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_D 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 0.000 176.880 176.870 0.017 0.000 1.165 6 L CA 0.000 54.843 54.840 0.005 0.000 0.813 6 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 7 S N 2.180 117.885 115.700 0.008 0.000 2.549 7 S HA 0.256 4.726 4.470 -0.000 0.000 0.283 7 S C -1.390 173.206 174.600 -0.007 0.000 1.320 7 S CA -0.774 57.405 58.200 -0.035 0.000 1.058 7 S CB 0.802 63.964 63.200 -0.064 0.000 0.882 7 S HN 0.509 nan 8.310 nan 0.000 0.498 8 P HA 0.083 nan 4.420 nan 0.000 0.229 8 P C -0.050 176.868 177.300 -0.635 0.000 1.160 8 P CA 0.223 63.211 63.100 -0.187 0.000 0.777 8 P CB 0.051 31.626 31.700 -0.208 0.000 0.814 9 L N 0.706 121.530 121.223 -0.665 0.000 2.313 9 L HA 0.453 4.793 4.340 -0.000 0.000 0.283 9 L C -0.063 176.664 176.870 -0.238 0.000 1.013 9 L CA -0.624 53.881 54.840 -0.558 0.000 0.816 9 L CB 1.428 43.138 42.059 -0.582 0.000 1.236 9 L HN -0.108 nan 8.230 nan 0.000 0.419 10 S N 2.402 118.028 115.700 -0.123 0.000 2.671 10 S HA 0.909 5.379 4.470 -0.000 0.000 0.299 10 S C -0.371 174.229 174.600 0.000 0.000 1.116 10 S CA -0.546 57.707 58.200 0.089 0.000 0.912 10 S CB 2.022 65.441 63.200 0.364 0.000 1.130 10 S HN 0.715 nan 8.310 nan 0.000 0.501 11 T N -0.728 113.839 114.554 0.021 0.000 2.778 11 T HA 0.587 4.937 4.350 -0.000 0.000 0.293 11 T C -2.127 172.639 174.700 0.110 0.000 1.144 11 T CA -0.501 61.538 62.100 -0.102 0.000 1.010 11 T CB 1.416 70.293 68.868 0.015 0.000 1.325 11 T HN 0.913 nan 8.240 nan 0.000 0.515 12 H N 0.233 119.268 119.070 -0.058 0.000 3.163 12 H HA 0.518 5.073 4.556 -0.001 0.000 0.322 12 H C -2.019 173.290 175.328 -0.031 0.000 1.047 12 H CA -0.645 55.428 56.048 0.041 0.000 1.418 12 H CB 1.141 31.016 29.762 0.189 0.000 2.016 12 H HN 0.421 nan 8.280 nan 0.000 0.454 13 V N 6.878 126.828 119.914 0.059 0.000 2.398 13 V HA 0.350 4.470 4.120 -0.000 0.000 0.286 13 V C -0.196 175.761 176.094 -0.230 0.000 1.026 13 V CA -0.545 61.667 62.300 -0.146 0.000 0.868 13 V CB 1.429 33.170 31.823 -0.136 0.000 0.982 13 V HN 0.470 nan 8.190 nan 0.000 0.443 14 L N 4.314 125.375 121.223 -0.271 0.000 2.333 14 L HA 0.525 4.865 4.340 -0.000 0.000 0.280 14 L C 0.153 176.956 176.870 -0.112 0.000 1.004 14 L CA -0.425 54.289 54.840 -0.209 0.000 0.820 14 L CB 1.741 43.662 42.059 -0.229 0.000 1.247 14 L HN 0.521 nan 8.230 nan 0.000 0.416 15 N N 4.214 122.881 118.700 -0.054 0.000 2.482 15 N HA 0.129 4.868 4.740 -0.000 0.000 0.242 15 N C 0.778 176.353 175.510 0.108 0.000 1.100 15 N CA -0.210 52.871 53.050 0.051 0.000 0.946 15 N CB 0.780 39.307 38.487 0.067 0.000 1.227 15 N HN 0.727 nan 8.380 nan 0.000 0.508 16 I N 0.699 121.346 120.570 0.129 0.000 3.428 16 I HA 0.116 4.286 4.170 -0.000 0.000 0.286 16 I C 1.470 177.675 176.117 0.146 0.000 1.287 16 I CA 0.289 61.655 61.300 0.111 0.000 1.396 16 I CB 0.057 38.110 38.000 0.089 0.000 1.062 16 I HN 0.270 nan 8.210 nan 0.000 0.471 17 A N 1.428 124.383 122.820 0.225 0.000 1.929 17 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 17 A C 2.236 179.931 177.584 0.184 0.000 1.176 17 A CA 1.360 53.532 52.037 0.225 0.000 0.628 17 A CB -0.340 18.860 19.000 0.334 0.000 0.816 17 A HN 0.657 nan 8.150 nan 0.000 0.444 18 Q N -2.025 117.887 119.800 0.187 0.000 2.281 18 Q HA 0.305 4.645 4.340 -0.000 0.000 0.215 18 Q C 0.809 176.865 176.000 0.093 0.000 0.867 18 Q CA 0.250 56.134 55.803 0.135 0.000 0.940 18 Q CB 0.623 29.444 28.738 0.140 0.000 1.111 18 Q HN 0.794 nan 8.270 nan 0.000 0.513 19 G N 1.859 110.711 108.800 0.087 0.000 2.246 19 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.273 19 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.273 19 G C 0.069 175.002 174.900 0.054 0.000 1.055 19 G CA 0.486 45.623 45.100 0.062 0.000 0.851 19 G HN 0.375 nan 8.290 nan 0.000 0.500 20 V N -4.141 115.806 119.914 0.055 0.000 3.040 20 V HA 0.949 5.069 4.120 -0.000 0.000 0.312 20 V C -2.382 173.735 176.094 