.270 nan 0.000 0.461 118 G N 1.145 110.053 108.800 0.181 0.000 2.601 118 G HA2 0.409 4.366 3.960 -0.004 0.000 0.317 118 G HA3 0.409 4.366 3.960 -0.004 0.000 0.317 118 G C -1.120 173.887 174.900 0.178 0.000 1.246 118 G CA -0.389 44.882 45.100 0.285 0.000 1.012 118 G HN 0.553 nan 8.290 nan 0.000 0.494 119 S N 0.000 115.785 115.700 0.142 0.000 2.498 119 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 119 S CA 0.000 58.274 58.200 0.124 0.000 1.107 119 S CB 0.000 63.204 63.200 0.006 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517