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 3iwv_1_D DATA FIRST_RESID 6 DATA SEQUENCE LSPLSTHVLN IAQGVPGANM 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 0.000 176.875 176.870 0.009 0.000 1.165 6 L CA 0.000 54.845 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 5.441 121.144 115.700 0.005 0.000 2.510 7 S HA 0.371 4.830 4.470 -0.018 0.000 0.279 7 S C -1.108 173.462 174.600 -0.049 0.000 1.284 7 S CA -0.776 57.398 58.200 -0.043 0.000 1.059 7 S CB 0.978 64.149 63.200 -0.048 0.000 0.901 7 S HN 0.544 nan 8.310 nan 0.000 0.491 8 P HA 0.060 nan 4.420 nan 0.000 0.230 8 P C -0.074 176.814 177.300 -0.687 0.000 1.158 8 P CA 0.261 63.152 63.100 -0.349 0.000 0.769 8 P CB 0.069 31.391 31.700 -0.631 0.000 0.807 9 L N 0.381 121.242 121.223 -0.605 0.000 2.333 9 L HA 0.498 4.828 4.340 -0.018 0.000 0.280 9 L C -0.209 176.519 176.870 -0.237 0.000 1.004 9 L CA -0.574 53.971 54.840 -0.492 0.000 0.820 9 L CB 1.836 43.644 42.059 -0.419 0.000 1.247 9 L HN -0.130 nan 8.230 nan 0.000 0.416 10 S N 2.289 117.890 115.700 -0.165 0.000 2.661 10 S HA 0.910 5.369 4.470 -0.018 0.000 0.285 10 S C -0.491 174.088 174.600 -0.035 0.000 1.138 10 S CA -0.509 57.727 58.200 0.061 0.000 0.855 10 S CB 1.996 65.409 63.200 0.355 0.000 1.136 10 S HN 0.764 nan 8.310 nan 0.000 0.484 11 T N -0.404 114.147 114.554 -0.004 0.000 2.787 11 T HA 0.570 4.909 4.350 -0.018 0.000 0.297 11 T C -2.242 172.508 174.700 0.083 0.000 1.221 11 T CA -0.445 61.575 62.100 -0.133 0.000 1.006 11 T CB 1.568 70.444 68.868 0.013 0.000 1.328 11 T HN 0.915 nan 8.240 nan 0.000 0.509 12 H N 0.847 119.886 119.070 -0.052 0.000 3.137 12 H HA 0.495 5.040 4.556 -0.018 0.000 0.336 12 H C -2.100 173.224 175.328 -0.007 0.000 1.055 12 H CA -0.294 55.786 56.048 0.054 0.000 1.349 12 H CB 1.360 31.237 29.762 0.191 0.000 1.939 12 H HN 0.454 nan 8.280 nan 0.000 0.487 13 V N 6.157 125.765 119.914 -0.511 0.000 2.435 13 V HA 0.313 4.422 4.120 -0.018 0.000 0.290 13 V C -0.263 175.519 176.094 -0.519 0.000 1.030 13 V CA -0.730 61.321 62.300 -0.416 0.000 0.881 13 V CB 1.491 33.117 31.823 -0.327 0.000 0.983 13 V HN 0.496 nan 8.190 nan 0.000 0.445 14 L N 4.734 125.803 121.223 -0.257 0.000 2.376 14 L HA 0.569 4.898 4.340 -0.018 0.000 0.275 14 L C -0.194 176.648 176.870 -0.047 0.000 0.987 14 L CA -0.228 54.553 54.840 -0.097 0.000 0.828 14 L CB 1.732 43.850 42.059 0.098 0.000 1.249 14 L HN 0.613 nan 8.230 nan 0.000 0.409 15 N N 5.405 124.095 118.700 -0.016 0.000 2.448 15 N HA 0.088 4.818 4.740 -0.018 0.000 0.250 15 N C 1.084 176.686 175.510 0.153 0.000 1.136 15 N CA -0.090 53.016 53.050 0.093 0.000 0.953 15 N CB 0.394 38.936 38.487 0.091 0.000 1.251 15 N HN 0.814 nan 8.380 nan 0.000 0.502 16 I N 0.632 121.307 120.570 0.176 0.000 3.291 16 I HA 0.065 4.224 4.170 -0.018 0.000 0.279 16 I C 1.331 177.552 176.117 0.173 0.000 1.294 16 I CA 0.383 61.775 61.300 0.153 0.000 1.428 16 I CB 0.005 38.083 38.000 0.130 0.000 1.070 16 I HN 0.275 nan 8.210 nan 0.000 0.478 17 A N 1.138 124.106 122.820 0.248 0.000 1.975 17 A HA -0.002 4.307 4.320 -0.018 0.000 0.215 17 A C 2.167 179.865 177.584 0.191 0.000 1.170 17 A CA 0.980 53.157 52.037 0.232 0.000 0.656 17 A CB -0.202 18.995 19.000 0.329 0.000 0.821 17 A HN 0.637 nan 8.150 nan 0.000 0.449 18 Q N -2.157 117.759 119.800 0.193 0.000 2.214 18 Q HA 0.295 4.624 4.340 -0.018 0.000 0.229 18 Q C 0.809 176.873 176.000 0.106 0.000 0.835 18 Q CA 0.260 56.149 55.803 0.143 0.000 0.953 18 Q CB 0.775 29.602 28.738 0.148 0.000 1.131 18 Q HN 0.764 nan 8.270 nan 0.000 0.501 19 G N 1.843 110.708 108.800 0.107 0.000 2.221 19 G HA2 -0.248 3.701 3.960 -0.018 0.000 0.265 19 G HA3 -0.248 3.701 3.960 -0.018 0.000 0.265 19 G C 0.111 175.058 174.900 0.078 0.000 1.041 19 G CA 0.526 45.678 45.100 0.087 0.000 0.807 19 G HN 0.376 nan 8.290 nan 0.000 0.502 20 V N -3.837 116.123 119.914 0.078 0.000 2.960 20 V HA 0.945 5.054 4.120 -0.018 0.000 0.315 20 V C -2.178 173.945 