0.039 0.000 1.115 20 V CA -3.000 59.330 62.300 0.050 0.000 0.998 20 V CB 2.160 34.014 31.823 0.052 0.000 1.042 20 V HN 0.034 nan 8.190 nan 0.000 0.433 21 P HA 0.280 nan 4.420 nan 0.000 0.269 21 P C 0.283 177.596 177.300 0.021 0.000 1.215 21 P CA 0.418 63.549 63.100 0.052 0.000 0.780 21 P CB 0.459 32.224 31.700 0.108 0.000 0.898 22 G N 1.693 110.459 108.800 -0.056 0.000 2.915 22 G HA2 0.435 4.395 3.960 -0.000 0.000 0.298 22 G HA3 0.435 4.395 3.960 -0.000 0.000 0.298 22 G C 0.107 174.976 174.900 -0.051 0.000 0.837 22 G CA -0.137 44.854 45.100 -0.182 0.000 1.752 22 G HN 0.635 nan 8.290 nan 0.000 0.526 23 A N 2.559 125.443 122.820 0.107 0.000 2.340 23 A HA 0.582 4.902 4.320 -0.000 0.000 0.268 23 A C 1.192 178.861 177.584 0.142 0.000 1.100 23 A CA -0.305 51.790 52.037 0.097 0.000 0.803 23 A CB 0.149 19.193 19.000 0.073 0.000 1.043 23 A HN 0.919 nan 8.150 nan 0.000 0.488 24 N N -0.903 117.846 118.700 0.082 0.000 2.776 24 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 24 N C -0.209 175.369 175.510 0.113 0.000 1.112 24 N CA 0.842 53.938 53.050 0.076 0.000 0.733 24 N CB -0.850 37.670 38.487 0.055 0.000 1.097 24 N HN 0.827 nan 8.380 nan 0.000 0.558 25 M N 1.394 121.050 119.600 0.094 0.000 2.188 25 M HA 0.181 4.660 4.480 -0.000 0.000 0.357 25 M C -0.090 176.226 176.300 0.027 0.000 1.204 25 M CA -0.032 55.313 55.300 0.074 0.000 1.095 25 M CB 1.008 33.571 32.600 -0.062 0.000 1.604 25 M HN -0.023 nan 8.290 nan 0.000 0.464 26 T N 6.365 120.935 114.554 0.026 0.000 2.884 26 T HA 0.470 4.820 4.350 -0.000 0.000 0.298 26 T C -0.242 174.416 174.700 -0.069 0.000 0.998 26 T CA 0.001 62.089 62.100 -0.020 0.000 1.124 26 T CB 0.133 68.993 68.868 -0.013 0.000 0.931 26 T HN 0.546 nan 8.240 nan 0.000 0.531 27 I N 2.946 123.434 120.570 -0.137 0.000 2.499 27 I HA 0.409 4.579 4.170 -0.000 0.000 0.288 27 I C -0.782 175.199 176.117 -0.227 0.000 1.048 27 I CA -1.075 60.058 61.300 -0.279 0.000 1.062 27 I CB 2.190 39.966 38.000 -0.374 0.000 1.238 27 I HN 0.274 nan 8.210 nan 0.000 0.426 28 V N 6.390 126.169 119.914 -0.226 0.000 2.448 28 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 28 V C -0.400 175.582 176.094 -0.187 0.000 1.025 28 V CA -0.702 61.474 62.300 -0.206 0.000 0.859 28 V CB 2.002 33.712 31.823 -0.188 0.000 0.988 28 V HN 0.427 nan 8.190 nan 0.000 0.431 29 L N 5.288 126.391 121.223 -0.200 0.000 2.289 29 L HA 0.700 5.040 4.340 -0.000 0.000 0.285 29 L C -0.542 176.246 176.870 -0.138 0.000 1.049 29 L CA 0.410 55.216 54.840 -0.057 0.000 0.804 29 L CB 0.856 42.918 42.059 0.004 0.000 1.195 29 L HN 0.722 nan 8.230 nan 0.000 0.428 30 H N 3.357 122.410 119.070 -0.028 0.000 2.731 30 H HA 0.706 5.261 4.556 -0.001 0.000 0.368 30 H C -0.858 174.536 175.328 0.109 0.000 1.168 30 H CA -0.828 55.243 56.048 0.038 0.000 1.181 30 H CB 1.442 31.195 29.762 -0.015 0.000 1.743 30 H HN 0.529 nan 8.280 nan 0.000 0.547 31 R N 1.522 122.155 120.500 0.222 0.000 2.686 31 R HA 0.386 4.726 4.340 -0.000 0.000 0.286 31 R C -1.281 175.004 176.300 -0.025 0.000 0.969 31 R CA -1.191 54.865 56.100 -0.073 0.000 0.898 31 R CB 1.648 31.677 30.300 -0.451 0.000 1.183 31 R HN 0.527 nan 8.270 nan 0.000 0.456 32 L N 3.341 124.360 121.223 -0.340 0.000 2.367 32 L HA 0.133 4.473 4.340 -0.000 0.000 0.275 32 L C -0.163 176.449 176.870 -0.431 0.000 1.129 32 L CA 0.432 54.823 54.840 -0.748 0.000 0.839 32 L CB 0.793 42.229 42.059 -1.039 0.000 1.133 32 L HN 0.537 nan 8.230 nan 0.000 0.453 33 D N 7.246 127.424 120.400 -0.370 0.000 2.344 33 D HA 0.112 4.751 4.640 -0.000 0.000 0.253 33 D C -1.754 174.403 176.300 -0.238 0.000 1.255 33 D CA -1.423 52.433 54.000 -0.240 0.000 0.894 33 D CB 1.467 42.159 40.800 -0.180 0.000 1.067 33 D HN 0.429 nan 8.370 nan 0.000 0.492 34 P HA -0.090 nan 4.420 nan 0.000 0.231 34 P C 1.219 178.439 177.300 -0.133 0.000 1.158 34 P CA 0.322 63.321 63.100 -0.169 0.000 0.763 34 P CB 0.610 32.229 31.700 -0.136 0.000 0.805 35 V N -0.567 119.273 119.914 -0.123 