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_B DATA FIRST_RESID 6 DATA SEQUENCE LSPLSTHVLN AAQGVPGANM TIVLHRLDPV SSAWNILTTG ITNDDGRCPG DATA SEQUENCE LITKENFIAG VYKMRFETGK YWDALGETCF YPYVEIVFTI TNTSQHYHVP DATA SEQUENCE LLLSRFSYST TRGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.880 176.870 0.017 0.000 1.165 6 L CA 0.000 54.846 54.840 0.010 0.000 0.813 6 L CB 0.000 42.060 42.059 0.002 0.000 0.961 7 S N 2.701 118.406 115.700 0.008 0.000 2.552 7 S HA 0.200 4.670 4.470 -0.000 0.000 0.289 7 S C -1.345 173.218 174.600 -0.062 0.000 1.304 7 S CA -0.593 57.581 58.200 -0.043 0.000 1.063 7 S CB 0.677 63.844 63.200 -0.055 0.000 0.848 7 S HN 0.529 nan 8.310 nan 0.000 0.499 8 P HA 0.112 nan 4.420 nan 0.000 0.242 8 P C -0.196 176.630 177.300 -0.790 0.000 1.197 8 P CA 0.165 63.034 63.100 -0.385 0.000 0.765 8 P CB 0.013 31.414 31.700 -0.498 0.000 0.936 9 L N 0.646 121.476 121.223 -0.656 0.000 2.319 9 L HA 0.441 4.780 4.340 -0.000 0.000 0.281 9 L C -0.160 176.584 176.870 -0.211 0.000 1.005 9 L CA -0.636 53.910 54.840 -0.491 0.000 0.828 9 L CB 1.631 43.424 42.059 -0.443 0.000 1.227 9 L HN -0.148 nan 8.230 nan 0.000 0.415 10 S N 2.315 117.952 115.700 -0.104 0.000 2.677 10 S HA 0.912 5.382 4.470 -0.000 0.000 0.304 10 S C -0.296 174.317 174.600 0.021 0.000 1.108 10 S CA -0.565 57.694 58.200 0.099 0.000 0.944 10 S CB 2.028 65.447 63.200 0.365 0.000 1.127 10 S HN 0.691 nan 8.310 nan 0.000 0.511 11 T N -0.651 113.925 114.554 0.037 0.000 2.812 11 T HA 0.552 4.902 4.350 -0.000 0.000 0.294 11 T C -2.098 172.681 174.700 0.132 0.000 1.159 11 T CA -0.521 61.544 62.100 -0.058 0.000 1.008 11 T CB 1.426 70.328 68.868 0.057 0.000 1.289 11 T HN 0.891 nan 8.240 nan 0.000 0.514 12 H N 0.625 119.681 119.070 -0.024 0.000 3.154 12 H HA 0.517 5.073 4.556 -0.000 0.000 0.330 12 H C -2.064 173.262 175.328 -0.003 0.000 1.033 12 H CA -0.540 55.542 56.048 0.056 0.000 1.393 12 H CB 1.209 31.071 29.762 0.166 0.000 1.951 12 H HN 0.422 nan 8.280 nan 0.000 0.466 13 V N 5.966 125.766 119.914 -0.189 0.000 2.435 13 V HA 0.327 4.447 4.120 -0.000 0.000 0.290 13 V C -0.464 175.352 176.094 -0.463 0.000 1.030 13 V CA -0.716 61.396 62.300 -0.312 0.000 0.881 13 V CB 1.537 33.241 31.823 -0.198 0.000 0.983 13 V HN 0.476 nan 8.190 nan 0.000 0.445 14 L N 4.699 125.671 121.223 -0.417 0.000 2.381 14 L HA 0.575 4.915 4.340 -0.000 0.000 0.274 14 L C -0.292 176.481 176.870 -0.161 0.000 0.988 14 L CA -0.275 54.381 54.840 -0.307 0.000 0.824 14 L CB 1.799 43.677 42.059 -0.302 0.000 1.263 14 L HN 0.631 nan 8.230 nan 0.000 0.410 15 N N 3.875 122.527 118.700 -0.081 0.000 2.415 15 N HA 0.229 4.969 4.740 -0.000 0.000 0.250 15 N C 0.606 176.170 175.510 0.090 0.000 1.127 15 N CA 0.600 53.666 53.050 0.027 0.000 0.945 15 N CB 1.637 40.163 38.487 0.066 0.000 1.196 15 N HN 0.821 nan 8.380 nan 0.000 0.499 16 A N 3.546 126.434 122.820 0.113 0.000 2.119 16 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 16 A C 1.967 179.638 177.584 0.144 0.000 1.152 16 A CA 1.175 53.275 52.037 0.105 0.000 0.708 16 A CB -0.252 18.800 19.000 0.086 0.000 0.805 16 A HN 0.692 nan 8.150 nan 0.000 0.460 17 A N -0.651 122.306 122.820 0.227 0.000 1.968 17 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 17 A C 1.950 179.650 177.584 0.194 0.000 1.169 17 A CA 1.468 53.644 52.037 0.231 0.000 0.638 17 A CB -0.224 18.981 19.000 0.340 0.000 0.812 17 A HN 0.616 nan 8.150 nan 0.000 0.446 18 Q N -2.334 117.581 119.800 0.192 0.000 2.214 18 Q HA 0.312 4.652 4.340 -0.000 0.000 0.229 18 Q C 0.880 176.938 176.000 0.097 0.000 0.835 18 Q CA 0.286 56.173 55.803 0.140 0.000 0.953 18 Q CB 0.774 29.599 28.738 0.146 0.000 1.131 18 Q HN 0.802 nan 8.270 nan 0.000 0.501 19 G N 1.629 110.483 108.800 0.090 0.000 2.143 19 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 19 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 19 G C 0.162 175.097 174.900 0.058 0.000 0.991 19 G CA 0.451 45.591 45.100 0.066 0.000 0.689 19 G HN 0.404 nan 8.290 