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_A 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 0.000 176.886 176.870 0.026 0.000 1.165 6 L CA 0.000 54.847 54.840 0.013 0.000 0.813 6 L CB 0.000 42.062 42.059 0.004 0.000 0.961 7 S N 2.905 118.615 115.700 0.017 0.000 2.531 7 S HA 0.298 4.767 4.470 -0.000 0.000 0.279 7 S C -1.357 173.230 174.600 -0.021 0.000 1.305 7 S CA -0.866 57.318 58.200 -0.028 0.000 1.058 7 S CB 0.856 64.022 63.200 -0.057 0.000 0.899 7 S HN 0.513 nan 8.310 nan 0.000 0.493 8 P HA 0.093 nan 4.420 nan 0.000 0.242 8 P C -0.187 176.728 177.300 -0.642 0.000 1.197 8 P CA 0.243 63.208 63.100 -0.226 0.000 0.765 8 P CB 0.006 31.567 31.700 -0.232 0.000 0.936 9 L N 0.341 121.225 121.223 -0.566 0.000 2.356 9 L HA 0.483 4.823 4.340 -0.000 0.000 0.277 9 L C -0.290 176.439 176.870 -0.235 0.000 0.996 9 L CA -0.530 54.006 54.840 -0.507 0.000 0.822 9 L CB 1.949 43.700 42.059 -0.513 0.000 1.256 9 L HN -0.152 nan 8.230 nan 0.000 0.413 10 S N 2.186 117.805 115.700 -0.134 0.000 2.632 10 S HA 0.916 5.386 4.470 -0.000 0.000 0.289 10 S C -0.478 174.132 174.600 0.018 0.000 1.115 10 S CA -0.503 57.753 58.200 0.094 0.000 0.889 10 S CB 2.053 65.492 63.200 0.398 0.000 1.116 10 S HN 0.726 nan 8.310 nan 0.000 0.486 11 T N -0.688 113.888 114.554 0.037 0.000 2.778 11 T HA 0.587 4.937 4.350 -0.000 0.000 0.293 11 T C -2.093 172.680 174.700 0.121 0.000 1.144 11 T CA -0.507 61.534 62.100 -0.099 0.000 1.010 11 T CB 1.438 70.319 68.868 0.021 0.000 1.325 11 T HN 0.920 nan 8.240 nan 0.000 0.515 12 H N 0.286 119.321 119.070 -0.058 0.000 3.154 12 H HA 0.528 5.084 4.556 -0.000 0.000 0.330 12 H C -1.958 173.356 175.328 -0.023 0.000 1.033 12 H CA -0.664 55.415 56.048 0.050 0.000 1.393 12 H CB 1.195 31.077 29.762 0.200 0.000 1.951 12 H HN 0.425 nan 8.280 nan 0.000 0.466 13 V N 6.911 126.880 119.914 0.092 0.000 2.398 13 V HA 0.331 4.450 4.120 -0.000 0.000 0.286 13 V C -0.169 175.809 176.094 -0.192 0.000 1.026 13 V CA -0.519 61.714 62.300 -0.111 0.000 0.868 13 V CB 1.386 33.147 31.823 -0.104 0.000 0.982 13 V HN 0.479 nan 8.190 nan 0.000 0.443 14 L N 4.413 125.489 121.223 -0.244 0.000 2.349 14 L HA 0.513 4.853 4.340 -0.000 0.000 0.278 14 L C 0.162 176.973 176.870 -0.097 0.000 0.996 14 L CA -0.401 54.325 54.840 -0.190 0.000 0.825 14 L CB 1.687 43.614 42.059 -0.220 0.000 1.243 14 L HN 0.513 nan 8.230 nan 0.000 0.412 15 N N 4.228 122.903 118.700 -0.042 0.000 2.482 15 N HA 0.137 4.877 4.740 -0.000 0.000 0.242 15 N C 0.756 176.336 175.510 0.118 0.000 1.100 15 N CA -0.188 52.900 53.050 0.063 0.000 0.946 15 N CB 0.821 39.353 38.487 0.075 0.000 1.227 15 N HN 0.718 nan 8.380 nan 0.000 0.508 16 I N 0.714 121.368 120.570 0.141 0.000 3.428 16 I HA 0.146 4.316 4.170 -0.000 0.000 0.286 16 I C 1.479 177.688 176.117 0.154 0.000 1.287 16 I CA 0.182 61.553 61.300 0.119 0.000 1.396 16 I CB 0.067 38.121 38.000 0.091 0.000 1.062 16 I HN 0.272 nan 8.210 nan 0.000 0.471 17 A N 1.326 124.288 122.820 0.237 0.000 1.968 17 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 17 A C 2.206 179.908 177.584 0.196 0.000 1.169 17 A CA 1.274 53.451 52.037 0.232 0.000 0.638 17 A CB -0.311 18.885 19.000 0.327 0.000 0.812 17 A HN 0.635 nan 8.150 nan 0.000 0.446 18 Q N -2.052 117.871 119.800 0.204 0.000 2.246 18 Q HA 0.310 4.650 4.340 -0.000 0.000 0.222 18 Q C 0.795 176.856 176.000 0.101 0.000 0.851 18 Q CA 0.252 56.143 55.803 0.147 0.000 0.945 18 Q CB 0.696 29.526 28.738 0.155 0.000 1.122 18 Q HN 0.778 nan 8.270 nan 0.000 0.508 19 G N 1.689 110.545 108.800 0.094 0.000 2.246 19 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.273 19 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.273 19 G C 0.070 175.005 174.900 0.058 0.000 1.055 19 G CA 0.509 45.649 45.100 0.067 0.000 0.851 19 G HN 0.388 nan 8.290 nan 0.000 0.500 20 V N -4.096 115.855 119.914 0.061 0.000 3.040 20 V HA 0.953 5.072 4.120 -0.000 0.000 0.312 20 V C -2.371 173.751 176.094 0.047 0.000 