0.000 2.521 35 V HA 0.002 4.122 4.120 -0.000 0.000 0.239 35 V C 1.652 177.686 176.094 -0.101 0.000 1.053 35 V CA 1.415 63.658 62.300 -0.096 0.000 1.073 35 V CB -0.457 31.320 31.823 -0.077 0.000 0.746 35 V HN 0.244 nan 8.190 nan 0.000 0.476 36 S N 0.317 115.948 115.700 -0.116 0.000 2.738 36 S HA 0.261 4.731 4.470 -0.000 0.000 0.284 36 S C 0.659 175.160 174.600 -0.165 0.000 1.146 36 S CA 0.229 58.360 58.200 -0.115 0.000 0.997 36 S CB 1.374 64.517 63.200 -0.096 0.000 1.081 36 S HN 0.432 nan 8.310 nan 0.000 0.553 37 S N -0.534 115.074 115.700 -0.153 0.000 2.677 37 S HA 0.509 4.979 4.470 -0.000 0.000 0.246 37 S C 0.320 174.768 174.600 -0.253 0.000 1.005 37 S CA -0.460 57.616 58.200 -0.206 0.000 1.062 37 S CB -0.979 62.144 63.200 -0.128 0.000 0.778 37 S HN 1.050 nan 8.310 nan 0.000 0.461 38 A N 1.094 123.764 122.820 -0.249 0.000 2.290 38 A HA 0.609 4.929 4.320 -0.000 0.000 0.310 38 A C -0.647 176.783 177.584 -0.256 0.000 1.202 38 A CA -0.826 51.106 52.037 -0.174 0.000 0.837 38 A CB 0.207 19.154 19.000 -0.088 0.000 1.139 38 A HN 0.687 nan 8.150 nan 0.000 0.509 39 W N 2.531 123.810 121.300 -0.034 0.000 2.335 39 W HA 0.306 4.965 4.660 -0.001 0.000 0.306 39 W C -0.046 176.489 176.519 0.026 0.000 1.216 39 W CA -0.266 57.071 57.345 -0.014 0.000 1.237 39 W CB 0.868 30.317 29.460 -0.020 0.000 1.243 39 W HN 0.575 nan 8.180 nan 0.000 0.493 40 N N 4.007 122.843 118.700 0.226 0.000 2.438 40 N HA 0.330 5.069 4.740 -0.000 0.000 0.282 40 N C -0.583 174.993 175.510 0.110 0.000 1.037 40 N CA -0.534 52.587 53.050 0.120 0.000 0.942 40 N CB 1.350 39.853 38.487 0.028 0.000 1.136 40 N HN 0.270 nan 8.380 nan 0.000 0.481 41 I N 3.029 123.600 120.570 0.002 0.000 2.452 41 I HA -0.063 4.107 4.170 -0.000 0.000 0.287 41 I C 1.172 177.226 176.117 -0.106 0.000 1.079 41 I CA -0.299 60.894 61.300 -0.178 0.000 1.387 41 I CB 0.614 38.478 38.000 -0.226 0.000 1.404 41 I HN 0.314 nan 8.210 nan 0.000 0.522 42 L N 4.479 125.643 121.223 -0.099 0.000 2.121 42 L HA 0.167 4.507 4.340 -0.000 0.000 0.200 42 L C 1.047 177.883 176.870 -0.057 0.000 1.077 42 L CA 1.452 56.271 54.840 -0.034 0.000 0.766 42 L CB -0.594 41.488 42.059 0.037 0.000 0.931 42 L HN 0.626 nan 8.230 nan 0.000 0.452 43 T N -1.333 113.167 114.554 -0.090 0.000 2.900 43 T HA 0.570 4.919 4.350 -0.000 0.000 0.303 43 T C -0.928 173.697 174.700 -0.125 0.000 1.142 43 T CA -0.441 61.608 62.100 -0.085 0.000 1.007 43 T CB 1.400 70.236 68.868 -0.054 0.000 1.156 43 T HN 0.235 nan 8.240 nan 0.000 0.490 44 T N 0.304 114.796 114.554 -0.103 0.000 2.863 44 T HA 0.860 5.210 4.350 -0.000 0.000 0.285 44 T C 0.077 174.728 174.700 -0.082 0.000 1.009 44 T CA -0.682 61.354 62.100 -0.107 0.000 0.989 44 T CB 1.691 70.501 68.868 -0.097 0.000 1.004 44 T HN 0.900 nan 8.240 nan 0.000 0.455 45 G N 0.821 109.569 108.800 -0.086 0.000 2.725 45 G HA2 0.719 4.679 3.960 -0.000 0.000 0.288 45 G HA3 0.719 4.679 3.960 -0.000 0.000 0.288 45 G C -1.697 173.169 174.900 -0.056 0.000 1.399 45 G CA -1.055 44.006 45.100 -0.065 0.000 0.859 45 G HN 0.879 nan 8.290 nan 0.000 0.479 46 I N 1.189 121.737 120.570 -0.036 0.000 2.534 46 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 46 I C 0.555 176.667 176.117 -0.008 0.000 1.077 46 I CA -0.803 60.486 61.300 -0.019 0.000 1.051 46 I CB 2.471 40.465 38.000 -0.009 0.000 1.234 46 I HN 0.657 nan 8.210 nan 0.000 0.425 47 T N 1.771 116.326 114.554 0.002 0.000 2.940 47 T HA 0.135 4.485 4.350 -0.000 0.000 0.309 47 T C 0.196 174.908 174.700 0.019 0.000 1.056 47 T CA -0.691 61.417 62.100 0.014 0.000 1.137 47 T CB 0.352 69.234 68.868 0.024 0.000 0.976 47 T HN 0.656 nan 8.240 nan 0.000 0.547 48 N N 1.559 120.269 118.700 0.018 0.000 2.374 48 N HA 0.170 4.909 4.740 -0.000 0.000 0.284 48 N C 0.454 175.980 175.510 0.027 0.000 1.280 48 N CA -0.706 52.353 53.050 0.015 0.000 0.963 48 N CB -0.061 38.428 38.487 0.004 0.000 1.141 48 N HN 0.501 nan 8.380 nan 0.000 0.565 49 D N -1.520 118.893 120.400 0.022 0.000 