176.094 0.048 0.000 1.087 20 V CA -3.016 59.322 62.300 0.063 0.000 0.982 20 V CB 2.108 33.962 31.823 0.052 0.000 1.039 20 V HN 0.028 nan 8.190 nan 0.000 0.437 21 P HA 0.225 nan 4.420 nan 0.000 0.267 21 P C 0.274 177.527 177.300 -0.079 0.000 1.200 21 P CA 0.528 63.605 63.100 -0.038 0.000 0.772 21 P CB 0.336 32.038 31.700 0.004 0.000 0.855 22 G N 1.717 110.393 108.800 -0.206 0.000 2.639 22 G HA2 0.457 4.406 3.960 -0.018 0.000 0.312 22 G HA3 0.457 4.406 3.960 -0.018 0.000 0.312 22 G C 0.094 174.884 174.900 -0.183 0.000 0.911 22 G CA -0.152 44.776 45.100 -0.286 0.000 1.410 22 G HN 0.643 nan 8.290 nan 0.000 0.469 23 A N 2.865 125.686 122.820 0.002 0.000 2.322 23 A HA 0.561 4.870 4.320 -0.018 0.000 0.269 23 A C 1.013 178.640 177.584 0.071 0.000 1.094 23 A CA -0.461 51.587 52.037 0.018 0.000 0.807 23 A CB 0.089 19.106 19.000 0.027 0.000 1.047 23 A HN 0.863 nan 8.150 nan 0.000 0.487 24 N N -1.385 117.333 118.700 0.029 0.000 2.721 24 N HA -0.166 4.564 4.740 -0.018 0.000 0.249 24 N C -0.322 175.227 175.510 0.065 0.000 1.072 24 N CA 1.335 54.408 53.050 0.039 0.000 0.710 24 N CB -1.242 37.269 38.487 0.040 0.000 0.993 24 N HN 0.791 nan 8.380 nan 0.000 0.547 25 M N 0.118 119.725 119.600 0.012 0.000 2.318 25 M HA 0.258 4.727 4.480 -0.018 0.000 0.347 25 M C -0.235 176.053 176.300 -0.020 0.000 1.175 25 M CA -0.274 55.027 55.300 0.001 0.000 1.075 25 M CB 0.944 33.446 32.600 -0.164 0.000 1.614 25 M HN 0.037 nan 8.290 nan 0.000 0.456 26 T N 5.710 120.260 114.554 -0.007 0.000 2.869 26 T HA 0.535 4.874 4.350 -0.018 0.000 0.295 26 T C -0.389 174.251 174.700 -0.100 0.000 0.987 26 T CA -0.072 62.001 62.100 -0.045 0.000 1.109 26 T CB 0.159 69.011 68.868 -0.027 0.000 0.932 26 T HN 0.517 nan 8.240 nan 0.000 0.518 27 I N 2.955 123.422 120.570 -0.171 0.000 2.569 27 I HA 0.433 4.592 4.170 -0.018 0.000 0.290 27 I C -0.892 175.065 176.117 -0.268 0.000 1.088 27 I CA -1.055 60.049 61.300 -0.327 0.000 1.047 27 I CB 2.262 40.001 38.000 -0.435 0.000 1.237 27 I HN 0.254 nan 8.210 nan 0.000 0.421 28 V N 6.227 125.975 119.914 -0.277 0.000 2.487 28 V HA 0.405 4.514 4.120 -0.018 0.000 0.298 28 V C -0.462 175.451 176.094 -0.302 0.000 1.028 28 V CA -0.682 61.448 62.300 -0.284 0.000 0.860 28 V CB 2.106 33.757 31.823 -0.287 0.000 0.991 28 V HN 0.438 nan 8.190 nan 0.000 0.427 29 L N 5.279 126.334 121.223 -0.280 0.000 2.289 29 L HA 0.708 5.037 4.340 -0.018 0.000 0.285 29 L C -0.521 176.216 176.870 -0.223 0.000 1.049 29 L CA 0.466 55.232 54.840 -0.123 0.000 0.804 29 L CB 0.885 42.933 42.059 -0.019 0.000 1.195 29 L HN 0.733 nan 8.230 nan 0.000 0.428 30 H N 3.226 122.299 119.070 0.005 0.000 2.834 30 H HA 0.725 5.270 4.556 -0.018 0.000 0.369 30 H C -0.909 174.515 175.328 0.159 0.000 1.174 30 H CA -0.876 55.214 56.048 0.071 0.000 1.165 30 H CB 1.455 31.236 29.762 0.033 0.000 1.820 30 H HN 0.542 nan 8.280 nan 0.000 0.558 31 R N 1.473 122.147 120.500 0.289 0.000 2.628 31 R HA 0.405 4.735 4.340 -0.018 0.000 0.288 31 R C -1.488 174.789 176.300 -0.039 0.000 0.980 31 R CA -1.158 54.918 56.100 -0.039 0.000 0.891 31 R CB 1.686 31.821 30.300 -0.276 0.000 1.188 31 R HN 0.531 nan 8.270 nan 0.000 0.450 32 L N 3.341 124.334 121.223 -0.383 0.000 2.331 32 L HA 0.224 4.553 4.340 -0.018 0.000 0.278 32 L C -0.352 176.240 176.870 -0.464 0.000 1.106 32 L CA 0.139 54.504 54.840 -0.792 0.000 0.824 32 L CB 1.063 42.445 42.059 -1.127 0.000 1.142 32 L HN 0.541 nan 8.230 nan 0.000 0.443 33 D N 7.117 127.281 120.400 -0.394 0.000 2.344 33 D HA 0.134 4.763 4.640 -0.018 0.000 0.253 33 D C -1.821 174.311 176.300 -0.280 0.000 1.255 33 D CA -1.644 52.197 54.000 -0.265 0.000 0.894 33 D CB 1.401 42.087 40.800 -0.190 0.000 1.067 33 D HN 0.428 nan 8.370 nan 0.000 0.492 34 P HA -0.061 nan 4.420 nan 0.000 0.233 34 P C 1.276 178.480 177.300 -0.160 0.000 1.167 34 P CA 0.149 63.122 63.100 -0.213 0.000 0.770 34 P CB 0.785 32.382 31.700 -0.173 0.000 0.837 35 V N -0.171 119.659 