1.115 20 V CA -2.975 59.358 62.300 0.056 0.000 0.998 20 V CB 2.184 34.041 31.823 0.056 0.000 1.042 20 V HN 0.030 nan 8.190 nan 0.000 0.433 21 P HA 0.278 nan 4.420 nan 0.000 0.269 21 P C 0.272 177.591 177.300 0.032 0.000 1.215 21 P CA 0.415 63.551 63.100 0.059 0.000 0.780 21 P CB 0.449 32.219 31.700 0.116 0.000 0.898 22 G N 1.594 110.368 108.800 -0.043 0.000 2.741 22 G HA2 0.441 4.401 3.960 -0.000 0.000 0.301 22 G HA3 0.441 4.401 3.960 -0.000 0.000 0.301 22 G C 0.042 174.913 174.900 -0.048 0.000 0.834 22 G CA -0.138 44.855 45.100 -0.178 0.000 1.683 22 G HN 0.631 nan 8.290 nan 0.000 0.506 23 A N 2.714 125.605 122.820 0.118 0.000 2.316 23 A HA 0.621 4.941 4.320 -0.000 0.000 0.284 23 A C 1.107 178.778 177.584 0.145 0.000 1.115 23 A CA -0.401 51.697 52.037 0.101 0.000 0.812 23 A CB 0.192 19.238 19.000 0.077 0.000 1.064 23 A HN 0.953 nan 8.150 nan 0.000 0.489 24 N N -0.669 118.080 118.700 0.082 0.000 2.776 24 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 24 N C -0.238 175.341 175.510 0.114 0.000 1.111 24 N CA 0.762 53.857 53.050 0.076 0.000 0.711 24 N CB -0.872 37.650 38.487 0.057 0.000 1.065 24 N HN 0.824 nan 8.380 nan 0.000 0.556 25 M N 1.305 120.956 119.600 0.086 0.000 2.209 25 M HA 0.199 4.679 4.480 -0.000 0.000 0.355 25 M C -0.100 176.212 176.300 0.019 0.000 1.171 25 M CA -0.108 55.234 55.300 0.068 0.000 1.069 25 M CB 1.123 33.680 32.600 -0.071 0.000 1.622 25 M HN -0.021 nan 8.290 nan 0.000 0.459 26 T N 6.290 120.856 114.554 0.020 0.000 2.870 26 T HA 0.434 4.784 4.350 -0.000 0.000 0.300 26 T C -0.226 174.425 174.700 -0.082 0.000 0.989 26 T CA 0.104 62.188 62.100 -0.026 0.000 1.139 26 T CB -0.031 68.828 68.868 -0.016 0.000 0.920 26 T HN 0.523 nan 8.240 nan 0.000 0.537 27 I N 3.130 123.610 120.570 -0.151 0.000 2.498 27 I HA 0.473 4.642 4.170 -0.000 0.000 0.290 27 I C -0.713 175.254 176.117 -0.250 0.000 1.032 27 I CA -1.106 60.017 61.300 -0.295 0.000 1.073 27 I CB 2.195 39.954 38.000 -0.402 0.000 1.251 27 I HN 0.255 nan 8.210 nan 0.000 0.426 28 V N 6.197 125.951 119.914 -0.267 0.000 2.487 28 V HA 0.407 4.527 4.120 -0.000 0.000 0.298 28 V C -0.533 175.370 176.094 -0.318 0.000 1.028 28 V CA -0.701 61.431 62.300 -0.281 0.000 0.860 28 V CB 2.146 33.809 31.823 -0.267 0.000 0.991 28 V HN 0.428 nan 8.190 nan 0.000 0.427 29 L N 5.200 126.231 121.223 -0.320 0.000 2.282 29 L HA 0.712 5.052 4.340 -0.000 0.000 0.288 29 L C -0.533 176.184 176.870 -0.254 0.000 1.033 29 L CA 0.340 55.086 54.840 -0.158 0.000 0.807 29 L CB 0.868 42.898 42.059 -0.047 0.000 1.209 29 L HN 0.737 nan 8.230 nan 0.000 0.423 30 H N 3.383 122.461 119.070 0.013 0.000 2.731 30 H HA 0.731 5.286 4.556 -0.001 0.000 0.368 30 H C -0.798 174.634 175.328 0.174 0.000 1.168 30 H CA -0.861 55.240 56.048 0.089 0.000 1.181 30 H CB 1.411 31.208 29.762 0.058 0.000 1.743 30 H HN 0.527 nan 8.280 nan 0.000 0.547 31 R N 1.437 122.088 120.500 0.252 0.000 2.686 31 R HA 0.378 4.718 4.340 -0.000 0.000 0.286 31 R C -1.337 174.885 176.300 -0.130 0.000 0.969 31 R CA -1.181 54.871 56.100 -0.081 0.000 0.898 31 R CB 1.714 31.758 30.300 -0.426 0.000 1.183 31 R HN 0.521 nan 8.270 nan 0.000 0.456 32 L N 3.178 124.064 121.223 -0.562 0.000 2.416 32 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 32 L C -0.186 176.383 176.870 -0.501 0.000 1.161 32 L CA 0.487 54.770 54.840 -0.929 0.000 0.845 32 L CB 0.809 42.144 42.059 -1.206 0.000 1.119 32 L HN 0.552 nan 8.230 nan 0.000 0.464 33 D N 6.876 127.034 120.400 -0.402 0.000 2.339 33 D HA 0.147 4.787 4.640 -0.000 0.000 0.241 33 D C -1.873 174.274 176.300 -0.254 0.000 1.183 33 D CA -1.491 52.355 54.000 -0.255 0.000 0.859 33 D CB 1.698 42.391 40.800 -0.178 0.000 1.067 33 D HN 0.429 nan 8.370 nan 0.000 0.484 34 P HA -0.072 nan 4.420 nan 0.000 0.233 34 P C 1.450 178.667 177.300 -0.138 0.000 1.167 34 P CA 0.146 63.135 63.100 -0.185 0.000 0.770 34 P CB 0.735 32.342 31.700 -0.154 0.000 0.837 35 V N 0.600 120.441 119.914 -0.120 0.000 2.300 35 