2.218 49 D HA -0.133 4.507 4.640 -0.000 0.000 0.204 49 D C 0.384 176.708 176.300 0.041 0.000 0.976 49 D CA 1.163 55.180 54.000 0.029 0.000 0.853 49 D CB -0.258 40.553 40.800 0.019 0.000 0.939 49 D HN 0.627 nan 8.370 nan 0.000 0.481 50 D N -0.945 119.475 120.400 0.034 0.000 2.340 50 D HA 0.095 4.735 4.640 -0.000 0.000 0.220 50 D C 1.226 177.594 176.300 0.114 0.000 1.039 50 D CA 0.623 54.651 54.000 0.048 0.000 0.866 50 D CB 0.012 40.802 40.800 -0.016 0.000 0.913 50 D HN 0.188 nan 8.370 nan 0.000 0.523 51 G N 0.890 109.754 108.800 0.107 0.000 2.143 51 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.248 51 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.248 51 G C 0.383 175.393 174.900 0.183 0.000 0.991 51 G CA 0.216 45.409 45.100 0.156 0.000 0.689 51 G HN 0.388 nan 8.290 nan 0.000 0.522 52 R N -1.527 119.017 120.500 0.073 0.000 2.856 52 R HA 0.748 5.088 4.340 -0.000 0.000 0.258 52 R C -0.541 175.771 176.300 0.019 0.000 1.066 52 R CA -0.252 55.869 56.100 0.035 0.000 1.045 52 R CB 1.854 32.121 30.300 -0.054 0.000 1.178 52 R HN 0.419 nan 8.270 nan 0.000 0.499 53 C N 2.993 122.301 119.300 0.013 0.000 3.418 53 C HA 0.368 4.827 4.460 -0.000 0.000 0.238 53 C C -2.416 172.567 174.990 -0.013 0.000 1.205 53 C CA -1.827 57.187 59.018 -0.007 0.000 1.376 53 C CB -0.092 27.635 27.740 -0.022 0.000 1.826 53 C HN 0.598 nan 8.230 nan 0.000 0.513 54 P HA 0.294 nan 4.420 nan 0.000 0.268 54 P C 0.806 178.093 177.300 -0.021 0.000 1.208 54 P CA 1.460 64.552 63.100 -0.013 0.000 0.777 54 P CB 0.532 32.222 31.700 -0.016 0.000 0.875 55 G N 1.224 110.010 108.800 -0.022 0.000 2.198 55 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 55 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 55 G C 0.749 175.626 174.900 -0.039 0.000 1.042 55 G CA 0.249 45.333 45.100 -0.028 0.000 0.791 55 G HN 0.491 nan 8.290 nan 0.000 0.502 56 L N -1.234 119.956 121.223 -0.055 0.000 2.127 56 L HA 0.262 4.602 4.340 -0.000 0.000 0.211 56 L C 1.541 178.377 176.870 -0.057 0.000 1.089 56 L CA 1.645 56.446 54.840 -0.065 0.000 0.757 56 L CB -0.006 42.002 42.059 -0.085 0.000 0.899 56 L HN 0.593 nan 8.230 nan 0.000 0.434 57 I N -1.904 118.620 120.570 -0.078 0.000 2.882 57 I HA 0.123 4.293 4.170 -0.000 0.000 0.298 57 I C -0.460 175.630 176.117 -0.045 0.000 1.462 57 I CA -0.673 60.599 61.300 -0.047 0.000 1.000 57 I CB 2.294 40.260 38.000 -0.056 0.000 1.340 57 I HN -0.127 nan 8.210 nan 0.000 0.462 58 T N 1.713 116.275 114.554 0.013 0.000 2.913 58 T HA 0.268 4.618 4.350 -0.000 0.000 0.287 58 T C 0.865 175.607 174.700 0.070 0.000 1.008 58 T CA -0.500 61.617 62.100 0.029 0.000 1.067 58 T CB 1.756 70.648 68.868 0.040 0.000 0.996 58 T HN 0.707 nan 8.240 nan 0.000 0.513 59 K N 1.206 121.650 120.400 0.073 0.000 2.059 59 K HA -0.244 4.076 4.320 -0.000 0.000 0.212 59 K C 2.094 178.790 176.600 0.160 0.000 1.050 59 K CA 2.239 58.607 56.287 0.134 0.000 0.927 59 K CB -0.562 32.000 32.500 0.103 0.000 0.714 59 K HN 0.856 nan 8.250 nan 0.000 0.447 60 E N -0.661 119.605 120.200 0.110 0.000 2.153 60 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 60 E C 1.312 177.982 176.600 0.117 0.000 0.988 60 E CA 1.281 57.739 56.400 0.096 0.000 0.811 60 E CB -0.132 29.607 29.700 0.065 0.000 0.746 60 E HN 0.362 nan 8.360 nan 0.000 0.466 61 N N -0.623 118.162 118.700 0.142 0.000 2.353 61 N HA -0.075 4.665 4.740 -0.000 0.000 0.185 61 N C -0.530 175.150 175.510 0.283 0.000 1.098 61 N CA -0.004 53.144 53.050 0.164 0.000 0.872 61 N CB 0.086 38.652 38.487 0.132 0.000 0.970 61 N HN 0.004 nan 8.380 nan 0.000 0.467 62 F N 3.069 123.073 119.950 0.089 0.000 2.605 62 F HA 0.303 4.829 4.527 -0.001 0.000 0.352 62 F C 0.193 176.063 175.800 0.117 0.000 1.236 62 F CA -1.610 56.447 58.000 0.094 0.000 1.267 62 F CB -0.812 38.195 39.000 0.012 0.000 1.632 62 F HN -0.030 nan 8.300 nan 0.000 0.639 63 I N 0.847 121.484 120.570 0.113 0.000 2.783 63 I HA 0.751 4.921 4.170 -0.000 0.000 0.312 63 I C 