nan 0.000 0.522 20 V N -4.071 115.878 119.914 0.058 0.000 3.074 20 V HA 0.950 5.070 4.120 -0.000 0.000 0.314 20 V C -2.483 173.637 176.094 0.044 0.000 1.117 20 V CA -2.995 59.337 62.300 0.054 0.000 1.014 20 V CB 2.084 33.938 31.823 0.051 0.000 1.057 20 V HN -0.003 nan 8.190 nan 0.000 0.438 21 P HA 0.249 nan 4.420 nan 0.000 0.268 21 P C 0.305 177.621 177.300 0.027 0.000 1.205 21 P CA 0.519 63.651 63.100 0.054 0.000 0.771 21 P CB 0.451 32.217 31.700 0.110 0.000 0.858 22 G N 2.538 111.301 108.800 -0.062 0.000 2.821 22 G HA2 0.390 4.350 3.960 -0.000 0.000 0.289 22 G HA3 0.390 4.350 3.960 -0.000 0.000 0.289 22 G C 0.255 175.178 174.900 0.038 0.000 0.771 22 G CA -0.132 44.895 45.100 -0.122 0.000 1.908 22 G HN 0.647 nan 8.290 nan 0.000 0.539 23 A N 2.704 125.628 122.820 0.173 0.000 2.425 23 A HA 0.479 4.799 4.320 -0.000 0.000 0.249 23 A C 1.060 178.741 177.584 0.162 0.000 1.084 23 A CA -0.115 51.999 52.037 0.127 0.000 0.781 23 A CB -0.098 18.948 19.000 0.077 0.000 1.019 23 A HN 0.952 nan 8.150 nan 0.000 0.490 24 N N -0.960 117.799 118.700 0.097 0.000 2.776 24 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 24 N C -0.328 175.260 175.510 0.131 0.000 1.111 24 N CA 0.834 53.934 53.050 0.085 0.000 0.711 24 N CB -1.289 37.228 38.487 0.051 0.000 1.065 24 N HN 0.802 nan 8.380 nan 0.000 0.556 25 M N 1.262 120.933 119.600 0.118 0.000 2.144 25 M HA 0.168 4.648 4.480 -0.000 0.000 0.356 25 M C -0.171 176.153 176.300 0.041 0.000 1.217 25 M CA -0.009 55.346 55.300 0.093 0.000 1.087 25 M CB 0.740 33.308 32.600 -0.053 0.000 1.609 25 M HN 0.003 nan 8.290 nan 0.000 0.467 26 T N 6.566 121.143 114.554 0.039 0.000 2.851 26 T HA 0.423 4.773 4.350 -0.000 0.000 0.298 26 T C -0.218 174.447 174.700 -0.058 0.000 0.977 26 T CA 0.080 62.175 62.100 -0.008 0.000 1.126 26 T CB -0.058 68.810 68.868 -0.000 0.000 0.916 26 T HN 0.521 nan 8.240 nan 0.000 0.529 27 I N 3.332 123.822 120.570 -0.134 0.000 2.466 27 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 27 I C -0.592 175.390 176.117 -0.226 0.000 1.026 27 I CA -1.099 60.030 61.300 -0.286 0.000 1.078 27 I CB 2.079 39.840 38.000 -0.398 0.000 1.249 27 I HN 0.256 nan 8.210 nan 0.000 0.429 28 V N 6.531 126.309 119.914 -0.226 0.000 2.417 28 V HA 0.371 4.491 4.120 -0.000 0.000 0.291 28 V C -0.326 175.630 176.094 -0.230 0.000 1.024 28 V CA -0.679 61.487 62.300 -0.223 0.000 0.861 28 V CB 1.901 33.607 31.823 -0.195 0.000 0.985 28 V HN 0.414 nan 8.190 nan 0.000 0.436 29 L N 5.452 126.528 121.223 -0.244 0.000 2.295 29 L HA 0.672 5.012 4.340 -0.000 0.000 0.285 29 L C -0.521 176.228 176.870 -0.202 0.000 1.035 29 L CA 0.383 55.161 54.840 -0.103 0.000 0.806 29 L CB 0.842 42.902 42.059 0.002 0.000 1.214 29 L HN 0.717 nan 8.230 nan 0.000 0.426 30 H N 3.363 122.447 119.070 0.022 0.000 2.797 30 H HA 0.731 5.287 4.556 -0.000 0.000 0.372 30 H C -0.916 174.478 175.328 0.110 0.000 1.168 30 H CA -0.861 55.223 56.048 0.060 0.000 1.163 30 H CB 1.631 31.390 29.762 -0.006 0.000 1.778 30 H HN 0.536 nan 8.280 nan 0.000 0.551 31 R N 1.743 122.376 120.500 0.222 0.000 2.686 31 R HA 0.354 4.694 4.340 -0.000 0.000 0.283 31 R C -1.392 174.890 176.300 -0.030 0.000 0.978 31 R CA -1.173 54.881 56.100 -0.076 0.000 0.897 31 R CB 1.712 31.708 30.300 -0.506 0.000 1.192 31 R HN 0.544 nan 8.270 nan 0.000 0.457 32 L N 3.588 124.596 121.223 -0.360 0.000 2.462 32 L HA 0.097 4.437 4.340 -0.000 0.000 0.272 32 L C -0.134 176.456 176.870 -0.467 0.000 1.166 32 L CA 0.531 54.890 54.840 -0.802 0.000 0.880 32 L CB 0.479 41.940 42.059 -0.997 0.000 1.142 32 L HN 0.534 nan 8.230 nan 0.000 0.473 33 D N 7.665 127.822 120.400 -0.405 0.000 2.363 33 D HA 0.049 4.689 4.640 -0.000 0.000 0.263 33 D C -1.655 174.491 176.300 -0.255 0.000 1.258 33 D CA -1.320 52.523 54.000 -0.262 0.000 0.907 33 D CB 1.454 42.133 40.800 -0.202 0.000 1.107 33 D HN 0.429 nan 8.370 nan 0.000 0.495 34 P HA -0.111 nan 4.420 nan 0.000 0.222 34 P C 1.449 178.666 177.300 -0.139 0.000 1.147 34 P CA 0.351 