V HA -0.109 4.011 4.120 -0.000 0.000 0.241 35 V C 2.320 178.358 176.094 -0.093 0.000 1.034 35 V CA 1.972 64.217 62.300 -0.092 0.000 1.021 35 V CB -0.910 30.869 31.823 -0.074 0.000 0.662 35 V HN 0.292 nan 8.190 nan 0.000 0.458 36 S N 1.051 116.690 115.700 -0.102 0.000 2.229 36 S HA 0.040 4.510 4.470 -0.000 0.000 0.221 36 S C 0.838 175.354 174.600 -0.141 0.000 1.316 36 S CA 0.565 58.703 58.200 -0.102 0.000 1.002 36 S CB 0.373 63.518 63.200 -0.092 0.000 0.854 36 S HN 0.736 nan 8.310 nan 0.000 0.451 37 S N -1.165 114.437 115.700 -0.164 0.000 3.041 37 S HA 0.573 5.042 4.470 -0.000 0.000 0.244 37 S C -0.155 174.271 174.600 -0.291 0.000 0.837 37 S CA -0.226 57.830 58.200 -0.240 0.000 1.206 37 S CB -0.559 62.540 63.200 -0.170 0.000 1.218 37 S HN 1.054 nan 8.310 nan 0.000 0.591 38 A N 1.046 123.733 122.820 -0.222 0.000 2.354 38 A HA 0.652 4.972 4.320 -0.000 0.000 0.269 38 A C -0.548 176.902 177.584 -0.223 0.000 1.109 38 A CA -0.432 51.518 52.037 -0.146 0.000 0.800 38 A CB 0.142 19.105 19.000 -0.061 0.000 1.045 38 A HN 0.604 nan 8.150 nan 0.000 0.489 39 W N 1.737 123.001 121.300 -0.060 0.000 2.351 39 W HA 0.382 5.042 4.660 -0.000 0.000 0.311 39 W C -0.016 176.501 176.519 -0.003 0.000 1.168 39 W CA -0.184 57.128 57.345 -0.055 0.000 1.200 39 W CB 1.020 30.417 29.460 -0.104 0.000 1.221 39 W HN 0.584 nan 8.180 nan 0.000 0.519 40 N N 3.735 122.581 118.700 0.245 0.000 2.321 40 N HA 0.410 5.150 4.740 -0.000 0.000 0.299 40 N C -0.681 174.930 175.510 0.169 0.000 1.048 40 N CA -0.740 52.406 53.050 0.159 0.000 0.836 40 N CB 1.943 40.462 38.487 0.054 0.000 1.269 40 N HN 0.238 nan 8.380 nan 0.000 0.486 41 I N 2.357 122.980 120.570 0.088 0.000 2.618 41 I HA -0.103 4.067 4.170 -0.000 0.000 0.284 41 I C 1.026 177.104 176.117 -0.064 0.000 1.146 41 I CA -0.125 61.121 61.300 -0.091 0.000 1.425 41 I CB 0.664 38.583 38.000 -0.134 0.000 1.383 41 I HN 0.347 nan 8.210 nan 0.000 0.562 42 L N 4.435 125.605 121.223 -0.088 0.000 2.349 42 L HA 0.200 4.539 4.340 -0.000 0.000 0.200 42 L C 0.903 177.741 176.870 -0.053 0.000 1.064 42 L CA 1.297 56.121 54.840 -0.027 0.000 0.821 42 L CB -0.175 41.911 42.059 0.044 0.000 1.027 42 L HN 0.627 nan 8.230 nan 0.000 0.476 43 T N -0.895 113.600 114.554 -0.100 0.000 2.956 43 T HA 0.541 4.891 4.350 -0.000 0.000 0.312 43 T C -1.001 173.614 174.700 -0.142 0.000 1.151 43 T CA -0.457 61.586 62.100 -0.095 0.000 1.024 43 T CB 1.213 70.039 68.868 -0.069 0.000 1.140 43 T HN 0.156 nan 8.240 nan 0.000 0.473 44 T N 1.260 115.744 114.554 -0.116 0.000 2.792 44 T HA 0.810 5.160 4.350 -0.000 0.000 0.280 44 T C 0.227 174.871 174.700 -0.093 0.000 0.990 44 T CA -0.709 61.318 62.100 -0.121 0.000 0.960 44 T CB 1.517 70.323 68.868 -0.103 0.000 0.939 44 T HN 0.836 nan 8.240 nan 0.000 0.439 45 G N 1.595 110.334 108.800 -0.101 0.000 2.730 45 G HA2 0.767 4.727 3.960 -0.000 0.000 0.289 45 G HA3 0.767 4.727 3.960 -0.000 0.000 0.289 45 G C -1.439 173.420 174.900 -0.068 0.000 1.341 45 G CA -1.120 43.934 45.100 -0.078 0.000 0.932 45 G HN 0.852 nan 8.290 nan 0.000 0.481 46 I N 0.814 121.357 120.570 -0.045 0.000 2.582 46 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 46 I C 0.535 176.641 176.117 -0.017 0.000 1.066 46 I CA -0.844 60.439 61.300 -0.028 0.000 1.053 46 I CB 2.598 40.589 38.000 -0.014 0.000 1.241 46 I HN 0.645 nan 8.210 nan 0.000 0.421 47 T N 1.492 116.042 114.554 -0.007 0.000 2.926 47 T HA 0.187 4.537 4.350 -0.000 0.000 0.307 47 T C 0.092 174.801 174.700 0.015 0.000 1.059 47 T CA -0.766 61.338 62.100 0.007 0.000 1.122 47 T CB 0.540 69.420 68.868 0.019 0.000 0.972 47 T HN 0.659 nan 8.240 nan 0.000 0.545 48 N N 1.253 119.962 118.700 0.014 0.000 2.431 48 N HA 0.186 4.926 4.740 -0.000 0.000 0.289 48 N C 0.417 175.941 175.510 0.024 0.000 1.277 48 N CA -0.655 52.403 53.050 0.012 0.000 0.972 48 N CB -0.218 38.269 38.487 0.001 0.000 1.143 48 N HN 0.519 nan 8.380 nan 0.000 0.578 49 D N -1.517 118.894 120.400 0.019 0.000 2.182 49 