119.914 -0.140 0.000 2.795 35 V HA -0.013 4.097 4.120 -0.018 0.000 0.243 35 V C 1.793 177.826 176.094 -0.102 0.000 1.069 35 V CA 1.485 63.722 62.300 -0.105 0.000 1.089 35 V CB -0.145 31.627 31.823 -0.085 0.000 0.756 35 V HN 0.277 nan 8.190 nan 0.000 0.471 36 S N -0.769 114.860 115.700 -0.117 0.000 2.690 36 S HA 0.305 4.764 4.470 -0.018 0.000 0.285 36 S C 0.320 174.824 174.600 -0.160 0.000 1.135 36 S CA -0.134 57.998 58.200 -0.113 0.000 1.020 36 S CB 1.655 64.797 63.200 -0.097 0.000 1.159 36 S HN 0.157 nan 8.310 nan 0.000 0.534 37 S N 0.551 116.154 115.700 -0.161 0.000 2.525 37 S HA 0.593 5.052 4.470 -0.018 0.000 0.242 37 S C 0.100 174.515 174.600 -0.307 0.000 1.164 37 S CA -0.455 57.597 58.200 -0.248 0.000 1.154 37 S CB -0.192 62.892 63.200 -0.193 0.000 0.875 37 S HN 0.944 nan 8.310 nan 0.000 0.482 38 A N 0.962 123.627 122.820 -0.259 0.000 2.340 38 A HA 0.623 4.933 4.320 -0.018 0.000 0.268 38 A C -0.753 176.666 177.584 -0.276 0.000 1.100 38 A CA -0.423 51.505 52.037 -0.182 0.000 0.803 38 A CB 0.350 19.295 19.000 -0.091 0.000 1.043 38 A HN 0.664 nan 8.150 nan 0.000 0.488 39 W N 1.798 123.062 121.300 -0.060 0.000 2.361 39 W HA 0.354 5.003 4.660 -0.018 0.000 0.309 39 W C -0.203 176.324 176.519 0.014 0.000 1.122 39 W CA -0.344 56.970 57.345 -0.052 0.000 1.208 39 W CB 1.119 30.506 29.460 -0.122 0.000 1.246 39 W HN 0.586 nan 8.180 nan 0.000 0.490 40 N N 4.228 123.082 118.700 0.255 0.000 2.421 40 N HA 0.377 5.107 4.740 -0.018 0.000 0.285 40 N C -0.553 175.052 175.510 0.158 0.000 1.027 40 N CA -0.569 52.574 53.050 0.154 0.000 0.918 40 N CB 1.578 40.092 38.487 0.046 0.000 1.152 40 N HN 0.267 nan 8.380 nan 0.000 0.485 41 I N 2.780 123.387 120.570 0.062 0.000 2.452 41 I HA 0.015 4.174 4.170 -0.018 0.000 0.287 41 I C 1.426 177.499 176.117 -0.072 0.000 1.079 41 I CA -0.047 61.184 61.300 -0.115 0.000 1.387 41 I CB 0.782 38.693 38.000 -0.150 0.000 1.404 41 I HN 0.389 nan 8.210 nan 0.000 0.522 42 L N 4.786 125.963 121.223 -0.078 0.000 2.362 42 L HA 0.199 4.528 4.340 -0.018 0.000 0.204 42 L C 0.248 177.092 176.870 -0.043 0.000 1.060 42 L CA 0.842 55.673 54.840 -0.015 0.000 0.827 42 L CB 0.123 42.218 42.059 0.060 0.000 1.027 42 L HN 0.588 nan 8.230 nan 0.000 0.474 43 T N -0.613 113.887 114.554 -0.091 0.000 3.105 43 T HA 0.318 4.657 4.350 -0.018 0.000 0.321 43 T C -0.665 173.953 174.700 -0.137 0.000 1.135 43 T CA -0.419 61.629 62.100 -0.087 0.000 1.053 43 T CB 2.427 71.259 68.868 -0.060 0.000 1.133 43 T HN -0.207 nan 8.240 nan 0.000 0.463 44 T N 2.228 116.713 114.554 -0.115 0.000 2.779 44 T HA 0.768 5.107 4.350 -0.018 0.000 0.280 44 T C 0.285 174.929 174.700 -0.093 0.000 0.987 44 T CA -0.584 61.443 62.100 -0.122 0.000 0.966 44 T CB 1.504 70.309 68.868 -0.106 0.000 0.933 44 T HN 0.891 nan 8.240 nan 0.000 0.442 45 G N 1.730 110.470 108.800 -0.101 0.000 2.866 45 G HA2 0.829 4.778 3.960 -0.018 0.000 0.289 45 G HA3 0.829 4.778 3.960 -0.018 0.000 0.289 45 G C -1.677 173.177 174.900 -0.077 0.000 1.396 45 G CA -0.727 44.326 45.100 -0.078 0.000 0.848 45 G HN 0.697 nan 8.290 nan 0.000 0.515 46 I N 0.688 121.224 120.570 -0.057 0.000 2.656 46 I HA 0.295 4.455 4.170 -0.018 0.000 0.292 46 I C 0.345 176.439 176.117 -0.039 0.000 1.144 46 I CA -0.868 60.405 61.300 -0.045 0.000 1.038 46 I CB 2.666 40.649 38.000 -0.027 0.000 1.244 46 I HN 0.670 nan 8.210 nan 0.000 0.420 47 T N 1.235 115.764 114.554 -0.041 0.000 2.918 47 T HA 0.234 4.573 4.350 -0.018 0.000 0.302 47 T C 0.050 174.737 174.700 -0.022 0.000 1.045 47 T CA -0.735 61.342 62.100 -0.037 0.000 1.114 47 T CB 0.602 69.431 68.868 -0.065 0.000 0.965 47 T HN 0.652 nan 8.240 nan 0.000 0.540 48 N N 1.204 119.897 118.700 -0.012 0.000 2.431 48 N HA 0.200 4.929 4.740 -0.018 0.000 0.289 48 N C 0.351 175.861 175.510 0.001 0.000 1.277 48 N CA -0.838 52.211 53.050 -0.001 0.000 0.972 48 N CB -0.048 38.443 38.487 0.007 0.000 1.143 48 N HN 0.507 nan 8.380 nan 0.000 0.578 49 D N -1.095 119.311 120.400 0.009 0.000 2.263 49 D HA -0.097 4.532 4.640 -0.018 0.000 0.208 49 D C 0.044 176.358 176.300 0.024 0.000 0.971 49 D CA 1.134 55.142 54.000 0.013 0.000 0.867 49 D CB -0.329 40.480 40.800 0.015 0.000 0.929 49 D HN 0.571 nan 8.370 nan 0.000 0.492 50 D N -0.650 119.772 120.400 0.038 0.000 2.349 50 D HA 0.183 4.813 4.640 -0.018 0.000 0.224 50 D C 1.412 177.767 176.300 0.092 0.000 1.029 50 D CA 0.498 54.547 54.000 0.082 0.000 0.879 50 D CB 0.024 40.880 40.800 0.092 0.000 0.906 50 D HN 0.179 nan 8.370 nan 0.000 0.528 51 G N 0.946 109.734 108.800 -0.021 0.000 2.203 51 G HA2 -0.359 3.590 3.960 -0.018 0.000 0.263 51 G HA3 -0.359 3.590 3.960 -0.018 0.000 0.263 51 G C 0.295 175.140 174.900 -0.092 0.000 1.012 51 G CA 0.023 45.024 45.100 -0.165 0.000 0.749 51 G HN 0.302 nan 8.290 nan 0.000 0.512 52 R N -1.366 119.160 120.500 0.043 0.000 2.674 52 R HA 0.665 4.994 4.340 -0.018 0.000 0.266 52 R C -0.525 175.794 176.300 0.031 0.000 1.016 52 R CA -0.318 55.834 56.100 0.087 0.000 1.062 52 R CB 1.718 32.097 30.300 0.131 0.000 1.142 52 R HN 0.315 nan 8.270 nan 0.000 0.517 53 C N 3.226 122.545 119.300 0.030 0.000 2.814 53 C HA 0.413 4.862 4.460 -0.018 0.000 0.269 53 C C -2.394 172.598 174.990 0.003 0.000 1.090 53 C CA -1.896 57.120 59.018 -0.004 0.000 1.492 53 C CB -0.072 27.645 27.740 -0.039 0.000 1.825 53 C HN 0.596 nan 8.230 nan 0.000 0.442 54 P HA 0.393 nan 4.420 nan 0.000 0.276 54 P C 0.680 177.976 177.300 -0.006 0.000 1.252 54 P CA 0.870 63.976 63.100 0.010 0.000 0.802 54 P CB 0.527 32.235 31.700 0.012 0.000 1.035 55 G N 0.449 109.244 108.800 -0.007 0.000 2.305 55 G HA2 -0.282 3.667 3.960 -0.018 0.000 0.287 55 G HA3 -0.282 3.667 3.960 -0.018 0.000 0.287 55 G C 0.713 175.597 174.900 -0.027 0.000 1.036 55 G CA 0.364 45.455 45.100 -0.016 0.000 0.887 55 G HN 0.495 nan 8.290 nan 0.000 0.505 56 L N -1.445 119.754 121.223 -0.039 0.000 2.079 56 L HA 0.242 4.571 4.340 -0.018 0.000 0.210 56 L C 1.525 178.375 176.870 -0.035 0.000 1.081 56 L CA 1.617 56.427 54.840 -0.049 0.000 0.752 56 L CB -0.014 42.006 42.059 -0.065 0.000 0.896 56 L HN 0.599 nan 8.230 nan 0.000 0.433 57 I N -2.074 118.468 120.570 -0.046 0.000 2.882 57 I HA 0.136 4.295 4.170 -0.018 0.000 0.298 57 I C -0.202 175.903 176.117 -0.020 0.000 1.462 57 I CA -0.637 60.655 61.300 -0.013 0.000 1.000 57 I CB 2.232 40.235 38.000 0.005 0.000 1.340 57 I HN -0.116 nan 8.210 nan 0.000 0.462 58 T N 1.702 116.272 114.554 0.027 0.000 2.882 58 T HA 0.272 4.612 4.350 -0.018 0.000 0.287 58 T C 0.911 175.653 174.700 0.070 0.000 1.014 58 T CA -0.317 61.803 62.100 0.034 0.000 1.049 58 T CB 1.623 70.518 68.868 0.045 0.000 1.001 58 T HN 0.731 nan 8.240 nan 0.000 0.525 59 K N 1.171 121.612 120.400 0.067 0.000 2.059 59 K HA -0.212 4.097 4.320 -0.018 0.000 0.212 59 K C 1.863 178.561 176.600 0.163 0.000 1.050 59 K CA 2.148 58.509 56.287 0.123 0.000 0.927 59 K CB -0.609 31.946 32.500 0.093 0.000 0.714 59 K HN 0.780 nan 8.250 nan 0.000 0.447 60 E N -0.194 120.074 120.200 0.113 0.000 2.150 60 E HA -0.105 4.234 4.350 -0.018 0.000 0.193 60 E C 1.521 178.192 176.600 0.118 0.000 0.985 60 E CA 1.218 57.678 56.400 0.100 0.000 0.814 60 E CB -0.243 29.497 29.700 0.067 0.000 0.752 60 E HN 0.375 nan 8.360 nan 0.000 0.466 61 N N -0.318 118.466 118.700 0.139 0.000 2.412 61 N HA -0.060 4.669 4.740 -0.018 0.000 0.184 61 N C -0.633 175.037 175.510 0.266 0.000 1.101 61 N CA -0.067 53.079 53.050 0.160 0.000 0.881 61 N CB 0.040 38.606 38.487 0.132 0.000 0.969 61 N HN 0.001 nan 8.380 nan 0.000 0.459 62 F N 3.072 123.073 119.950 0.086 0.000 2.619 62 F HA 0.259 4.775 4.527 -0.019 0.000 0.350 62 F C 0.275 176.146 175.800 0.119 0.000 1.259 62 F CA -1.360 56.694 58.000 0.091 0.000 1.204 62 F CB -0.775 38.245 39.000 0.035 0.000 1.556 62 F HN -0.031 nan 8.300 nan 0.000 0.650 63 I N 1.144 121.740 120.570 0.044 0.000 2.793 63 I HA 0.808 4.967 4.170 -0.018 0.000 0.313 63 I C 0.243 176.289 