63.347 63.100 -0.173 0.000 0.790 34 P CB 0.510 32.126 31.700 -0.141 0.000 0.780 35 V N 0.546 120.385 119.914 -0.125 0.000 2.379 35 V HA -0.073 4.047 4.120 -0.000 0.000 0.243 35 V C 2.383 178.415 176.094 -0.104 0.000 1.035 35 V CA 2.362 64.602 62.300 -0.099 0.000 1.035 35 V CB -0.956 30.819 31.823 -0.080 0.000 0.673 35 V HN 0.310 nan 8.190 nan 0.000 0.457 36 S N -2.025 113.602 115.700 -0.122 0.000 2.603 36 S HA 0.091 4.561 4.470 -0.000 0.000 0.232 36 S C 0.882 175.390 174.600 -0.153 0.000 1.016 36 S CA 0.530 58.661 58.200 -0.115 0.000 0.976 36 S CB 0.649 63.792 63.200 -0.094 0.000 0.921 36 S HN 0.441 nan 8.310 nan 0.000 0.516 37 S N 0.433 116.004 115.700 -0.216 0.000 3.358 37 S HA -0.167 4.302 4.470 -0.000 0.000 0.309 37 S C 0.603 174.985 174.600 -0.364 0.000 1.247 37 S CA 0.673 58.691 58.200 -0.304 0.000 0.961 37 S CB -2.385 60.680 63.200 -0.224 0.000 1.074 37 S HN 1.320 nan 8.310 nan 0.000 0.625 38 A N -0.367 122.278 122.820 -0.292 0.000 2.272 38 A HA 0.618 4.938 4.320 -0.000 0.000 0.275 38 A C -0.052 177.295 177.584 -0.396 0.000 1.096 38 A CA -0.380 51.501 52.037 -0.259 0.000 0.822 38 A CB 0.413 19.351 19.000 -0.103 0.000 1.088 38 A HN 0.467 nan 8.150 nan 0.000 0.495 39 W N 0.804 122.070 121.300 -0.056 0.000 2.390 39 W HA 0.417 5.077 4.660 -0.000 0.000 0.312 39 W C -0.225 176.297 176.519 0.005 0.000 1.123 39 W CA -0.274 57.043 57.345 -0.047 0.000 1.202 39 W CB 1.057 30.463 29.460 -0.090 0.000 1.251 39 W HN 0.549 nan 8.180 nan 0.000 0.511 40 N N 3.307 122.149 118.700 0.237 0.000 2.399 40 N HA 0.447 5.187 4.740 -0.000 0.000 0.295 40 N C -0.731 174.885 175.510 0.177 0.000 1.048 40 N CA -0.669 52.470 53.050 0.148 0.000 0.886 40 N CB 1.605 40.112 38.487 0.034 0.000 1.185 40 N HN 0.249 nan 8.380 nan 0.000 0.487 41 I N 2.265 122.881 120.570 0.076 0.000 2.395 41 I HA 0.026 4.196 4.170 -0.000 0.000 0.289 41 I C 0.905 176.978 176.117 -0.073 0.000 1.023 41 I CA -0.349 60.894 61.300 -0.096 0.000 1.350 41 I CB 0.852 38.778 38.000 -0.123 0.000 1.409 41 I HN 0.297 nan 8.210 nan 0.000 0.507 42 L N 3.926 125.090 121.223 -0.099 0.000 2.349 42 L HA 0.288 4.628 4.340 -0.000 0.000 0.200 42 L C 0.826 177.668 176.870 -0.046 0.000 1.064 42 L CA 1.199 56.021 54.840 -0.029 0.000 0.821 42 L CB -0.102 41.981 42.059 0.039 0.000 1.027 42 L HN 0.732 nan 8.230 nan 0.000 0.476 43 T N -2.010 112.491 114.554 -0.089 0.000 2.770 43 T HA 0.458 4.808 4.350 -0.000 0.000 0.323 43 T C -1.098 173.532 174.700 -0.117 0.000 1.683 43 T CA -0.047 62.006 62.100 -0.078 0.000 1.024 43 T CB 1.090 69.934 68.868 -0.040 0.000 1.557 43 T HN 0.206 nan 8.240 nan 0.000 0.494 44 T N -0.257 114.241 114.554 -0.095 0.000 2.924 44 T HA 0.920 5.270 4.350 -0.000 0.000 0.291 44 T C 0.119 174.775 174.700 -0.072 0.000 1.045 44 T CA -0.040 61.999 62.100 -0.101 0.000 1.015 44 T CB 1.667 70.477 68.868 -0.096 0.000 1.103 44 T HN 1.137 nan 8.240 nan 0.000 0.496 45 G N 0.334 109.090 108.800 -0.074 0.000 2.682 45 G HA2 0.672 4.632 3.960 -0.000 0.000 0.290 45 G HA3 0.672 4.632 3.960 -0.000 0.000 0.290 45 G C -1.701 173.173 174.900 -0.044 0.000 1.425 45 G CA -1.051 44.018 45.100 -0.050 0.000 0.807 45 G HN 0.927 nan 8.290 nan 0.000 0.482 46 I N 1.369 121.925 120.570 -0.022 0.000 2.466 46 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 46 I C 0.683 176.804 176.117 0.007 0.000 1.026 46 I CA -0.857 60.439 61.300 -0.006 0.000 1.078 46 I CB 2.287 40.289 38.000 0.003 0.000 1.249 46 I HN 0.655 nan 8.210 nan 0.000 0.429 47 T N 1.731 116.296 114.554 0.019 0.000 2.932 47 T HA 0.149 4.499 4.350 -0.000 0.000 0.312 47 T C 0.167 174.892 174.700 0.041 0.000 1.071 47 T CA -0.696 61.425 62.100 0.036 0.000 1.128 47 T CB 0.532 69.429 68.868 0.047 0.000 0.984 47 T HN 0.685 nan 8.240 nan 0.000 0.549 48 N N 1.262 119.989 118.700 0.044 0.000 2.374 48 N HA 0.204 4.944 4.740 -0.000 0.000 0.284 48 N C 0.207 175.747 175.510 0.050 0.000 1.280 48 N CA -0.713 52.360 53.050 0.039 0.000 0.963 48 N CB -0.114 38.391 38.487 0.030 