0.362 176.442 176.117 -0.061 0.000 0.988 63 I CA -1.302 59.996 61.300 -0.004 0.000 1.182 63 I CB 1.027 39.041 38.000 0.024 0.000 1.368 63 I HN 0.322 nan 8.210 nan 0.000 0.511 64 A N 2.697 125.468 122.820 -0.082 0.000 2.546 64 A HA 0.562 4.882 4.320 -0.000 0.000 0.243 64 A C 0.505 178.062 177.584 -0.044 0.000 1.063 64 A CA 0.828 52.822 52.037 -0.072 0.000 0.757 64 A CB -1.045 17.921 19.000 -0.056 0.000 0.991 64 A HN 1.438 nan 8.150 nan 0.000 0.503 65 G N -0.282 108.512 108.800 -0.010 0.000 2.317 65 G HA2 0.456 4.415 3.960 -0.000 0.000 0.293 65 G HA3 0.456 4.415 3.960 -0.000 0.000 0.293 65 G C -1.442 173.420 174.900 -0.063 0.000 1.287 65 G CA -0.169 44.869 45.100 -0.104 0.000 0.850 65 G HN 1.176 nan 8.290 nan 0.000 0.515 66 V N 1.050 120.854 119.914 -0.183 0.000 2.370 66 V HA 0.570 4.689 4.120 -0.000 0.000 0.279 66 V C -0.732 175.282 176.094 -0.133 0.000 1.029 66 V CA -0.381 61.867 62.300 -0.087 0.000 0.870 66 V CB 0.426 32.202 31.823 -0.078 0.000 0.984 66 V HN 0.567 nan 8.190 nan 0.000 0.451 67 Y N 3.236 123.370 120.300 -0.276 0.000 2.496 67 Y HA 0.653 5.203 4.550 0.001 0.000 0.331 67 Y C 0.270 175.854 175.900 -0.528 0.000 1.140 67 Y CA -0.761 57.115 58.100 -0.373 0.000 1.166 67 Y CB 1.869 39.893 38.460 -0.727 0.000 1.249 67 Y HN 0.464 nan 8.280 nan 0.000 0.479 68 K N 2.441 122.698 120.400 -0.238 0.000 2.565 68 K HA 0.508 4.827 4.320 -0.000 0.000 0.249 68 K C -1.780 174.760 176.600 -0.099 0.000 0.958 68 K CA -0.464 55.583 56.287 -0.401 0.000 0.806 68 K CB 1.065 32.851 32.500 -1.190 0.000 1.194 68 K HN 0.716 nan 8.250 nan 0.000 0.434 69 M N 3.853 123.481 119.600 0.047 0.000 2.205 69 M HA 0.383 4.863 4.480 -0.000 0.000 0.344 69 M C -0.419 175.804 176.300 -0.127 0.000 1.085 69 M CA -0.677 54.606 55.300 -0.028 0.000 1.001 69 M CB 1.801 34.396 32.600 -0.008 0.000 1.626 69 M HN 0.432 nan 8.290 nan 0.000 0.442 70 R N 3.276 123.653 120.500 -0.206 0.000 2.343 70 R HA 0.552 4.891 4.340 -0.000 0.000 0.320 70 R C -1.873 174.283 176.300 -0.241 0.000 0.956 70 R CA -0.309 55.724 56.100 -0.111 0.000 0.836 70 R CB 0.937 31.196 30.300 -0.068 0.000 1.151 70 R HN 0.532 nan 8.270 nan 0.000 0.450 71 F N 2.599 122.531 119.950 -0.030 0.000 2.427 71 F HA 0.259 4.785 4.527 -0.000 0.000 0.346 71 F C 0.545 176.344 175.800 -0.002 0.000 1.120 71 F CA -0.727 57.241 58.000 -0.053 0.000 1.033 71 F CB 1.772 40.696 39.000 -0.127 0.000 1.126 71 F HN 0.320 nan 8.300 nan 0.000 0.462 72 E N 2.503 122.791 120.200 0.147 0.000 1.979 72 E HA 0.041 4.391 4.350 -0.000 0.000 0.285 72 E C 1.236 177.949 176.600 0.189 0.000 1.188 72 E CA 0.064 56.554 56.400 0.150 0.000 1.214 72 E CB 0.239 29.992 29.700 0.088 0.000 1.210 72 E HN 0.763 nan 8.360 nan 0.000 0.477 73 T N -2.052 112.629 114.554 0.211 0.000 2.777 73 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 73 T C 1.936 176.859 174.700 0.372 0.000 1.040 73 T CA 0.990 63.245 62.100 0.257 0.000 1.141 73 T CB -0.172 68.823 68.868 0.213 0.000 0.868 73 T HN 0.340 nan 8.240 nan 0.000 0.444 74 G N 2.038 111.012 108.800 0.289 0.000 2.459 74 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 74 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 74 G C 1.690 176.723 174.900 0.222 0.000 1.183 74 G CA 0.881 46.132 45.100 0.250 0.000 0.776 74 G HN 0.546 nan 8.290 nan 0.000 0.552 75 K N -0.670 119.837 120.400 0.178 0.000 2.063 75 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 75 K C 2.213 178.881 176.600 0.114 0.000 1.048 75 K CA 1.496 57.859 56.287 0.126 0.000 0.928 75 K CB -0.430 32.130 32.500 0.101 0.000 0.713 75 K HN 0.433 nan 8.250 nan 0.000 0.442 76 Y N 0.150 120.458 120.300 0.012 0.000 2.097 76 Y HA -0.297 4.253 4.550 -0.001 0.000 0.282 76 Y C 1.873 177.687 175.900 -0.144 0.000 1.152 76 Y CA 1.686 59.724 58.100 -0.105 0.000 1.136 76 Y CB -0.510 37.834 38.460 -0.194 0.000 0.975 76 Y HN 0.110 nan 8.280 nan 0.000 0.498 77 W N 0.758 122.048 121.300 -0.016 0.000 2.381 77 W HA -0.137 4.523 4.660 -0.001 