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 49 D C 0.347 176.671 176.300 0.039 0.000 0.986 49 D CA 1.258 55.274 54.000 0.027 0.000 0.847 49 D CB -0.221 40.590 40.800 0.018 0.000 0.942 49 D HN 0.657 nan 8.370 nan 0.000 0.467 50 D N -1.488 118.930 120.400 0.031 0.000 2.328 50 D HA 0.147 4.787 4.640 -0.000 0.000 0.221 50 D C 1.192 177.554 176.300 0.103 0.000 1.072 50 D CA 0.596 54.622 54.000 0.044 0.000 0.850 50 D CB -0.087 40.703 40.800 -0.018 0.000 0.922 50 D HN 0.181 nan 8.370 nan 0.000 0.516 51 G N 0.791 109.653 108.800 0.102 0.000 2.148 51 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.254 51 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.254 51 G C 0.464 175.469 174.900 0.174 0.000 0.981 51 G CA 0.206 45.401 45.100 0.159 0.000 0.670 51 G HN 0.388 nan 8.290 nan 0.000 0.528 52 R N -1.442 119.095 120.500 0.061 0.000 2.691 52 R HA 0.732 5.072 4.340 -0.000 0.000 0.259 52 R C -0.427 175.884 176.300 0.018 0.000 1.048 52 R CA -0.170 55.947 56.100 0.028 0.000 1.086 52 R CB 1.678 31.943 30.300 -0.059 0.000 1.166 52 R HN 0.373 nan 8.270 nan 0.000 0.526 53 C N 2.824 122.131 119.300 0.012 0.000 3.418 53 C HA 0.359 4.818 4.460 -0.000 0.000 0.238 53 C C -2.455 172.526 174.990 -0.015 0.000 1.205 53 C CA -1.884 57.128 59.018 -0.011 0.000 1.376 53 C CB -0.154 27.566 27.740 -0.032 0.000 1.826 53 C HN 0.595 nan 8.230 nan 0.000 0.513 54 P HA 0.317 nan 4.420 nan 0.000 0.269 54 P C 0.818 178.104 177.300 -0.022 0.000 1.217 54 P CA 1.457 64.549 63.100 -0.013 0.000 0.783 54 P CB 0.465 32.156 31.700 -0.014 0.000 0.898 55 G N 0.597 109.383 108.800 -0.023 0.000 2.160 55 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 55 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 55 G C 0.709 175.584 174.900 -0.041 0.000 1.022 55 G CA 0.257 45.340 45.100 -0.028 0.000 0.741 55 G HN 0.477 nan 8.290 nan 0.000 0.508 56 L N -1.218 119.971 121.223 -0.056 0.000 2.083 56 L HA 0.333 4.672 4.340 -0.000 0.000 0.209 56 L C 1.562 178.394 176.870 -0.063 0.000 1.083 56 L CA 1.448 56.245 54.840 -0.071 0.000 0.752 56 L CB 0.021 42.025 42.059 -0.091 0.000 0.899 56 L HN 0.541 nan 8.230 nan 0.000 0.433 57 I N -1.701 118.821 120.570 -0.079 0.000 2.918 57 I HA 0.159 4.328 4.170 -0.000 0.000 0.301 57 I C -0.286 175.810 176.117 -0.034 0.000 1.312 57 I CA -0.643 60.628 61.300 -0.049 0.000 1.007 57 I CB 2.459 40.413 38.000 -0.076 0.000 1.281 57 I HN -0.087 nan 8.210 nan 0.000 0.440 58 T N 1.503 116.069 114.554 0.021 0.000 2.899 58 T HA 0.289 4.639 4.350 -0.000 0.000 0.284 58 T C 0.806 175.558 174.700 0.087 0.000 1.004 58 T CA -0.493 61.630 62.100 0.039 0.000 1.043 58 T CB 1.773 70.668 68.868 0.046 0.000 1.013 58 T HN 0.654 nan 8.240 nan 0.000 0.518 59 K N 0.902 121.356 120.400 0.091 0.000 2.032 59 K HA -0.139 4.180 4.320 -0.000 0.000 0.209 59 K C 2.137 178.835 176.600 0.164 0.000 1.048 59 K CA 1.823 58.200 56.287 0.151 0.000 0.927 59 K CB -0.544 32.024 32.500 0.113 0.000 0.712 59 K HN 0.799 nan 8.250 nan 0.000 0.441 60 E N -0.369 119.897 120.200 0.110 0.000 2.118 60 E HA -0.191 4.158 4.350 -0.000 0.000 0.195 60 E C 1.450 178.116 176.600 0.111 0.000 0.992 60 E CA 1.226 57.682 56.400 0.093 0.000 0.804 60 E CB -0.173 29.565 29.700 0.063 0.000 0.741 60 E HN 0.299 nan 8.360 nan 0.000 0.458 61 N N -0.126 118.654 118.700 0.134 0.000 2.412 61 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 61 N C -0.449 175.218 175.510 0.262 0.000 1.101 61 N CA 0.009 53.152 53.050 0.155 0.000 0.881 61 N CB 0.050 38.614 38.487 0.129 0.000 0.969 61 N HN -0.046 nan 8.380 nan 0.000 0.459 62 F N 3.039 123.034 119.950 0.076 0.000 2.515 62 F HA 0.304 4.831 4.527 -0.001 0.000 0.353 62 F C 0.060 175.922 175.800 0.102 0.000 1.213 62 F CA -1.580 56.467 58.000 0.078 0.000 1.194 62 F CB -0.693 38.318 39.000 0.018 0.000 1.488 62 F HN -0.048 nan 8.300 nan 0.000 0.619 63 I N 1.780 122.373 120.570 0.039 0.000 2.750 63 I HA 0.798 4.968 4.170 -0.000 0.000 0.308 63 I C 0.210 