0.000 1.141 48 N HN 0.517 nan 8.380 nan 0.000 0.565 49 D N -1.963 118.462 120.400 0.040 0.000 2.350 49 D HA -0.075 4.565 4.640 -0.000 0.000 0.216 49 D C 0.154 176.489 176.300 0.058 0.000 0.968 49 D CA 0.941 54.967 54.000 0.044 0.000 0.894 49 D CB -0.273 40.545 40.800 0.030 0.000 0.909 49 D HN 0.641 nan 8.370 nan 0.000 0.520 50 D N -0.887 119.550 120.400 0.061 0.000 2.328 50 D HA 0.135 4.775 4.640 -0.000 0.000 0.221 50 D C 1.346 177.749 176.300 0.172 0.000 1.072 50 D CA 0.422 54.472 54.000 0.083 0.000 0.850 50 D CB -0.106 40.710 40.800 0.026 0.000 0.922 50 D HN 0.125 nan 8.370 nan 0.000 0.516 51 G N 0.955 109.846 108.800 0.152 0.000 2.153 51 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.252 51 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.252 51 G C 0.406 175.454 174.900 0.247 0.000 0.994 51 G CA 0.296 45.505 45.100 0.181 0.000 0.698 51 G HN 0.396 nan 8.290 nan 0.000 0.521 52 R N -1.478 119.122 120.500 0.167 0.000 2.782 52 R HA 0.703 5.043 4.340 -0.000 0.000 0.258 52 R C -0.509 175.837 176.300 0.077 0.000 1.055 52 R CA -0.307 55.873 56.100 0.132 0.000 1.065 52 R CB 1.714 32.058 30.300 0.073 0.000 1.172 52 R HN 0.289 nan 8.270 nan 0.000 0.510 53 C N 2.894 122.232 119.300 0.063 0.000 3.164 53 C HA 0.403 4.863 4.460 -0.000 0.000 0.250 53 C C -2.419 172.584 174.990 0.021 0.000 1.151 53 C CA -1.951 57.084 59.018 0.028 0.000 1.449 53 C CB -0.182 27.562 27.740 0.006 0.000 1.825 53 C HN 0.596 nan 8.230 nan 0.000 0.478 54 P HA 0.350 nan 4.420 nan 0.000 0.272 54 P C 0.755 178.057 177.300 0.003 0.000 1.240 54 P CA 1.128 64.237 63.100 0.014 0.000 0.791 54 P CB 0.463 32.169 31.700 0.009 0.000 0.978 55 G N 0.537 109.337 108.800 0.001 0.000 2.249 55 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.273 55 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.273 55 G C 0.750 175.643 174.900 -0.012 0.000 1.036 55 G CA 0.275 45.372 45.100 -0.005 0.000 0.824 55 G HN 0.495 nan 8.290 nan 0.000 0.504 56 L N -1.340 119.870 121.223 -0.021 0.000 2.079 56 L HA 0.214 4.554 4.340 -0.000 0.000 0.210 56 L C 1.567 178.431 176.870 -0.010 0.000 1.081 56 L CA 1.617 56.443 54.840 -0.025 0.000 0.752 56 L CB -0.009 42.027 42.059 -0.037 0.000 0.896 56 L HN 0.583 nan 8.230 nan 0.000 0.433 57 I N -1.668 118.889 120.570 -0.022 0.000 2.842 57 I HA 0.120 4.290 4.170 -0.000 0.000 0.297 57 I C -0.086 176.033 176.117 0.003 0.000 1.380 57 I CA -0.659 60.651 61.300 0.017 0.000 1.018 57 I CB 2.300 40.338 38.000 0.063 0.000 1.311 57 I HN -0.084 nan 8.210 nan 0.000 0.439 58 T N 1.985 116.566 114.554 0.045 0.000 2.868 58 T HA 0.203 4.553 4.350 -0.000 0.000 0.292 58 T C 0.931 175.682 174.700 0.085 0.000 1.028 58 T CA -0.350 61.778 62.100 0.048 0.000 1.059 58 T CB 1.485 70.385 68.868 0.052 0.000 0.991 58 T HN 0.680 nan 8.240 nan 0.000 0.531 59 K N 0.737 121.183 120.400 0.075 0.000 2.103 59 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 59 K C 2.113 178.808 176.600 0.159 0.000 1.048 59 K CA 1.838 58.200 56.287 0.125 0.000 0.930 59 K CB -0.640 31.914 32.500 0.091 0.000 0.716 59 K HN 0.831 nan 8.250 nan 0.000 0.444 60 E N -0.481 119.787 120.200 0.112 0.000 2.110 60 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 60 E C 1.199 177.868 176.600 0.116 0.000 0.988 60 E CA 1.187 57.646 56.400 0.098 0.000 0.804 60 E CB -0.083 29.658 29.700 0.067 0.000 0.745 60 E HN 0.312 nan 8.360 nan 0.000 0.458 61 N N -0.571 118.214 118.700 0.142 0.000 2.353 61 N HA -0.066 4.673 4.740 -0.000 0.000 0.185 61 N C -0.359 175.299 175.510 0.247 0.000 1.098 61 N CA -0.110 53.032 53.050 0.154 0.000 0.872 61 N CB 0.067 38.629 38.487 0.126 0.000 0.970 61 N HN -0.023 nan 8.380 nan 0.000 0.467 62 F N 3.144 123.152 119.950 0.096 0.000 2.651 62 F HA 0.262 4.789 4.527 -0.000 0.000 0.347 62 F C 0.236 176.115 175.800 0.132 0.000 1.284 62 F CA -1.091 56.975 58.000 0.111 0.000 1.175 62 F CB -0.643 38.377 39.000 0.034 0.000 1.542 62 F HN -0.026 nan 8.300 nan 0.000 0.661 63 I N 1.343 121.914 120.570 