176.117 -0.119 0.000 0.998 63 I CA -1.312 59.947 61.300 -0.068 0.000 1.140 63 I CB 1.168 39.165 38.000 -0.005 0.000 1.327 63 I HN 0.346 nan 8.210 nan 0.000 0.491 64 A N 2.406 125.149 122.820 -0.128 0.000 2.520 64 A HA 0.631 4.940 4.320 -0.018 0.000 0.235 64 A C 0.478 178.032 177.584 -0.051 0.000 1.065 64 A CA 0.742 52.724 52.037 -0.093 0.000 0.764 64 A CB -0.634 18.323 19.000 -0.072 0.000 1.002 64 A HN 1.499 nan 8.150 nan 0.000 0.502 65 G N -1.111 107.671 108.800 -0.030 0.000 2.327 65 G HA2 0.469 4.418 3.960 -0.018 0.000 0.291 65 G HA3 0.469 4.418 3.960 -0.018 0.000 0.291 65 G C -1.561 173.253 174.900 -0.144 0.000 1.290 65 G CA -0.131 44.863 45.100 -0.177 0.000 0.857 65 G HN 1.254 nan 8.290 nan 0.000 0.520 66 V N 0.818 120.567 119.914 -0.275 0.000 2.384 66 V HA 0.652 4.761 4.120 -0.018 0.000 0.287 66 V C -0.935 175.017 176.094 -0.235 0.000 1.020 66 V CA -0.468 61.733 62.300 -0.166 0.000 0.850 66 V CB 0.793 32.536 31.823 -0.134 0.000 0.987 66 V HN 0.604 nan 8.190 nan 0.000 0.436 67 Y N 3.126 123.257 120.300 -0.281 0.000 2.549 67 Y HA 0.677 5.216 4.550 -0.019 0.000 0.339 67 Y C 0.151 175.747 175.900 -0.506 0.000 1.053 67 Y CA -0.783 57.098 58.100 -0.364 0.000 1.105 67 Y CB 2.129 40.131 38.460 -0.764 0.000 1.258 67 Y HN 0.460 nan 8.280 nan 0.000 0.478 68 K N 2.339 122.646 120.400 -0.156 0.000 2.468 68 K HA 0.604 4.913 4.320 -0.018 0.000 0.252 68 K C -1.714 174.901 176.600 0.025 0.000 0.932 68 K CA -0.622 55.514 56.287 -0.252 0.000 0.794 68 K CB 1.424 33.381 32.500 -0.904 0.000 1.241 68 K HN 0.734 nan 8.250 nan 0.000 0.428 69 M N 3.341 123.034 119.600 0.154 0.000 2.205 69 M HA 0.392 4.861 4.480 -0.018 0.000 0.344 69 M C -0.417 175.838 176.300 -0.076 0.000 1.085 69 M CA -0.684 54.619 55.300 0.006 0.000 1.001 69 M CB 1.858 34.413 32.600 -0.074 0.000 1.626 69 M HN 0.419 nan 8.290 nan 0.000 0.442 70 R N 2.714 123.124 120.500 -0.151 0.000 2.294 70 R HA 0.560 4.889 4.340 -0.018 0.000 0.319 70 R C -1.785 174.391 176.300 -0.207 0.000 0.984 70 R CA -0.213 55.826 56.100 -0.102 0.000 0.861 70 R CB 0.847 31.076 30.300 -0.119 0.000 1.104 70 R HN 0.529 nan 8.270 nan 0.000 0.451 71 F N 2.487 122.412 119.950 -0.042 0.000 2.427 71 F HA 0.255 4.771 4.527 -0.017 0.000 0.346 71 F C 0.477 176.268 175.800 -0.015 0.000 1.120 71 F CA -0.749 57.211 58.000 -0.067 0.000 1.033 71 F CB 1.832 40.753 39.000 -0.132 0.000 1.126 71 F HN 0.332 nan 8.300 nan 0.000 0.462 72 E N 2.487 122.766 120.200 0.131 0.000 1.972 72 E HA 0.030 4.369 4.350 -0.018 0.000 0.292 72 E C 1.273 177.976 176.600 0.172 0.000 1.193 72 E CA 0.075 56.558 56.400 0.137 0.000 1.228 72 E CB 0.204 29.952 29.700 0.079 0.000 1.167 72 E HN 0.773 nan 8.360 nan 0.000 0.479 73 T N -2.080 112.592 114.554 0.197 0.000 2.777 73 T HA -0.124 4.215 4.350 -0.018 0.000 0.266 73 T C 1.931 176.849 174.700 0.363 0.000 1.040 73 T CA 1.076 63.328 62.100 0.253 0.000 1.141 73 T CB -0.160 68.847 68.868 0.231 0.000 0.868 73 T HN 0.345 nan 8.240 nan 0.000 0.444 74 G N 1.519 110.481 108.800 0.270 0.000 2.408 74 G HA2 -0.120 3.829 3.960 -0.018 0.000 0.217 74 G HA3 -0.120 3.829 3.960 -0.018 0.000 0.217 74 G C 1.720 176.743 174.900 0.205 0.000 1.150 74 G CA 0.578 45.816 45.100 0.231 0.000 0.776 74 G HN 0.528 nan 8.290 nan 0.000 0.542 75 K N -0.791 119.712 120.400 0.171 0.000 2.097 75 K HA -0.061 4.248 4.320 -0.018 0.000 0.205 75 K C 2.159 178.826 176.600 0.110 0.000 1.050 75 K CA 1.069 57.427 56.287 0.120 0.000 0.938 75 K CB -0.310 32.247 32.500 0.095 0.000 0.718 75 K HN 0.408 nan 8.250 nan 0.000 0.442 76 Y N -0.067 120.232 120.300 -0.002 0.000 2.145 76 Y HA -0.263 4.275 4.550 -0.020 0.000 0.286 76 Y C 1.726 177.542 175.900 -0.140 0.000 1.145 76 Y CA 1.552 59.580 58.100 -0.121 0.000 1.148 76 Y CB -0.396 37.928 38.460 -0.226 0.000 0.981 76 Y HN 0.088 nan 8.280 nan 0.000 0.507 77 W N 0.677 121.949 121.300 -0.047 0.000 2.409 77 W HA -0.087 4.567 4.660 -0.011 0.000 0.299 77 W C 2.347 