0.000 0.301 77 W C 2.380 178.826 176.519 -0.121 0.000 1.205 77 W CA 1.606 58.880 57.345 -0.118 0.000 1.285 77 W CB -0.621 28.849 29.460 0.017 0.000 1.133 77 W HN 0.238 nan 8.180 nan 0.000 0.521 78 D N -0.097 120.398 120.400 0.158 0.000 2.149 78 D HA -0.198 4.441 4.640 -0.000 0.000 0.198 78 D C 2.144 178.452 176.300 0.014 0.000 0.990 78 D CA 1.869 55.921 54.000 0.086 0.000 0.839 78 D CB -0.218 40.629 40.800 0.079 0.000 0.948 78 D HN 0.012 nan 8.370 nan 0.000 0.460 79 A N -0.239 122.550 122.820 -0.051 0.000 2.121 79 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 79 A C 2.032 179.543 177.584 -0.123 0.000 1.154 79 A CA 0.552 52.537 52.037 -0.087 0.000 0.679 79 A CB -0.455 18.479 19.000 -0.111 0.000 0.795 79 A HN 0.395 nan 8.150 nan 0.000 0.458 80 L N -1.237 119.887 121.223 -0.165 0.000 2.592 80 L HA 0.200 4.540 4.340 -0.000 0.000 0.227 80 L C 1.531 178.406 176.870 0.009 0.000 1.127 80 L CA 0.486 55.249 54.840 -0.128 0.000 0.884 80 L CB -0.169 41.743 42.059 -0.244 0.000 1.065 80 L HN 0.550 nan 8.230 nan 0.000 0.457 81 G N 0.644 109.461 108.800 0.028 0.000 2.147 81 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 81 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 81 G C -0.032 174.915 174.900 0.079 0.000 1.005 81 G CA 0.027 45.156 45.100 0.048 0.000 0.713 81 G HN 0.481 nan 8.290 nan 0.000 0.515 82 E N -0.808 119.468 120.200 0.127 0.000 2.367 82 E HA 0.558 4.908 4.350 -0.000 0.000 0.273 82 E C -0.388 176.262 176.600 0.083 0.000 0.903 82 E CA -0.600 55.865 56.400 0.109 0.000 0.764 82 E CB 1.839 31.626 29.700 0.145 0.000 1.252 82 E HN 0.095 nan 8.360 nan 0.000 0.446 83 T N -0.255 114.285 114.554 -0.024 0.000 2.899 83 T HA 0.313 4.663 4.350 -0.000 0.000 0.284 83 T C -0.777 173.753 174.700 -0.282 0.000 1.004 83 T CA -0.290 61.771 62.100 -0.065 0.000 1.043 83 T CB 0.695 69.542 68.868 -0.035 0.000 1.013 83 T HN 0.520 nan 8.240 nan 0.000 0.518 84 C N 4.733 123.905 119.300 -0.214 0.000 2.563 84 C HA 0.576 5.036 4.460 -0.000 0.000 0.314 84 C C 1.297 176.149 174.990 -0.230 0.000 1.199 84 C CA -0.985 57.821 59.018 -0.352 0.000 1.564 84 C CB 0.022 27.747 27.740 -0.025 0.000 2.173 84 C HN 1.025 nan 8.230 nan 0.000 0.485 85 F N 3.124 122.721 119.950 -0.589 0.000 2.293 85 F HA 0.189 4.717 4.527 0.000 0.000 0.300 85 F C 0.092 175.574 175.800 -0.530 0.000 1.086 85 F CA 0.996 58.666 58.000 -0.550 0.000 1.375 85 F CB -0.194 38.372 39.000 -0.724 0.000 1.045 85 F HN 0.678 nan 8.300 nan 0.000 0.516 86 Y N 1.374 121.626 120.300 -0.080 0.000 2.334 86 Y HA 0.329 4.878 4.550 -0.001 0.000 0.336 86 Y C -1.418 174.415 175.900 -0.112 0.000 0.960 86 Y CA -3.052 54.944 58.100 -0.174 0.000 1.164 86 Y CB 0.389 38.809 38.460 -0.065 0.000 1.155 86 Y HN -0.174 nan 8.280 nan 0.000 0.478 87 P HA -0.130 nan 4.420 nan 0.000 0.219 87 P C -0.763 176.660 177.300 0.206 0.000 1.150 87 P CA 1.558 64.699 63.100 0.069 0.000 0.814 87 P CB 0.288 32.027 31.700 0.066 0.000 0.787 88 Y N -4.413 115.927 120.300 0.067 0.000 2.656 88 Y HA 0.640 5.190 4.550 -0.001 0.000 0.334 88 Y C -1.537 174.348 175.900 -0.024 0.000 1.179 88 Y CA -1.730 56.392 58.100 0.037 0.000 1.050 88 Y CB 0.592 39.064 38.460 0.020 0.000 1.308 88 Y HN -0.402 nan 8.280 nan 0.000 0.456 89 V N 1.761 121.729 119.914 0.089 0.000 2.540 89 V HA 0.440 4.559 4.120 -0.000 0.000 0.302 89 V C -0.865 175.319 176.094 0.150 0.000 1.035 89 V CA -0.827 61.395 62.300 -0.131 0.000 0.873 89 V CB 1.659 33.103 31.823 -0.631 0.000 0.992 89 V HN 0.809 nan 8.190 nan 0.000 0.428 90 E N 4.865 125.134 120.200 0.116 0.000 2.187 90 E HA 0.600 4.950 4.350 -0.000 0.000 0.268 90 E C -1.248 175.415 176.600 0.106 0.000 0.896 90 E CA -0.573 55.890 56.400 0.106 0.000 0.766 90 E CB 2.776 32.481 29.700 0.009 0.000 1.142 90 E HN 0.525 nan 8.360 nan 0.000 0.408 91 I N 2.932 123.609 120.570 0.178 0.000 2.362 91 I HA 0.271 4.440 4.170 -0.000 0.000 0.289 91 I C -0.590 175.675 176.117 0.246 0.000 0.994 91 I CA -0.979 60.461 