0.002 0.000 2.918 63 I HA 0.753 4.923 4.170 -0.000 0.000 0.316 63 I C 0.313 176.338 176.117 -0.152 0.000 1.001 63 I CA -1.282 59.974 61.300 -0.074 0.000 1.142 63 I CB 0.944 38.934 38.000 -0.017 0.000 1.356 63 I HN 0.364 nan 8.210 nan 0.000 0.524 64 A N 2.367 125.109 122.820 -0.129 0.000 2.498 64 A HA 0.639 4.959 4.320 -0.000 0.000 0.239 64 A C 0.473 178.008 177.584 -0.082 0.000 1.068 64 A CA 0.727 52.698 52.037 -0.110 0.000 0.766 64 A CB -0.689 18.268 19.000 -0.072 0.000 1.003 64 A HN 1.414 nan 8.150 nan 0.000 0.497 65 G N -0.585 108.183 108.800 -0.055 0.000 2.344 65 G HA2 0.454 4.414 3.960 -0.000 0.000 0.282 65 G HA3 0.454 4.414 3.960 -0.000 0.000 0.282 65 G C -1.474 173.366 174.900 -0.100 0.000 1.281 65 G CA -0.046 44.969 45.100 -0.141 0.000 0.877 65 G HN 1.255 nan 8.290 nan 0.000 0.494 66 V N 0.984 120.771 119.914 -0.213 0.000 2.384 66 V HA 0.634 4.754 4.120 -0.000 0.000 0.287 66 V C -0.880 175.106 176.094 -0.181 0.000 1.020 66 V CA -0.475 61.753 62.300 -0.119 0.000 0.850 66 V CB 0.645 32.413 31.823 -0.091 0.000 0.987 66 V HN 0.594 nan 8.190 nan 0.000 0.436 67 Y N 2.948 123.042 120.300 -0.344 0.000 2.528 67 Y HA 0.695 5.245 4.550 0.000 0.000 0.335 67 Y C 0.193 175.778 175.900 -0.524 0.000 1.093 67 Y CA -0.869 56.987 58.100 -0.407 0.000 1.134 67 Y CB 2.067 40.125 38.460 -0.670 0.000 1.253 67 Y HN 0.495 nan 8.280 nan 0.000 0.478 68 K N 2.091 122.415 120.400 -0.127 0.000 2.507 68 K HA 0.546 4.866 4.320 -0.000 0.000 0.251 68 K C -1.806 174.824 176.600 0.049 0.000 0.943 68 K CA -0.480 55.686 56.287 -0.202 0.000 0.794 68 K CB 1.146 33.178 32.500 -0.780 0.000 1.188 68 K HN 0.715 nan 8.250 nan 0.000 0.428 69 M N 3.996 123.693 119.600 0.161 0.000 2.167 69 M HA 0.367 4.847 4.480 -0.000 0.000 0.333 69 M C -0.455 175.816 176.300 -0.048 0.000 1.030 69 M CA -0.663 54.651 55.300 0.024 0.000 0.963 69 M CB 1.738 34.315 32.600 -0.039 0.000 1.589 69 M HN 0.433 nan 8.290 nan 0.000 0.431 70 R N 3.600 124.037 120.500 -0.105 0.000 2.229 70 R HA 0.486 4.826 4.340 -0.000 0.000 0.328 70 R C -1.771 174.437 176.300 -0.153 0.000 1.009 70 R CA -0.225 55.846 56.100 -0.047 0.000 0.864 70 R CB 0.685 30.959 30.300 -0.043 0.000 1.085 70 R HN 0.517 nan 8.270 nan 0.000 0.453 71 F N 2.702 122.645 119.950 -0.012 0.000 2.415 71 F HA 0.231 4.758 4.527 0.000 0.000 0.348 71 F C 0.644 176.448 175.800 0.006 0.000 1.119 71 F CA -0.688 57.286 58.000 -0.043 0.000 1.069 71 F CB 1.651 40.582 39.000 -0.115 0.000 1.124 71 F HN 0.333 nan 8.300 nan 0.000 0.472 72 E N 2.468 122.763 120.200 0.158 0.000 1.892 72 E HA 0.035 4.385 4.350 -0.000 0.000 0.271 72 E C 1.205 177.915 176.600 0.183 0.000 1.146 72 E CA 0.069 56.564 56.400 0.158 0.000 1.096 72 E CB 0.248 30.006 29.700 0.097 0.000 1.155 72 E HN 0.748 nan 8.360 nan 0.000 0.458 73 T N -2.215 112.458 114.554 0.199 0.000 2.904 73 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 73 T C 1.882 176.795 174.700 0.356 0.000 1.059 73 T CA 0.881 63.114 62.100 0.221 0.000 1.137 73 T CB 0.021 69.003 68.868 0.190 0.000 0.879 73 T HN 0.333 nan 8.240 nan 0.000 0.467 74 G N 1.772 110.740 108.800 0.279 0.000 2.404 74 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.215 74 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.215 74 G C 1.689 176.725 174.900 0.226 0.000 1.174 74 G CA 0.530 45.779 45.100 0.248 0.000 0.780 74 G HN 0.516 nan 8.290 nan 0.000 0.537 75 K N -0.663 119.848 120.400 0.185 0.000 2.057 75 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 75 K C 2.173 178.850 176.600 0.128 0.000 1.049 75 K CA 1.276 57.644 56.287 0.135 0.000 0.931 75 K CB -0.366 32.196 32.500 0.104 0.000 0.714 75 K HN 0.446 nan 8.250 nan 0.000 0.440 76 Y N 0.031 120.337 120.300 0.010 0.000 2.114 76 Y HA -0.283 4.266 4.550 -0.000 0.000 0.284 76 Y C 1.834 177.653 175.900 -0.135 0.000 1.143 76 Y CA 1.577 59.615 58.100 -0.103 0.000 1.135 76 Y CB -0.457 37.889 38.460 -0.189 0.000 0.980 76 Y HN 0.088 nan 8.280 nan 0.000 0.499 77 W N 1.001 122.367 121.300 