178.777 176.519 -0.149 0.000 1.203 77 W CA 1.499 58.744 57.345 -0.167 0.000 1.298 77 W CB -0.566 28.884 29.460 -0.017 0.000 1.127 77 W HN 0.187 nan 8.180 nan 0.000 0.528 78 D N -0.049 120.443 120.400 0.153 0.000 2.149 78 D HA -0.207 4.422 4.640 -0.018 0.000 0.198 78 D C 2.179 178.488 176.300 0.014 0.000 0.990 78 D CA 1.949 55.997 54.000 0.080 0.000 0.839 78 D CB -0.254 40.588 40.800 0.070 0.000 0.948 78 D HN 0.005 nan 8.370 nan 0.000 0.460 79 A N -0.076 122.720 122.820 -0.040 0.000 1.972 79 A HA -0.072 4.237 4.320 -0.018 0.000 0.219 79 A C 2.138 179.659 177.584 -0.105 0.000 1.169 79 A CA 0.844 52.837 52.037 -0.074 0.000 0.635 79 A CB -0.649 18.293 19.000 -0.096 0.000 0.810 79 A HN 0.403 nan 8.150 nan 0.000 0.446 80 L N -1.093 120.034 121.223 -0.161 0.000 2.627 80 L HA 0.184 4.513 4.340 -0.018 0.000 0.233 80 L C 1.530 178.404 176.870 0.006 0.000 1.144 80 L CA 0.468 55.233 54.840 -0.124 0.000 0.892 80 L CB -0.216 41.695 42.059 -0.246 0.000 1.039 80 L HN 0.585 nan 8.230 nan 0.000 0.442 81 G N 0.311 109.126 108.800 0.025 0.000 2.137 81 G HA2 -0.232 3.717 3.960 -0.018 0.000 0.237 81 G HA3 -0.232 3.717 3.960 -0.018 0.000 0.237 81 G C -0.015 174.929 174.900 0.074 0.000 1.002 81 G CA -0.060 45.066 45.100 0.045 0.000 0.702 81 G HN 0.460 nan 8.290 nan 0.000 0.515 82 E N -0.279 119.994 120.200 0.122 0.000 2.369 82 E HA 0.583 4.922 4.350 -0.018 0.000 0.270 82 E C 0.354 176.993 176.600 0.064 0.000 0.909 82 E CA -0.335 56.124 56.400 0.097 0.000 0.775 82 E CB 1.662 31.440 29.700 0.129 0.000 1.270 82 E HN 0.328 nan 8.360 nan 0.000 0.445 83 T N -2.137 112.398 114.554 -0.032 0.000 2.874 83 T HA 0.440 4.779 4.350 -0.018 0.000 0.281 83 T C -0.022 174.521 174.700 -0.262 0.000 0.994 83 T CA -0.682 61.379 62.100 -0.066 0.000 1.015 83 T CB 1.134 69.976 68.868 -0.044 0.000 1.028 83 T HN 0.505 nan 8.240 nan 0.000 0.523 84 C N 2.398 121.560 119.300 -0.230 0.000 2.634 84 C HA 0.601 5.051 4.460 -0.018 0.000 0.313 84 C C 1.253 176.021 174.990 -0.370 0.000 1.198 84 C CA -1.007 57.759 59.018 -0.419 0.000 1.605 84 C CB 0.165 27.885 27.740 -0.034 0.000 2.196 84 C HN 0.959 nan 8.230 nan 0.000 0.486 85 F N 2.845 122.285 119.950 -0.850 0.000 2.293 85 F HA 0.201 4.718 4.527 -0.018 0.000 0.300 85 F C 0.080 175.505 175.800 -0.624 0.000 1.086 85 F CA 0.977 58.526 58.000 -0.751 0.000 1.375 85 F CB -0.155 38.285 39.000 -0.932 0.000 1.045 85 F HN 0.679 nan 8.300 nan 0.000 0.516 86 Y N 1.300 121.528 120.300 -0.120 0.000 2.334 86 Y HA 0.332 4.873 4.550 -0.016 0.000 0.336 86 Y C -1.433 174.387 175.900 -0.134 0.000 0.960 86 Y CA -3.250 54.739 58.100 -0.185 0.000 1.164 86 Y CB 0.287 38.702 38.460 -0.075 0.000 1.155 86 Y HN -0.172 nan 8.280 nan 0.000 0.478 87 P HA -0.147 nan 4.420 nan 0.000 0.220 87 P C -0.722 176.649 177.300 0.118 0.000 1.148 87 P CA 1.624 64.724 63.100 -0.001 0.000 0.803 87 P CB 0.196 31.874 31.700 -0.037 0.000 0.782 88 Y N -4.753 115.584 120.300 0.062 0.000 2.656 88 Y HA 0.646 5.188 4.550 -0.014 0.000 0.334 88 Y C -1.624 174.258 175.900 -0.030 0.000 1.179 88 Y CA -1.668 56.450 58.100 0.031 0.000 1.050 88 Y CB 0.644 39.111 38.460 0.012 0.000 1.308 88 Y HN -0.400 nan 8.280 nan 0.000 0.456 89 V N 1.739 121.747 119.914 0.156 0.000 2.604 89 V HA 0.448 4.557 4.120 -0.018 0.000 0.305 89 V C -0.884 175.324 176.094 0.191 0.000 1.043 89 V CA -0.752 61.482 62.300 -0.111 0.000 0.888 89 V CB 1.753 33.190 31.823 -0.644 0.000 0.995 89 V HN 0.824 nan 8.190 nan 0.000 0.429 90 E N 4.406 124.706 120.200 0.167 0.000 2.199 90 E HA 0.537 4.876 4.350 -0.018 0.000 0.265 90 E C -1.413 175.273 176.600 0.144 0.000 0.882 90 E CA -0.750 55.737 56.400 0.145 0.000 0.759 90 E CB 2.244 31.976 29.700 0.053 0.000 1.148 90 E HN 0.362 nan 8.360 nan 0.000 0.412 91 I N 3.259 123.964 120.570 0.224 0.000 2.378 91 I HA 0.310 4.469 4.170 -0.018 0.000 0.291 91 I C -0.257 176.055 176.117 0.325 0.000 0.992 91 I CA -0.896 60.569 61.300 0.276 0.000 1.154 91 I CB 