176.266 176.117 -0.102 0.000 1.016 63 I CA -1.420 59.834 61.300 -0.076 0.000 1.098 63 I CB 1.403 39.405 38.000 0.003 0.000 1.279 63 I HN 0.433 nan 8.210 nan 0.000 0.454 64 A N 3.188 125.928 122.820 -0.133 0.000 2.587 64 A HA 0.522 4.841 4.320 -0.000 0.000 0.235 64 A C 0.584 178.151 177.584 -0.029 0.000 1.044 64 A CA 0.977 52.966 52.037 -0.081 0.000 0.754 64 A CB -1.052 17.907 19.000 -0.069 0.000 0.968 64 A HN 1.500 nan 8.150 nan 0.000 0.509 65 G N -0.264 108.543 108.800 0.012 0.000 2.323 65 G HA2 0.472 4.432 3.960 -0.000 0.000 0.291 65 G HA3 0.472 4.432 3.960 -0.000 0.000 0.291 65 G C -1.367 173.476 174.900 -0.095 0.000 1.278 65 G CA -0.096 44.935 45.100 -0.114 0.000 0.860 65 G HN 1.242 nan 8.290 nan 0.000 0.504 66 V N 0.688 120.450 119.914 -0.252 0.000 2.398 66 V HA 0.648 4.768 4.120 -0.000 0.000 0.286 66 V C -0.883 175.055 176.094 -0.260 0.000 1.026 66 V CA -0.431 61.773 62.300 -0.161 0.000 0.868 66 V CB 0.806 32.545 31.823 -0.139 0.000 0.982 66 V HN 0.589 nan 8.190 nan 0.000 0.443 67 Y N 2.929 123.079 120.300 -0.250 0.000 2.509 67 Y HA 0.656 5.206 4.550 -0.000 0.000 0.341 67 Y C 0.145 175.771 175.900 -0.456 0.000 1.038 67 Y CA -0.796 57.101 58.100 -0.338 0.000 1.089 67 Y CB 2.110 40.141 38.460 -0.716 0.000 1.241 67 Y HN 0.493 nan 8.280 nan 0.000 0.468 68 K N 2.809 123.141 120.400 -0.113 0.000 2.507 68 K HA 0.570 4.890 4.320 -0.000 0.000 0.251 68 K C -1.738 174.869 176.600 0.011 0.000 0.943 68 K CA -0.536 55.595 56.287 -0.260 0.000 0.794 68 K CB 1.127 33.086 32.500 -0.901 0.000 1.188 68 K HN 0.736 nan 8.250 nan 0.000 0.428 69 M N 4.051 123.722 119.600 0.119 0.000 2.149 69 M HA 0.363 4.843 4.480 -0.000 0.000 0.342 69 M C -0.377 175.879 176.300 -0.073 0.000 1.068 69 M CA -0.660 54.647 55.300 0.010 0.000 0.991 69 M CB 1.733 34.344 32.600 0.018 0.000 1.596 69 M HN 0.440 nan 8.290 nan 0.000 0.439 70 R N 3.259 123.668 120.500 -0.152 0.000 2.255 70 R HA 0.548 4.888 4.340 -0.000 0.000 0.326 70 R C -1.804 174.354 176.300 -0.236 0.000 0.986 70 R CA -0.272 55.788 56.100 -0.067 0.000 0.847 70 R CB 0.860 31.164 30.300 0.007 0.000 1.111 70 R HN 0.522 nan 8.270 nan 0.000 0.452 71 F N 2.718 122.655 119.950 -0.022 0.000 2.411 71 F HA 0.256 4.783 4.527 -0.000 0.000 0.352 71 F C 0.468 176.271 175.800 0.005 0.000 1.123 71 F CA -0.746 57.225 58.000 -0.049 0.000 1.044 71 F CB 1.764 40.689 39.000 -0.125 0.000 1.135 71 F HN 0.325 nan 8.300 nan 0.000 0.461 72 E N 2.556 122.845 120.200 0.149 0.000 1.892 72 E HA 0.045 4.395 4.350 -0.000 0.000 0.271 72 E C 1.157 177.874 176.600 0.194 0.000 1.146 72 E CA 0.064 56.557 56.400 0.155 0.000 1.096 72 E CB 0.352 30.105 29.700 0.089 0.000 1.155 72 E HN 0.754 nan 8.360 nan 0.000 0.458 73 T N -1.946 112.743 114.554 0.224 0.000 2.857 73 T HA -0.081 4.268 4.350 -0.000 0.000 0.266 73 T C 1.906 176.832 174.700 0.377 0.000 1.048 73 T CA 0.867 63.128 62.100 0.269 0.000 1.139 73 T CB -0.056 68.953 68.868 0.236 0.000 0.874 73 T HN 0.344 nan 8.240 nan 0.000 0.455 74 G N 1.930 110.903 108.800 0.288 0.000 2.421 74 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 74 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 74 G C 1.696 176.732 174.900 0.226 0.000 1.171 74 G CA 0.657 45.906 45.100 0.248 0.000 0.775 74 G HN 0.526 nan 8.290 nan 0.000 0.543 75 K N -0.686 119.826 120.400 0.185 0.000 2.057 75 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 75 K C 2.199 178.878 176.600 0.131 0.000 1.049 75 K CA 1.285 57.652 56.287 0.133 0.000 0.931 75 K CB -0.374 32.188 32.500 0.103 0.000 0.714 75 K HN 0.419 nan 8.250 nan 0.000 0.440 76 Y N 0.090 120.405 120.300 0.025 0.000 2.097 76 Y HA -0.280 4.270 4.550 -0.001 0.000 0.282 76 Y C 1.804 177.640 175.900 -0.106 0.000 1.152 76 Y CA 1.605 59.652 58.100 -0.089 0.000 1.136 76 Y CB -0.442 37.904 38.460 -0.190 0.000 0.975 76 Y HN 0.097 nan 8.280 nan 0.000 0.498 77 W N 0.654 121.970 121.300 0.026 0.000 2.418 77 W HA -0.095 4.565 4.660 -0.001 0.000 0.292 77 W C 