0.110 0.000 2.358 77 W HA -0.188 4.472 4.660 -0.000 0.000 0.303 77 W C 2.414 178.880 176.519 -0.088 0.000 1.208 77 W CA 1.683 59.010 57.345 -0.031 0.000 1.274 77 W CB -0.668 28.834 29.460 0.070 0.000 1.138 77 W HN 0.254 nan 8.180 nan 0.000 0.515 78 D N 0.080 120.593 120.400 0.187 0.000 2.116 78 D HA -0.243 4.397 4.640 -0.000 0.000 0.193 78 D C 2.085 178.400 176.300 0.024 0.000 0.998 78 D CA 2.245 56.303 54.000 0.096 0.000 0.836 78 D CB -0.440 40.407 40.800 0.078 0.000 0.951 78 D HN 0.014 nan 8.370 nan 0.000 0.449 79 A N -0.351 122.444 122.820 -0.042 0.000 2.121 79 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 79 A C 2.122 179.628 177.584 -0.130 0.000 1.154 79 A CA 0.540 52.526 52.037 -0.086 0.000 0.679 79 A CB -0.506 18.426 19.000 -0.112 0.000 0.795 79 A HN 0.415 nan 8.150 nan 0.000 0.458 80 L N -1.313 119.813 121.223 -0.162 0.000 2.591 80 L HA 0.193 4.533 4.340 -0.000 0.000 0.228 80 L C 1.584 178.473 176.870 0.031 0.000 1.133 80 L CA 0.500 55.276 54.840 -0.107 0.000 0.880 80 L CB -0.295 41.649 42.059 -0.192 0.000 1.033 80 L HN 0.540 nan 8.230 nan 0.000 0.450 81 G N 0.620 109.446 108.800 0.042 0.000 2.143 81 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 81 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 81 G C -0.000 174.951 174.900 0.086 0.000 0.991 81 G CA 0.073 45.207 45.100 0.056 0.000 0.689 81 G HN 0.481 nan 8.290 nan 0.000 0.522 82 E N -0.829 119.458 120.200 0.145 0.000 2.392 82 E HA 0.575 4.925 4.350 -0.000 0.000 0.269 82 E C -0.277 176.358 176.600 0.058 0.000 0.924 82 E CA -0.604 55.851 56.400 0.092 0.000 0.784 82 E CB 1.666 31.407 29.700 0.068 0.000 1.292 82 E HN 0.070 nan 8.360 nan 0.000 0.447 83 T N -0.099 114.422 114.554 -0.054 0.000 2.899 83 T HA 0.194 4.544 4.350 -0.000 0.000 0.295 83 T C -0.672 173.835 174.700 -0.322 0.000 1.033 83 T CA -0.267 61.771 62.100 -0.103 0.000 1.084 83 T CB 0.420 69.236 68.868 -0.087 0.000 0.979 83 T HN 0.488 nan 8.240 nan 0.000 0.532 84 C N 5.404 124.562 119.300 -0.238 0.000 2.456 84 C HA 0.533 4.993 4.460 -0.000 0.000 0.325 84 C C 1.538 176.324 174.990 -0.341 0.000 1.217 84 C CA -1.015 57.775 59.018 -0.380 0.000 1.687 84 C CB -0.447 27.301 27.740 0.014 0.000 2.270 84 C HN 1.043 nan 8.230 nan 0.000 0.499 85 F N 3.311 122.791 119.950 -0.784 0.000 2.161 85 F HA 0.064 4.591 4.527 0.000 0.000 0.300 85 F C 0.295 175.743 175.800 -0.586 0.000 1.089 85 F CA 1.374 58.936 58.000 -0.731 0.000 1.282 85 F CB -0.220 38.204 39.000 -0.959 0.000 1.010 85 F HN 0.681 nan 8.300 nan 0.000 0.485 86 Y N 1.523 121.763 120.300 -0.100 0.000 2.385 86 Y HA 0.303 4.853 4.550 -0.000 0.000 0.341 86 Y C -1.344 174.480 175.900 -0.126 0.000 0.965 86 Y CA -3.367 54.638 58.100 -0.159 0.000 1.180 86 Y CB 0.034 38.472 38.460 -0.037 0.000 1.139 86 Y HN -0.119 nan 8.280 nan 0.000 0.502 87 P HA -0.142 nan 4.420 nan 0.000 0.218 87 P C -0.678 176.716 177.300 0.157 0.000 1.149 87 P CA 1.627 64.741 63.100 0.023 0.000 0.817 87 P CB 0.290 31.992 31.700 0.003 0.000 0.785 88 Y N -4.236 116.103 120.300 0.064 0.000 2.670 88 Y HA 0.664 5.214 4.550 -0.000 0.000 0.334 88 Y C -1.451 174.435 175.900 -0.022 0.000 1.185 88 Y CA -1.762 56.360 58.100 0.036 0.000 1.053 88 Y CB 0.676 39.149 38.460 0.021 0.000 1.298 88 Y HN -0.403 nan 8.280 nan 0.000 0.459 89 V N 1.670 121.643 119.914 0.098 0.000 2.483 89 V HA 0.396 4.516 4.120 -0.000 0.000 0.297 89 V C -0.900 175.289 176.094 0.159 0.000 1.027 89 V CA -0.781 61.436 62.300 -0.138 0.000 0.855 89 V CB 1.547 32.999 31.823 -0.619 0.000 0.995 89 V HN 0.808 nan 8.190 nan 0.000 0.424 90 E N 4.951 125.239 120.200 0.147 0.000 2.145 90 E HA 0.554 4.904 4.350 -0.000 0.000 0.270 90 E C -1.076 175.607 176.600 0.138 0.000 0.906 90 E CA -0.469 56.014 56.400 0.139 0.000 0.761 90 E CB 2.245 31.975 29.700 0.049 0.000 1.116 90 E HN 0.557 nan 8.360 nan 0.000 0.408 91 I N 3.576 124.282 120.570 0.226 0.000 2.330 91 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 91 I C -0.421 175.892 176.117 0.326 