61.300 0.233 0.000 1.158 91 I CB 1.586 39.773 38.000 0.312 0.000 1.315 91 I HN 0.171 nan 8.210 nan 0.000 0.451 92 V N 7.460 127.491 119.914 0.195 0.000 2.398 92 V HA 0.533 4.653 4.120 -0.000 0.000 0.286 92 V C -0.465 175.783 176.094 0.256 0.000 1.026 92 V CA -0.497 61.871 62.300 0.114 0.000 0.868 92 V CB 1.192 33.076 31.823 0.101 0.000 0.982 92 V HN 0.582 nan 8.190 nan 0.000 0.443 93 F N 1.202 121.253 119.950 0.168 0.000 2.626 93 F HA 0.790 5.318 4.527 0.001 0.000 0.311 93 F C -0.338 175.559 175.800 0.162 0.000 1.088 93 F CA -0.915 57.172 58.000 0.146 0.000 0.949 93 F CB 1.545 40.615 39.000 0.117 0.000 1.322 93 F HN 0.229 nan 8.300 nan 0.000 0.461 94 T N 4.037 118.773 114.554 0.304 0.000 2.767 94 T HA 0.560 4.909 4.350 -0.000 0.000 0.284 94 T C -0.484 174.312 174.700 0.161 0.000 0.973 94 T CA -0.361 61.845 62.100 0.177 0.000 0.996 94 T CB 0.896 69.842 68.868 0.129 0.000 0.927 94 T HN 0.388 nan 8.240 nan 0.000 0.456 95 I N 4.441 125.045 120.570 0.056 0.000 2.330 95 I HA 0.292 4.461 4.170 -0.000 0.000 0.289 95 I C 1.358 177.430 176.117 -0.074 0.000 1.001 95 I CA -0.436 60.767 61.300 -0.163 0.000 1.193 95 I CB 0.867 38.597 38.000 -0.450 0.000 1.345 95 I HN 0.785 nan 8.210 nan 0.000 0.461 96 T N 1.744 116.292 114.554 -0.010 0.000 3.138 96 T HA 0.106 4.456 4.350 -0.000 0.000 0.245 96 T C 0.863 175.577 174.700 0.023 0.000 0.982 96 T CA -0.061 62.049 62.100 0.016 0.000 1.134 96 T CB 0.085 68.987 68.868 0.057 0.000 1.032 96 T HN 0.349 nan 8.240 nan 0.000 0.442 97 N N 2.408 121.169 118.700 0.101 0.000 2.555 97 N HA 0.170 4.910 4.740 -0.000 0.000 0.244 97 N C 0.396 175.990 175.510 0.140 0.000 1.114 97 N CA 0.109 53.230 53.050 0.118 0.000 0.963 97 N CB 0.984 39.559 38.487 0.146 0.000 1.276 97 N HN 0.236 nan 8.380 nan 0.000 0.510 98 T N 0.771 115.338 114.554 0.023 0.000 3.284 98 T HA -0.034 4.315 4.350 -0.000 0.000 0.252 98 T C 1.304 176.090 174.700 0.143 0.000 1.144 98 T CA 0.960 63.041 62.100 -0.031 0.000 1.021 98 T CB -0.122 68.670 68.868 -0.126 0.000 0.984 98 T HN 0.534 nan 8.240 nan 0.000 0.545 99 S N -1.031 114.769 115.700 0.166 0.000 2.539 99 S HA 0.332 4.802 4.470 -0.000 0.000 0.221 99 S C 0.513 175.218 174.600 0.175 0.000 0.987 99 S CA -0.641 57.655 58.200 0.160 0.000 0.929 99 S CB 0.223 63.484 63.200 0.101 0.000 0.832 99 S HN 0.518 nan 8.310 nan 0.000 0.492 100 Q N 0.917 120.845 119.800 0.214 0.000 2.193 100 Q HA 0.341 4.681 4.340 -0.000 0.000 0.246 100 Q C -0.636 175.477 176.000 0.189 0.000 0.959 100 Q CA -0.735 55.132 55.803 0.106 0.000 0.904 100 Q CB 0.805 29.480 28.738 -0.105 0.000 1.238 100 Q HN 0.472 nan 8.270 nan 0.000 0.469 101 H N 0.773 119.839 119.070 -0.006 0.000 2.548 101 H HA 0.203 4.759 4.556 -0.000 0.000 0.331 101 H C -1.409 173.866 175.328 -0.087 0.000 1.093 101 H CA -0.052 56.022 56.048 0.043 0.000 1.367 101 H CB 0.432 30.196 29.762 0.004 0.000 1.455 101 H HN 0.542 nan 8.280 nan 0.000 0.519 102 Y N 3.763 123.777 120.300 -0.476 0.000 2.331 102 Y HA 0.172 4.722 4.550 0.000 0.000 0.334 102 Y C 0.168 175.873 175.900 -0.325 0.000 0.960 102 Y CA -0.672 57.278 58.100 -0.251 0.000 1.130 102 Y CB 1.068 39.446 38.460 -0.137 0.000 1.164 102 Y HN 0.592 nan 8.280 nan 0.000 0.458 103 H N 3.674 122.698 119.070 -0.077 0.000 2.511 103 H HA 0.566 5.121 4.556 -0.000 0.000 0.328 103 H C -1.583 173.641 175.328 -0.173 0.000 1.044 103 H CA -0.624 55.391 56.048 -0.056 0.000 1.212 103 H CB 1.428 31.238 29.762 0.081 0.000 1.428 103 H HN 0.533 nan 8.280 nan 0.000 0.483 104 V N 9.118 128.709 119.914 -0.539 0.000 2.315 104 V HA 0.209 4.329 4.120 -0.000 0.000 0.265 104 V C -2.261 173.565 176.094 -0.446 0.000 1.019 104 V CA -1.212 60.794 62.300 -0.490 0.000 0.824 104 V CB 0.825 32.358 31.823 -0.482 0.000 1.072 104 V HN 0.689 nan 8.190 nan 0.000 0.448 105 P HA 0.506 nan 4.420 nan 0.000 0.280 105 P C -1.126 175.923 177.300 -0.418 0.000 1.272 105 P CA -0.725 62.098 63.100 -0.462 0.000 0.819 105 P CB 2.432 33.843 31.700 -0.481 0.000 1.122 106 L N 1.010 121.983 121.223 -0.415 0.000 2.404 106 L HA 0.404 4.744 4.340 -0.000 0.000 0.272 106 L C -1.478 175.215 176.870 -0.295 0.000 0.980 106 L CA -0.645 53.895 54.840 -0.500 0.000 0.836 106 L CB 1.058 42.514 42.059 -1.005 0.000 1.238 106 L HN 0.044 nan 8.230 nan 0.000 0.408 107 L N 6.019 127.151 121.223 -0.152 0.000 2.257 107 L HA 0.608 4.948 4.340 -0.000 0.000 0.290 107 L C -0.686 176.188 176.870 0.007 0.000 1.044 107 L CA -0.107 54.697 54.840 -0.059 0.000 0.810 107 L CB 1.314 43.381 42.059 0.014 0.000 1.193 107 L HN 0.532 nan 8.230 nan 0.000 0.425 108 L N 3.265 124.509 121.223 0.035 0.000 2.385 108 L HA 0.831 5.171 4.340 -0.000 0.000 0.273 108 L C 0.065 177.121 176.870 0.310 0.000 0.990 108 L CA 0.134 55.067 54.840 0.155 0.000 0.821 108 L CB 2.027 44.135 42.059 0.081 0.000 1.279 108 L HN 0.717 nan 8.230 nan 0.000 0.412 109 S N 3.697 119.600 115.700 0.339 0.000 2.823 109 S HA 0.601 5.071 4.470 -0.000 0.000 0.316 109 S C 0.855 175.485 174.600 0.050 0.000 1.116 109 S CA -0.782 57.613 58.200 0.325 0.000 0.911 109 S CB 1.333 64.647 63.200 0.189 0.000 1.276 109 S HN 0.642 nan 8.310 nan 0.000 0.565 110 R N -0.802 119.352 120.500 -0.577 0.000 2.189 110 R HA 0.114 4.454 4.340 -0.000 0.000 0.223 110 R C 0.003 175.753 176.300 -0.917 0.000 1.092 110 R CA 1.288 56.688 56.100 -1.168 0.000 0.989 110 R CB -0.365 29.041 30.300 -1.490 0.000 0.876 110 R HN 0.635 nan 8.270 nan 0.000 0.457 111 F N -0.473 119.471 119.950 -0.010 0.000 2.791 111 F HA 0.222 4.749 4.527 -0.000 0.000 0.316 111 F C -0.014 175.937 175.800 0.252 0.000 1.134 111 F CA -0.508 57.519 58.000 0.046 0.000 1.222 111 F CB 0.886 39.808 39.000 -0.130 0.000 1.034 111 F HN -0.180 nan 8.300 nan 0.000 0.516 112 S N -0.182 115.819 115.700 0.501 0.000 2.578 112 S HA 0.734 5.203 4.470 -0.000 0.000 0.272 112 S C -1.445 173.323 174.600 0.279 0.000 1.145 112 S CA -0.727 57.690 58.200 0.361 0.000 0.835 112 S CB 1.944 65.259 63.200 0.191 0.000 1.104 112 S HN 0.279 nan 8.310 nan 0.000 0.458 113 Y N -1.057 119.216 120.300 -0.045 0.000 2.656 113 Y HA 0.869 5.419 4.550 -0.001 0.000 0.334 113 Y C -0.860 174.975 175.900 -0.108 0.000 1.179 113 Y CA -0.370 57.656 58.100 -0.125 0.000 1.050 113 Y CB 1.022 39.318 38.460 -0.272 0.000 1.308 113 Y HN 1.406 nan 8.280 nan 0.000 0.456 114 S N 0.834 116.590 115.700 0.093 0.000 2.579 114 S HA 0.844 5.314 4.470 -0.000 0.000 0.272 114 S C -1.324 173.310 174.600 0.057 0.000 1.141 114 S CA -0.153 58.068 58.200 0.035 0.000 0.843 114 S CB 2.066 65.285 63.200 0.032 0.000 1.122 114 S HN 1.294 nan 8.310 nan 0.000 0.468 115 T N 0.785 115.374 114.554 0.057 0.000 2.821 115 T HA 0.764 5.113 4.350 -0.000 0.000 0.306 115 T C -2.143 172.614 174.700 0.094 0.000 1.313 115 T CA -0.551 61.535 62.100 -0.023 0.000 1.012 115 T CB 1.236 70.059 68.868 -0.074 0.000 1.298 115 T HN 1.403 nan 8.240 nan 0.000 0.502 116 Y N 0.037 120.327 120.300 -0.018 0.000 2.656 116 Y HA 0.726 5.276 4.550 -0.000 0.000 0.334 116 Y C -0.840 175.058 175.900 -0.003 0.000 1.179 116 Y CA -1.443 56.658 58.100 0.002 0.000 1.050 116 Y CB 0.982 39.450 38.460 0.014 0.000 1.308 116 Y HN 0.559 nan 8.280 nan 0.000 0.456 117 R N 1.909 122.524 120.500 0.190 0.000 2.216 117 R HA 0.579 4.919 4.340 -0.000 0.000 0.332 117 R C -0.379 176.073 176.300 0.253 0.000 1.056 117 R CA 0.281 56.446 56.100 0.108 0.000 0.901 117 R CB 0.501 30.866 30.300 0.108 0.000 1.039 117 R HN 1.100 nan 8.270 nan 0.000 0.456 118 G N 1.189 110.103 108.800 0.191 0.000 2.667 118 G HA2 0.370 4.330 3.960 -0.000 0.000 0.310 118 G HA3 0.370 4.330 3.960 -0.000 0.000 0.310 118 G C -1.017 173.990 174.900 0.179 0.000 1.259 118 G CA -0.406 44.877 45.100 0.304 0.000 1.019 118 G HN 0.572 nan 8.290 nan 0.000 0.496 119 S N 0.000 115.795 115.700 0.158 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.281 58.200 0.134 0.000 1.107 119 S CB 0.000 63.220 63.200 0.034 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517