2.350 178.808 176.519 -0.101 0.000 1.213 77 W CA 1.391 58.681 57.345 -0.091 0.000 1.283 77 W CB -0.555 28.931 29.460 0.042 0.000 1.119 77 W HN 0.192 nan 8.180 nan 0.000 0.542 78 D N 0.104 120.609 120.400 0.176 0.000 2.133 78 D HA -0.231 4.408 4.640 -0.000 0.000 0.195 78 D C 2.141 178.456 176.300 0.025 0.000 0.997 78 D CA 2.057 56.113 54.000 0.093 0.000 0.840 78 D CB -0.255 40.593 40.800 0.080 0.000 0.947 78 D HN 0.016 nan 8.370 nan 0.000 0.452 79 A N -0.363 122.435 122.820 -0.037 0.000 2.067 79 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 79 A C 2.016 179.532 177.584 -0.114 0.000 1.158 79 A CA 0.634 52.624 52.037 -0.079 0.000 0.661 79 A CB -0.427 18.508 19.000 -0.109 0.000 0.801 79 A HN 0.398 nan 8.150 nan 0.000 0.452 80 L N -1.284 119.850 121.223 -0.148 0.000 2.628 80 L HA 0.253 4.592 4.340 -0.000 0.000 0.229 80 L C 1.427 178.311 176.870 0.023 0.000 1.137 80 L CA 0.432 55.211 54.840 -0.103 0.000 0.909 80 L CB -0.121 41.824 42.059 -0.191 0.000 1.137 80 L HN 0.523 nan 8.230 nan 0.000 0.470 81 G N 0.526 109.349 108.800 0.038 0.000 2.149 81 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.235 81 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.235 81 G C -0.054 174.895 174.900 0.081 0.000 1.018 81 G CA -0.051 45.081 45.100 0.052 0.000 0.728 81 G HN 0.471 nan 8.290 nan 0.000 0.508 82 E N -0.923 119.355 120.200 0.131 0.000 2.416 82 E HA 0.585 4.935 4.350 -0.000 0.000 0.273 82 E C -0.512 176.137 176.600 0.082 0.000 0.935 82 E CA -0.618 55.845 56.400 0.106 0.000 0.784 82 E CB 1.852 31.632 29.700 0.132 0.000 1.301 82 E HN 0.100 nan 8.360 nan 0.000 0.454 83 T N -0.366 114.170 114.554 -0.030 0.000 2.918 83 T HA 0.331 4.681 4.350 -0.000 0.000 0.283 83 T C -0.757 173.786 174.700 -0.262 0.000 1.001 83 T CA -0.341 61.720 62.100 -0.064 0.000 1.041 83 T CB 0.774 69.612 68.868 -0.049 0.000 1.028 83 T HN 0.512 nan 8.240 nan 0.000 0.511 84 C N 4.641 123.823 119.300 -0.197 0.000 2.493 84 C HA 0.590 5.050 4.460 -0.000 0.000 0.326 84 C C 1.430 176.238 174.990 -0.304 0.000 1.200 84 C CA -0.957 57.851 59.018 -0.351 0.000 1.739 84 C CB -0.017 27.726 27.740 0.005 0.000 2.300 84 C HN 1.031 nan 8.230 nan 0.000 0.500 85 F N 2.881 122.392 119.950 -0.730 0.000 2.234 85 F HA 0.183 4.710 4.527 -0.000 0.000 0.299 85 F C 0.154 175.592 175.800 -0.603 0.000 1.087 85 F CA 0.993 58.588 58.000 -0.675 0.000 1.340 85 F CB -0.222 38.268 39.000 -0.851 0.000 1.031 85 F HN 0.672 nan 8.300 nan 0.000 0.500 86 Y N 1.788 122.021 120.300 -0.112 0.000 2.385 86 Y HA 0.317 4.866 4.550 -0.001 0.000 0.341 86 Y C -1.390 174.436 175.900 -0.124 0.000 0.965 86 Y CA -3.244 54.748 58.100 -0.181 0.000 1.180 86 Y CB 0.100 38.533 38.460 -0.046 0.000 1.139 86 Y HN -0.126 nan 8.280 nan 0.000 0.502 87 P HA -0.138 nan 4.420 nan 0.000 0.219 87 P C -0.710 176.702 177.300 0.188 0.000 1.150 87 P CA 1.638 64.762 63.100 0.040 0.000 0.814 87 P CB 0.288 32.003 31.700 0.025 0.000 0.787 88 Y N -4.442 115.900 120.300 0.071 0.000 2.725 88 Y HA 0.669 5.218 4.550 -0.000 0.000 0.333 88 Y C -1.537 174.359 175.900 -0.006 0.000 1.242 88 Y CA -1.712 56.416 58.100 0.047 0.000 1.059 88 Y CB 0.575 39.050 38.460 0.025 0.000 1.306 88 Y HN -0.394 nan 8.280 nan 0.000 0.454 89 V N 1.478 121.472 119.914 0.133 0.000 2.623 89 V HA 0.390 4.510 4.120 -0.000 0.000 0.304 89 V C -1.023 175.156 176.094 0.142 0.000 1.054 89 V CA -0.827 61.404 62.300 -0.116 0.000 0.882 89 V CB 1.687 33.160 31.823 -0.582 0.000 1.002 89 V HN 0.795 nan 8.190 nan 0.000 0.424 90 E N 5.080 125.347 120.200 0.112 0.000 2.158 90 E HA 0.598 4.947 4.350 -0.000 0.000 0.271 90 E C -1.176 175.486 176.600 0.104 0.000 0.911 90 E CA -0.569 55.895 56.400 0.106 0.000 0.767 90 E CB 2.722 32.425 29.700 0.006 0.000 1.120 90 E HN 0.525 nan 8.360 nan 0.000 0.405 91 I N 3.128 123.811 120.570 0.188 0.000 2.362 91 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 91 I C -0.586 175.698 176.117 0.278 0.000 0.994 91 I CA -0.941 60.506 