0.000 1.001 91 I CA -0.909 60.556 61.300 0.276 0.000 1.193 91 I CB 1.287 39.495 38.000 0.345 0.000 1.345 91 I HN 0.160 nan 8.210 nan 0.000 0.461 92 V N 7.570 127.634 119.914 0.250 0.000 2.435 92 V HA 0.539 4.659 4.120 -0.000 0.000 0.290 92 V C -0.435 175.836 176.094 0.295 0.000 1.030 92 V CA -0.512 61.892 62.300 0.174 0.000 0.881 92 V CB 1.203 33.098 31.823 0.120 0.000 0.983 92 V HN 0.599 nan 8.190 nan 0.000 0.445 93 F N 0.975 121.023 119.950 0.163 0.000 2.654 93 F HA 0.755 5.282 4.527 0.000 0.000 0.308 93 F C -0.433 175.445 175.800 0.129 0.000 1.108 93 F CA -0.888 57.187 58.000 0.125 0.000 0.957 93 F CB 1.400 40.457 39.000 0.096 0.000 1.309 93 F HN 0.242 nan 8.300 nan 0.000 0.446 94 T N 4.274 118.962 114.554 0.223 0.000 2.795 94 T HA 0.586 4.936 4.350 -0.000 0.000 0.282 94 T C -0.437 174.312 174.700 0.082 0.000 0.980 94 T CA -0.392 61.772 62.100 0.107 0.000 1.012 94 T CB 0.956 69.879 68.868 0.091 0.000 0.936 94 T HN 0.420 nan 8.240 nan 0.000 0.457 95 I N 4.113 124.677 120.570 -0.009 0.000 2.355 95 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 95 I C 1.479 177.552 176.117 -0.073 0.000 0.999 95 I CA -0.422 60.775 61.300 -0.172 0.000 1.163 95 I CB 1.043 38.790 38.000 -0.420 0.000 1.316 95 I HN 0.835 nan 8.210 nan 0.000 0.454 96 T N 2.149 116.706 114.554 0.006 0.000 3.085 96 T HA 0.122 4.472 4.350 -0.000 0.000 0.241 96 T C 0.756 175.493 174.700 0.061 0.000 0.988 96 T CA 0.069 62.187 62.100 0.028 0.000 1.117 96 T CB 0.152 69.050 68.868 0.051 0.000 0.978 96 T HN 0.333 nan 8.240 nan 0.000 0.454 97 N N 2.091 120.885 118.700 0.158 0.000 2.437 97 N HA 0.225 4.965 4.740 -0.000 0.000 0.243 97 N C 0.732 176.392 175.510 0.251 0.000 1.041 97 N CA 0.162 53.316 53.050 0.173 0.000 0.940 97 N CB 1.350 39.939 38.487 0.171 0.000 1.133 97 N HN 0.336 nan 8.380 nan 0.000 0.506 98 T N 0.749 115.394 114.554 0.151 0.000 3.118 98 T HA -0.043 4.307 4.350 -0.000 0.000 0.260 98 T C 1.323 176.208 174.700 0.309 0.000 1.139 98 T CA 1.386 63.599 62.100 0.188 0.000 1.085 98 T CB 0.027 68.922 68.868 0.045 0.000 0.934 98 T HN 0.534 nan 8.240 nan 0.000 0.518 99 S N -0.345 115.484 115.700 0.215 0.000 2.535 99 S HA 0.271 4.741 4.470 -0.000 0.000 0.214 99 S C 0.734 175.418 174.600 0.140 0.000 0.980 99 S CA -0.534 57.770 58.200 0.173 0.000 0.907 99 S CB -0.131 63.134 63.200 0.109 0.000 0.790 99 S HN 0.577 nan 8.310 nan 0.000 0.510 100 Q N 1.421 121.295 119.800 0.124 0.000 2.421 100 Q HA 0.153 4.493 4.340 -0.000 0.000 0.255 100 Q C -0.172 175.785 176.000 -0.072 0.000 1.013 100 Q CA -0.038 55.728 55.803 -0.061 0.000 0.895 100 Q CB 0.393 28.944 28.738 -0.311 0.000 1.271 100 Q HN 0.465 nan 8.270 nan 0.000 0.460 101 H N 1.440 120.380 119.070 -0.217 0.000 2.548 101 H HA 0.170 4.726 4.556 -0.000 0.000 0.331 101 H C -1.386 173.736 175.328 -0.344 0.000 1.093 101 H CA -0.142 55.803 56.048 -0.171 0.000 1.367 101 H CB 0.385 30.083 29.762 -0.107 0.000 1.455 101 H HN 0.518 nan 8.280 nan 0.000 0.519 102 Y N 3.834 123.890 120.300 -0.407 0.000 2.326 102 Y HA 0.167 4.717 4.550 0.000 0.000 0.331 102 Y C 0.238 175.982 175.900 -0.261 0.000 0.962 102 Y CA -0.615 57.367 58.100 -0.197 0.000 1.167 102 Y CB 0.889 39.288 38.460 -0.102 0.000 1.148 102 Y HN 0.589 nan 8.280 nan 0.000 0.463 103 H N 3.673 122.727 119.070 -0.027 0.000 2.541 103 H HA 0.560 5.116 4.556 -0.000 0.000 0.316 103 H C -1.405 173.901 175.328 -0.037 0.000 1.043 103 H CA -0.556 55.499 56.048 0.013 0.000 1.232 103 H CB 1.242 31.062 29.762 0.096 0.000 1.406 103 H HN 0.515 nan 8.280 nan 0.000 0.469 104 V N 9.097 128.776 119.914 -0.391 0.000 2.315 104 V HA 0.193 4.313 4.120 -0.000 0.000 0.265 104 V C -2.209 173.720 176.094 -0.274 0.000 1.019 104 V CA -1.192 60.908 62.300 -0.334 0.000 0.824 104 V CB 0.783 32.338 31.823 -0.447 0.000 1.072 104 V HN 0.697 nan 8.190 nan 0.000 0.448 105 P HA 0.513 nan 4.420 nan 0.000 0.281 105 P C -1.094 176.063 177.300 -0.239 0.000 1.281 105 P CA -0.691 62.268 63.100 -0.236 0.000 0.811 105 P CB 