1.269 39.466 38.000 0.329 0.000 1.315 91 I HN 0.244 nan 8.210 nan 0.000 0.448 92 V N 7.897 127.972 119.914 0.268 0.000 2.448 92 V HA 0.580 4.689 4.120 -0.018 0.000 0.295 92 V C -0.440 175.836 176.094 0.304 0.000 1.025 92 V CA -0.552 61.856 62.300 0.179 0.000 0.859 92 V CB 1.487 33.390 31.823 0.132 0.000 0.988 92 V HN 0.595 nan 8.190 nan 0.000 0.431 93 F N 1.279 121.331 119.950 0.170 0.000 2.626 93 F HA 0.834 5.349 4.527 -0.019 0.000 0.311 93 F C -0.373 175.518 175.800 0.151 0.000 1.088 93 F CA -0.858 57.225 58.000 0.138 0.000 0.949 93 F CB 1.682 40.748 39.000 0.109 0.000 1.322 93 F HN 0.238 nan 8.300 nan 0.000 0.461 94 T N 3.739 118.443 114.554 0.250 0.000 2.794 94 T HA 0.591 4.930 4.350 -0.018 0.000 0.280 94 T C -0.645 174.132 174.700 0.130 0.000 0.987 94 T CA -0.425 61.758 62.100 0.137 0.000 0.993 94 T CB 1.171 70.099 68.868 0.101 0.000 0.939 94 T HN 0.406 nan 8.240 nan 0.000 0.449 95 I N 3.878 124.483 120.570 0.059 0.000 2.362 95 I HA 0.293 4.452 4.170 -0.018 0.000 0.289 95 I C 1.474 177.558 176.117 -0.055 0.000 0.994 95 I CA -0.387 60.840 61.300 -0.123 0.000 1.158 95 I CB 1.143 38.963 38.000 -0.301 0.000 1.315 95 I HN 0.862 nan 8.210 nan 0.000 0.451 96 T N 2.393 116.952 114.554 0.009 0.000 3.098 96 T HA 0.112 4.451 4.350 -0.018 0.000 0.246 96 T C 0.612 175.334 174.700 0.037 0.000 0.983 96 T CA 0.005 62.121 62.100 0.027 0.000 1.094 96 T CB -0.008 68.898 68.868 0.062 0.000 1.035 96 T HN 0.443 nan 8.240 nan 0.000 0.456 97 N N 0.488 119.264 118.700 0.127 0.000 2.457 97 N HA 0.369 5.098 4.740 -0.018 0.000 0.250 97 N C 0.245 175.876 175.510 0.201 0.000 0.982 97 N CA -0.158 52.978 53.050 0.144 0.000 0.941 97 N CB 1.472 40.059 38.487 0.166 0.000 1.120 97 N HN 0.072 nan 8.380 nan 0.000 0.505 98 T N 0.468 115.083 114.554 0.102 0.000 3.060 98 T HA -0.024 4.315 4.350 -0.018 0.000 0.249 98 T C 1.542 176.396 174.700 0.258 0.000 1.079 98 T CA 0.540 62.688 62.100 0.080 0.000 1.013 98 T CB -0.022 68.801 68.868 -0.075 0.000 0.975 98 T HN 0.651 nan 8.240 nan 0.000 0.518 99 S N 0.115 115.931 115.700 0.193 0.000 2.593 99 S HA 0.237 4.696 4.470 -0.018 0.000 0.217 99 S C 0.640 175.336 174.600 0.160 0.000 0.966 99 S CA -0.392 57.908 58.200 0.167 0.000 0.914 99 S CB -0.027 63.233 63.200 0.101 0.000 0.776 99 S HN 0.476 nan 8.310 nan 0.000 0.523 100 Q N 0.913 120.822 119.800 0.182 0.000 2.221 100 Q HA 0.329 4.658 4.340 -0.018 0.000 0.242 100 Q C -0.418 175.629 176.000 0.079 0.000 0.940 100 Q CA -0.698 55.126 55.803 0.035 0.000 0.896 100 Q CB 0.821 29.446 28.738 -0.187 0.000 1.226 100 Q HN 0.482 nan 8.270 nan 0.000 0.463 101 H N 0.875 119.876 119.070 -0.114 0.000 2.511 101 H HA 0.234 4.779 4.556 -0.018 0.000 0.346 101 H C -1.431 173.764 175.328 -0.222 0.000 1.128 101 H CA -0.137 55.869 56.048 -0.070 0.000 1.342 101 H CB 0.549 30.273 29.762 -0.063 0.000 1.470 101 H HN 0.557 nan 8.280 nan 0.000 0.546 102 Y N 3.049 123.015 120.300 -0.557 0.000 2.361 102 Y HA 0.177 4.716 4.550 -0.018 0.000 0.337 102 Y C 0.043 175.724 175.900 -0.366 0.000 0.965 102 Y CA -0.716 57.218 58.100 -0.277 0.000 1.091 102 Y CB 1.200 39.560 38.460 -0.166 0.000 1.182 102 Y HN 0.600 nan 8.280 nan 0.000 0.450 103 H N 3.688 122.717 119.070 -0.069 0.000 2.511 103 H HA 0.578 5.123 4.556 -0.018 0.000 0.328 103 H C -1.589 173.707 175.328 -0.053 0.000 1.044 103 H CA -0.582 55.458 56.048 -0.014 0.000 1.212 103 H CB 1.348 31.167 29.762 0.095 0.000 1.428 103 H HN 0.529 nan 8.280 nan 0.000 0.483 104 V N 9.207 128.876 119.914 -0.408 0.000 2.276 104 V HA 0.226 4.336 4.120 -0.018 0.000 0.268 104 V C -2.294 173.631 176.094 -0.283 0.000 1.032 104 V CA -1.205 60.892 62.300 -0.339 0.000 0.810 104 V CB 0.899 32.449 31.823 -0.454 0.000 1.060 104 V HN 0.689 nan 8.190 nan 0.000 0.446 105 P HA 0.569 nan 4.420 nan 0.000 0.285 105 P C -1.244 175.932 177.300 -0.207 0.000 1.285 105 P CA -0.853 62.124 63.100 -0.205 0.000 0.854 105 P CB 2.707 34.356 31.700 -0.084 0.000 