61.300 0.244 0.000 1.158 91 I CB 1.565 39.753 38.000 0.314 0.000 1.315 91 I HN 0.163 nan 8.210 nan 0.000 0.451 92 V N 7.507 127.556 119.914 0.223 0.000 2.459 92 V HA 0.544 4.664 4.120 -0.000 0.000 0.295 92 V C -0.539 175.731 176.094 0.292 0.000 1.029 92 V CA -0.529 61.858 62.300 0.145 0.000 0.874 92 V CB 1.361 33.248 31.823 0.105 0.000 0.985 92 V HN 0.579 nan 8.190 nan 0.000 0.438 93 F N 1.104 121.161 119.950 0.178 0.000 2.631 93 F HA 0.760 5.287 4.527 -0.000 0.000 0.308 93 F C -0.348 175.551 175.800 0.164 0.000 1.097 93 F CA -0.880 57.207 58.000 0.145 0.000 0.952 93 F CB 1.430 40.492 39.000 0.104 0.000 1.307 93 F HN 0.241 nan 8.300 nan 0.000 0.450 94 T N 4.347 119.069 114.554 0.280 0.000 2.799 94 T HA 0.572 4.922 4.350 -0.000 0.000 0.286 94 T C -0.435 174.369 174.700 0.173 0.000 0.973 94 T CA -0.349 61.853 62.100 0.169 0.000 1.035 94 T CB 0.833 69.772 68.868 0.119 0.000 0.932 94 T HN 0.407 nan 8.240 nan 0.000 0.469 95 I N 4.231 124.872 120.570 0.118 0.000 2.382 95 I HA 0.256 4.426 4.170 -0.000 0.000 0.286 95 I C 1.497 177.607 176.117 -0.012 0.000 1.002 95 I CA -0.476 60.812 61.300 -0.020 0.000 1.135 95 I CB 1.283 39.216 38.000 -0.111 0.000 1.288 95 I HN 0.808 nan 8.210 nan 0.000 0.448 96 T N 1.553 116.118 114.554 0.017 0.000 3.018 96 T HA 0.103 4.453 4.350 -0.000 0.000 0.246 96 T C 0.690 175.398 174.700 0.012 0.000 1.026 96 T CA 0.066 62.176 62.100 0.017 0.000 1.081 96 T CB 0.135 69.031 68.868 0.046 0.000 0.970 96 T HN 0.371 nan 8.240 nan 0.000 0.475 97 N N 1.346 120.091 118.700 0.075 0.000 2.511 97 N HA 0.284 5.024 4.740 -0.000 0.000 0.249 97 N C 0.061 175.647 175.510 0.128 0.000 0.971 97 N CA -0.200 52.909 53.050 0.099 0.000 0.938 97 N CB 1.599 40.173 38.487 0.145 0.000 1.131 97 N HN 0.090 nan 8.380 nan 0.000 0.505 98 T N 0.949 115.492 114.554 -0.018 0.000 3.188 98 T HA 0.048 4.398 4.350 -0.000 0.000 0.250 98 T C 0.830 175.617 174.700 0.144 0.000 1.077 98 T CA 0.587 62.620 62.100 -0.110 0.000 0.967 98 T CB -0.200 68.398 68.868 -0.450 0.000 1.006 98 T HN 0.540 nan 8.240 nan 0.000 0.552 99 S N -0.285 115.502 115.700 0.145 0.000 2.575 99 S HA 0.317 4.787 4.470 -0.000 0.000 0.215 99 S C 0.600 175.286 174.600 0.143 0.000 0.966 99 S CA -0.520 57.763 58.200 0.138 0.000 0.911 99 S CB 0.137 63.387 63.200 0.083 0.000 0.780 99 S HN 0.520 nan 8.310 nan 0.000 0.514 100 Q N 0.892 120.796 119.800 0.174 0.000 2.215 100 Q HA 0.326 4.666 4.340 -0.000 0.000 0.256 100 Q C -0.684 175.336 176.000 0.035 0.000 0.972 100 Q CA -0.725 55.087 55.803 0.015 0.000 0.889 100 Q CB 1.062 29.680 28.738 -0.200 0.000 1.281 100 Q HN 0.452 nan 8.270 nan 0.000 0.456 101 H N 1.082 120.065 119.070 -0.145 0.000 2.525 101 H HA 0.203 4.758 4.556 -0.000 0.000 0.339 101 H C -1.410 173.740 175.328 -0.297 0.000 1.109 101 H CA 0.071 56.061 56.048 -0.097 0.000 1.352 101 H CB 0.451 30.173 29.762 -0.067 0.000 1.461 101 H HN 0.532 nan 8.280 nan 0.000 0.533 102 Y N 3.466 123.454 120.300 -0.521 0.000 2.331 102 Y HA 0.177 4.727 4.550 -0.000 0.000 0.334 102 Y C 0.164 175.858 175.900 -0.342 0.000 0.960 102 Y CA -0.697 57.234 58.100 -0.281 0.000 1.130 102 Y CB 1.089 39.423 38.460 -0.211 0.000 1.164 102 Y HN 0.591 nan 8.280 nan 0.000 0.458 103 H N 3.563 122.596 119.070 -0.061 0.000 2.504 103 H HA 0.566 5.121 4.556 -0.001 0.000 0.322 103 H C -1.453 173.775 175.328 -0.167 0.000 1.055 103 H CA -0.595 55.432 56.048 -0.036 0.000 1.231 103 H CB 1.410 31.230 29.762 0.097 0.000 1.417 103 H HN 0.541 nan 8.280 nan 0.000 0.472 104 V N 9.049 128.646 119.914 -0.528 0.000 2.313 104 V HA 0.190 4.310 4.120 -0.000 0.000 0.262 104 V C -2.227 173.603 176.094 -0.440 0.000 1.011 104 V CA -1.250 60.764 62.300 -0.477 0.000 0.858 104 V CB 0.706 32.263 31.823 -0.444 0.000 1.104 104 V HN 0.693 nan 8.190 nan 0.000 0.456 105 P HA 0.437 nan 4.420 nan 0.000 0.278 105 P C -0.984 176.067 177.300 -0.415 0.000 1.266 105 P CA -0.606 62.209 63.100 -0.474 0.000 0.807 105 P CB 2.093 33.500 31.700 -0.489 0.000 1.094 106 L N 0.929 121.911 121.223 -0.402 0.000 2.439 106 L HA 0.405 4.745 4.340 -0.000 0.000 0.270 106 L C -1.501 175.195 176.870 -0.291 0.000 0.972 106 L CA -0.662 53.880 54.840 -0.497 0.000 0.836 106 L CB 1.192 42.647 42.059 -1.007 0.000 1.255 106 L HN 0.035 nan 8.230 nan 0.000 0.404 107 L N 5.885 127.015 121.223 -0.154 0.000 2.272 107 L HA 0.637 4.977 4.340 -0.000 0.000 0.289 107 L C -0.754 176.117 176.870 0.002 0.000 1.032 107 L CA -0.197 54.607 54.840 -0.061 0.000 0.810 107 L CB 1.368 43.433 42.059 0.011 0.000 1.205 107 L HN 0.542 nan 8.230 nan 0.000 0.422 108 L N 3.203 124.449 121.223 0.039 0.000 2.410 108 L HA 0.791 5.131 4.340 -0.000 0.000 0.270 108 L C 0.019 177.080 176.870 0.318 0.000 0.983 108 L CA 0.099 55.033 54.840 0.158 0.000 0.822 108 L CB 1.994 44.104 42.059 0.085 0.000 1.285 108 L HN 0.724 nan 8.230 nan 0.000 0.409 109 S N 3.833 119.741 115.700 0.346 0.000 2.801 109 S HA 0.599 5.069 4.470 -0.000 0.000 0.312 109 S C 0.864 175.544 174.600 0.134 0.000 1.112 109 S CA -0.759 57.651 58.200 0.350 0.000 0.943 109 S CB 1.307 64.635 63.200 0.214 0.000 1.269 109 S HN 0.647 nan 8.310 nan 0.000 0.558 110 R N -0.842 119.387 120.500 -0.452 0.000 2.237 110 R HA 0.126 4.466 4.340 -0.000 0.000 0.219 110 R C -0.136 175.675 176.300 -0.816 0.000 1.080 110 R CA 1.182 56.684 56.100 -0.996 0.000 0.995 110 R CB -0.351 29.199 30.300 -1.250 0.000 0.875 110 R HN 0.637 nan 8.270 nan 0.000 0.462 111 F N -0.513 119.438 119.950 0.003 0.000 2.815 111 F HA 0.196 4.722 4.527 -0.000 0.000 0.335 111 F C -0.176 175.767 175.800 0.237 0.000 1.179 111 F CA -0.504 57.522 58.000 0.042 0.000 1.204 111 F CB 0.968 39.880 39.000 -0.145 0.000 1.050 111 F HN -0.188 nan 8.300 nan 0.000 0.510 112 S N -0.197 115.808 115.700 0.508 0.000 2.565 112 S HA 0.720 5.190 4.470 -0.000 0.000 0.274 112 S C -1.437 173.331 174.600 0.278 0.000 1.144 112 S CA -0.754 57.654 58.200 0.347 0.000 0.849 112 S CB 1.847 65.158 63.200 0.185 0.000 1.103 112 S HN 0.291 nan 8.310 nan 0.000 0.455 113 Y N -0.926 119.348 120.300 -0.043 0.000 2.609 113 Y HA 0.881 5.431 4.550 -0.000 0.000 0.336 113 Y C -0.874 174.959 175.900 -0.112 0.000 1.129 113 Y CA -0.493 57.531 58.100 -0.126 0.000 1.040 113 Y CB 1.164 39.454 38.460 -0.283 0.000 1.310 113 Y HN 1.300 nan 8.280 nan 0.000 0.460 114 S N 0.692 116.467 115.700 0.126 0.000 2.556 114 S HA 0.829 5.299 4.470 -0.000 0.000 0.271 114 S C -1.228 173.407 174.600 0.058 0.000 1.135 114 S CA -0.456 57.780 58.200 0.060 0.000 0.858 114 S CB 2.001 65.228 63.200 0.046 0.000 1.114 114 S HN 1.158 nan 8.310 nan 0.000 0.468 115 T N 0.741 115.329 114.554 0.058 0.000 2.843 115 T HA 0.775 5.125 4.350 -0.000 0.000 0.302 115 T C -2.109 172.645 174.700 0.090 0.000 1.232 115 T CA -0.611 61.472 62.100 -0.027 0.000 1.009 115 T CB 1.234 70.046 68.868 -0.093 0.000 1.254 115 T HN 1.221 nan 8.240 nan 0.000 0.504 116 Y N 0.126 120.412 120.300 -0.023 0.000 2.638 116 Y HA 0.742 5.292 4.550 -0.000 0.000 0.335 116 Y C -0.752 175.144 175.900 -0.007 0.000 1.155 116 Y CA -1.466 56.634 58.100 -0.000 0.000 1.046 116 Y CB 0.982 39.451 38.460 0.015 0.000 1.303 116 Y HN 0.521 nan 8.280 nan 0.000 0.460 117 R N 1.934 122.536 120.500 0.171 0.000 2.216 117 R HA 0.565 4.905 4.340 -0.000 0.000 0.332 117 R C -0.383 176.088 176.300 0.286 0.000 1.056 117 R CA 0.317 56.484 56.100 0.111 0.000 0.901 117 R CB 0.415 30.792 30.300 0.128 0.000 1.039 117 R HN 1.104 nan 8.270 nan 0.000 0.456 118 G N 1.233 110.166 108.800 0.221 0.000 2.667 118 G HA2 0.364 4.324 3.960 -0.000 0.000 0.310 118 G HA3 0.364 4.324 3.960 -0.000 0.000 0.310 118 G C -1.000 174.020 174.900 0.200 0.000 1.259 118 G CA -0.404 44.894 45.100 0.329 0.000 1.019 118 G HN 0.572 nan 8.290 nan 0.000 0.496 119 S N 0.000 115.796 115.700 0.160 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.271 58.200 0.119 0.000 1.107 119 S CB 0.000 63.211 63.200 0.018 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517