2.375 33.986 31.700 -0.148 0.000 1.154 106 L N 0.331 121.357 121.223 -0.327 0.000 2.438 106 L HA 0.460 4.800 4.340 -0.000 0.000 0.270 106 L C -1.591 175.094 176.870 -0.308 0.000 0.972 106 L CA -0.681 53.884 54.840 -0.459 0.000 0.831 106 L CB 1.371 42.821 42.059 -1.016 0.000 1.273 106 L HN 0.039 nan 8.230 nan 0.000 0.405 107 L N 5.835 126.950 121.223 -0.181 0.000 2.287 107 L HA 0.701 5.041 4.340 -0.000 0.000 0.287 107 L C -0.840 176.010 176.870 -0.033 0.000 1.022 107 L CA -0.175 54.601 54.840 -0.107 0.000 0.814 107 L CB 1.462 43.490 42.059 -0.050 0.000 1.217 107 L HN 0.646 nan 8.230 nan 0.000 0.420 108 L N 3.160 124.381 121.223 -0.002 0.000 2.422 108 L HA 0.878 5.218 4.340 -0.000 0.000 0.264 108 L C -0.163 176.877 176.870 0.284 0.000 0.984 108 L CA 0.060 54.975 54.840 0.125 0.000 0.819 108 L CB 2.252 44.331 42.059 0.035 0.000 1.330 108 L HN 0.653 nan 8.230 nan 0.000 0.410 109 S N 3.347 119.257 115.700 0.349 0.000 2.801 109 S HA 0.603 5.073 4.470 -0.000 0.000 0.312 109 S C 0.819 175.566 174.600 0.246 0.000 1.112 109 S CA -0.737 57.694 58.200 0.384 0.000 0.943 109 S CB 1.322 64.657 63.200 0.226 0.000 1.269 109 S HN 0.726 nan 8.310 nan 0.000 0.558 110 R N -0.809 119.481 120.500 -0.350 0.000 2.193 110 R HA 0.060 4.400 4.340 -0.000 0.000 0.229 110 R C 0.168 176.082 176.300 -0.643 0.000 1.110 110 R CA 1.398 56.970 56.100 -0.879 0.000 0.988 110 R CB -0.406 29.221 30.300 -1.122 0.000 0.871 110 R HN 0.634 nan 8.270 nan 0.000 0.458 111 F N -0.708 119.238 119.950 -0.008 0.000 2.772 111 F HA 0.190 4.717 4.527 -0.000 0.000 0.316 111 F C 0.090 176.038 175.800 0.246 0.000 1.114 111 F CA -0.401 57.590 58.000 -0.014 0.000 1.191 111 F CB 0.958 39.847 39.000 -0.185 0.000 1.065 111 F HN -0.175 nan 8.300 nan 0.000 0.534 112 S N -0.218 115.809 115.700 0.545 0.000 2.578 112 S HA 0.696 5.166 4.470 -0.000 0.000 0.272 112 S C -1.512 173.283 174.600 0.325 0.000 1.145 112 S CA -0.653 57.786 58.200 0.399 0.000 0.835 112 S CB 1.663 64.975 63.200 0.188 0.000 1.104 112 S HN 0.231 nan 8.310 nan 0.000 0.458 113 Y N -0.882 119.404 120.300 -0.024 0.000 2.609 113 Y HA 0.879 5.429 4.550 -0.000 0.000 0.336 113 Y C -0.706 175.124 175.900 -0.118 0.000 1.129 113 Y CA -0.420 57.611 58.100 -0.114 0.000 1.040 113 Y CB 1.047 39.352 38.460 -0.259 0.000 1.310 113 Y HN 1.293 nan 8.280 nan 0.000 0.460 114 S N 0.487 116.227 115.700 0.067 0.000 2.618 114 S HA 0.874 5.344 4.470 -0.000 0.000 0.277 114 S C -1.221 173.381 174.600 0.002 0.000 1.138 114 S CA -0.408 57.789 58.200 -0.004 0.000 0.844 114 S CB 2.063 65.242 63.200 -0.034 0.000 1.127 114 S HN 1.192 nan 8.310 nan 0.000 0.474 115 T N 0.503 115.051 114.554 -0.010 0.000 2.843 115 T HA 0.838 5.188 4.350 -0.000 0.000 0.302 115 T C -1.630 173.061 174.700 -0.015 0.000 1.232 115 T CA 0.060 62.139 62.100 -0.034 0.000 1.009 115 T CB 1.621 70.467 68.868 -0.037 0.000 1.254 115 T HN 1.609 nan 8.240 nan 0.000 0.504 116 T N 0.585 115.129 114.554 -0.018 0.000 2.942 116 T HA 0.603 4.953 4.350 -0.000 0.000 0.327 116 T C -1.226 173.480 174.700 0.009 0.000 1.360 116 T CA -1.018 61.087 62.100 0.009 0.000 1.055 116 T CB 1.657 70.540 68.868 0.025 0.000 1.261 116 T HN 0.584 nan 8.240 nan 0.000 0.485 117 R N 1.075 121.592 120.500 0.029 0.000 2.265 117 R HA 0.641 4.981 4.340 -0.000 0.000 0.314 117 R C 0.175 176.517 176.300 0.070 0.000 1.053 117 R CA -0.115 56.010 56.100 0.042 0.000 0.931 117 R CB 0.709 31.054 30.300 0.074 0.000 1.024 117 R HN 1.021 nan 8.270 nan 0.000 0.457 118 G N 1.585 110.450 108.800 0.109 0.000 2.454 118 G HA2 0.523 4.483 3.960 -0.000 0.000 0.329 118 G HA3 0.523 4.483 3.960 -0.000 0.000 0.329 118 G C -1.031 173.930 174.900 0.101 0.000 1.177 118 G CA -0.361 44.822 45.100 0.137 0.000 0.951 118 G HN 0.623 nan 8.290 nan 0.000 0.485 119 S N 0.000 115.728 115.700 0.047 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.206 58.200 0.009 0.000 1.107 119 S CB 0.000 63.167 63.200 -0.054 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517