1.180 106 L N 1.135 122.180 121.223 -0.298 0.000 2.376 106 L HA 0.463 4.792 4.340 -0.018 0.000 0.275 106 L C -1.495 175.242 176.870 -0.221 0.000 0.987 106 L CA -0.624 53.953 54.840 -0.438 0.000 0.828 106 L CB 1.141 42.587 42.059 -1.021 0.000 1.249 106 L HN 0.070 nan 8.230 nan 0.000 0.409 107 L N 6.518 127.687 121.223 -0.091 0.000 2.294 107 L HA 0.657 4.986 4.340 -0.018 0.000 0.283 107 L C -0.620 176.284 176.870 0.056 0.000 1.015 107 L CA -0.097 54.742 54.840 -0.001 0.000 0.831 107 L CB 1.398 43.484 42.059 0.044 0.000 1.217 107 L HN 0.634 nan 8.230 nan 0.000 0.420 108 L N 1.124 122.396 121.223 0.082 0.000 2.393 108 L HA 1.013 5.342 4.340 -0.018 0.000 0.260 108 L C -0.226 176.852 176.870 0.347 0.000 1.002 108 L CA -0.361 54.604 54.840 0.207 0.000 0.818 108 L CB 2.387 44.544 42.059 0.163 0.000 1.369 108 L HN 0.538 nan 8.230 nan 0.000 0.412 109 S N 1.198 117.127 115.700 0.382 0.000 2.795 109 S HA 0.557 5.017 4.470 -0.018 0.000 0.308 109 S C 0.713 175.412 174.600 0.166 0.000 1.098 109 S CA -0.989 57.444 58.200 0.387 0.000 0.934 109 S CB 1.546 64.879 63.200 0.222 0.000 1.300 109 S HN 0.791 nan 8.310 nan 0.000 0.566 110 R N -0.752 119.474 120.500 -0.457 0.000 2.189 110 R HA 0.124 4.454 4.340 -0.018 0.000 0.223 110 R C -0.040 175.715 176.300 -0.908 0.000 1.092 110 R CA 1.212 56.667 56.100 -1.074 0.000 0.989 110 R CB -0.357 29.221 30.300 -1.203 0.000 0.876 110 R HN 0.650 nan 8.270 nan 0.000 0.457 111 F N -0.786 119.145 119.950 -0.032 0.000 2.859 111 F HA 0.172 4.691 4.527 -0.013 0.000 0.324 111 F C -0.038 175.890 175.800 0.214 0.000 1.158 111 F CA -0.485 57.511 58.000 -0.007 0.000 1.147 111 F CB 0.893 39.779 39.000 -0.191 0.000 1.137 111 F HN -0.193 nan 8.300 nan 0.000 0.516 112 S N -0.288 115.704 115.700 0.487 0.000 2.565 112 S HA 0.797 5.256 4.470 -0.018 0.000 0.269 112 S C -1.404 173.397 174.600 0.335 0.000 1.153 112 S CA -0.715 57.702 58.200 0.362 0.000 0.835 112 S CB 2.365 65.679 63.200 0.190 0.000 1.122 112 S HN 0.261 nan 8.310 nan 0.000 0.462 113 Y N -1.375 118.937 120.300 0.020 0.000 2.624 113 Y HA 0.850 5.390 4.550 -0.017 0.000 0.334 113 Y C -0.853 175.004 175.900 -0.070 0.000 1.155 113 Y CA -0.540 57.522 58.100 -0.063 0.000 1.046 113 Y CB 0.856 39.199 38.460 -0.195 0.000 1.316 113 Y HN 1.238 nan 8.280 nan 0.000 0.457 114 S N 0.521 116.282 115.700 0.102 0.000 2.618 114 S HA 0.886 5.345 4.470 -0.018 0.000 0.277 114 S C -1.166 173.467 174.600 0.055 0.000 1.138 114 S CA -0.431 57.784 58.200 0.024 0.000 0.844 114 S CB 2.127 65.329 63.200 0.003 0.000 1.127 114 S HN 1.193 nan 8.310 nan 0.000 0.474 115 T N 0.595 115.169 114.554 0.033 0.000 2.868 115 T HA 0.825 5.164 4.350 -0.018 0.000 0.306 115 T C -1.439 173.273 174.700 0.020 0.000 1.224 115 T CA -0.113 61.994 62.100 0.011 0.000 1.012 115 T CB 1.610 70.483 68.868 0.008 0.000 1.221 115 T HN 1.381 nan 8.240 nan 0.000 0.499 116 T N 0.627 115.192 114.554 0.017 0.000 2.883 116 T HA 0.650 4.989 4.350 -0.018 0.000 0.301 116 T C -0.990 173.729 174.700 0.031 0.000 1.158 116 T CA -1.053 61.067 62.100 0.033 0.000 1.007 116 T CB 1.675 70.570 68.868 0.045 0.000 1.186 116 T HN 0.586 nan 8.240 nan 0.000 0.499 117 R N 0.901 121.429 120.500 0.045 0.000 2.234 117 R HA 0.632 4.961 4.340 -0.018 0.000 0.324 117 R C 0.115 176.457 176.300 0.070 0.000 1.054 117 R CA -0.169 55.963 56.100 0.054 0.000 0.912 117 R CB 0.520 30.873 30.300 0.089 0.000 1.030 117 R HN 1.012 nan 8.270 nan 0.000 0.455 118 G N 1.375 110.238 108.800 0.106 0.000 2.597 118 G HA2 0.555 4.505 3.960 -0.018 0.000 0.317 118 G HA3 0.555 4.505 3.960 -0.018 0.000 0.317 118 G C -1.077 173.879 174.900 0.094 0.000 1.230 118 G CA -0.357 44.816 45.100 0.122 0.000 0.996 118 G HN 0.593 nan 8.290 nan 0.000 0.490 119 S N 0.000 115.736 115.700 0.060 0.000 2.498 119 S HA 0.000 4.459 4.470 -0.018 0.000 0.327 119 S CA 0.000 58.236 58.200 0.061 0.000 1.107 119 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517