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 3gs7_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.019 174.990 0.048 0.000 1.270 10 C CA 0.000 59.035 59.018 0.029 0.000 1.963 10 C CB 0.000 27.759 27.740 0.032 0.000 2.134 11 P HA 0.176 nan 4.420 nan 0.000 0.245 11 P C -0.127 177.216 177.300 0.071 0.000 1.206 11 P CA 0.388 63.572 63.100 0.140 0.000 0.781 11 P CB 0.354 32.237 31.700 0.306 0.000 0.994 12 L N 0.069 121.229 121.223 -0.106 0.000 2.555 12 L HA 0.490 4.829 4.340 -0.003 0.000 0.264 12 L C -1.227 175.591 176.870 -0.086 0.000 0.972 12 L CA -0.666 54.065 54.840 -0.182 0.000 0.876 12 L CB 1.468 43.160 42.059 -0.612 0.000 1.216 12 L HN -0.249 nan 8.230 nan 0.000 0.415 13 M N 4.307 123.892 119.600 -0.025 0.000 2.591 13 M HA 0.760 5.238 4.480 -0.003 0.000 0.306 13 M C -1.171 175.084 176.300 -0.075 0.000 1.190 13 M CA -0.887 54.386 55.300 -0.044 0.000 0.889 13 M CB 2.600 35.212 32.600 0.021 0.000 1.728 13 M HN 0.230 nan 8.290 nan 0.000 0.458 14 V N 1.521 121.355 119.914 -0.133 0.000 2.656 14 V HA 0.583 4.702 4.120 -0.003 0.000 0.307 14 V C -0.856 175.144 176.094 -0.157 0.000 1.051 14 V CA -0.804 61.423 62.300 -0.121 0.000 0.893 14 V CB 2.227 33.981 31.823 -0.116 0.000 0.999 14 V HN 0.756 nan 8.190 nan 0.000 0.426 15 K N 2.994 123.323 120.400 -0.119 0.000 2.443 15 K HA 0.809 5.128 4.320 -0.003 0.000 0.252 15 K C -1.922 174.612 176.600 -0.109 0.000 0.933 15 K CA -0.458 55.758 56.287 -0.119 0.000 0.792 15 K CB 2.194 34.643 32.500 -0.084 0.000 1.185 15 K HN 0.483 nan 8.250 nan 0.000 0.425 16 V N 5.678 125.511 119.914 -0.134 0.000 2.531 16 V HA 0.473 4.591 4.120 -0.003 0.000 0.301 16 V C -0.559 175.446 176.094 -0.149 0.000 1.034 16 V CA -0.873 61.332 62.300 -0.158 0.000 0.865 16 V CB 1.524 33.200 31.823 -0.244 0.000 0.995 16 V HN 0.695 nan 8.190 nan 0.000 0.424 17 L N 3.131 124.291 121.223 -0.104 0.000 2.333 17 L HA 0.670 5.009 4.340 -0.003 0.000 0.269 17 L C -0.644 176.201 176.870 -0.041 0.000 1.010 17 L CA -0.609 54.195 54.840 -0.061 0.000 0.818 17 L CB 2.106 44.160 42.059 -0.008 0.000 1.306 17 L HN 0.551 nan 8.230 nan 0.000 0.430 18 D N 0.904 121.312 120.400 0.013 0.000 2.303 18 D HA 0.396 5.035 4.640 -0.003 0.000 0.236 18 D C 0.205 176.619 176.300 0.190 0.000 1.068 18 D CA -0.348 53.728 54.000 0.128 0.000 0.830 18 D CB 2.291 43.187 40.800 0.161 0.000 1.109 18 D HN 0.600 nan 8.370 nan 0.000 0.496 19 A N 3.291 126.266 122.820 0.257 0.000 2.195 19 A HA 0.093 4.411 4.320 -0.003 0.000 0.210 19 A C 1.817 179.519 177.584 0.197 0.000 1.165 19 A CA 0.233 52.386 52.037 0.193 0.000 0.806 19 A CB 0.214 19.320 19.000 0.178 0.000 0.847 19 A HN 0.472 nan 8.150 nan 0.000 0.482 20 V N -0.393 119.693 119.914 0.287 0.000 2.535 20 V HA -0.052 4.066 4.120 -0.003 0.000 0.246 20 V C 2.281 178.484 176.094 0.182 0.000 1.045 20 V CA 1.594 64.031 62.300 0.227 0.000 1.058 20 V CB -0.502 31.499 31.823 0.297 0.000 0.689 20 V HN 0.509 nan 8.190 nan 0.000 0.461 21 R N -0.218 120.403 120.500 0.202 0.000 2.365 21 R HA 0.292 4.630 4.340 -0.003 0.000 0.223 21 R C 1.306 177.669 176.300 0.105 0.000 0.899 21 R CA 0.596 56.782 56.100 0.143 0.000 1.059 21 R CB 0.590 30.981 30.300 0.152 0.000 1.086 21 R HN 0.511 nan 8.270 nan 0.000 0.522 22 G N 2.319 111.182 108.800 0.106 0.000 2.333 22 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.296 22 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.296 22 G C -0.166 174.770 174.900 0.061 0.000 1.059 22 G CA 0.672 45.817 45.100 0.075 0.000 1.050 22 G HN 0.441 nan 8.290 nan 0.000 0.508 23 S N -1.265 114.475 115.700 0.066 0.000 2.625 23 S HA 0.885 5.353 4.470 -0.003 0.000 0.271 23 S C -2.856 171.761 174.600 0.028 0.000 1.161 23 S CA -1.039 57.190 58.200 0.047 0.000 0.820 23 S CB 3.100 66.334 63.200 0.056 0.000 1.137 23 S HN 0.276 nan 8.310 nan 0.000 0.470 24 P HA 0.284 nan 4.420 nan 0.000 0.269 24 P C -0.825 176.452 177.300 -0.039 0.000 1.217 24 P CA -0.055 63.029 63.100 -0.027 0.000 0.783 24 P CB 0.217 31.901 31.700 -0.026 0.000 0.898 25 A N 3.614 126.351 122.820 -0.139 0.000 2.280 25 A HA 0.485 4.803 4.320 -0.003 0.000 0.320 25 A C 0.245 177.719 177.584 -0.183 0.000 1.366 25 A CA -0.669 51.200 52.037 -0.279 0.000 0.938 25 A CB -0.663 17.905 19.000 -0.720 0.000 1.157 25 A HN 0.418 nan 8.150 nan 0.000 0.536 26 I N 1.535 122.117 120.570 0.020 0.000 2.499 26 I HA 0.193 4.362 4.170 -0.003 0.000 0.296 26 I C 0.550 176.696 176.117 0.048 0.000 0.992 26 I CA -0.321 60.988 61.300 0.016 0.000 1.297 26 I CB 0.850 38.871 38.000 0.035 0.000 1.410 26 I HN 0.872 nan 8.210 nan 0.000 0.507 27 N N 1.780 120.476 118.700 -0.006 0.000 2.740 27 N HA -0.143 4.595 4.740 -0.003 0.000 0.248 27 N C -0.954 174.561 175.510 0.008 0.000 1.062 27 N CA -0.155 52.894 53.050 -0.002 0.000 0.704 27 N CB -0.857 37.640 38.487 0.016 0.000 0.968 27 N HN 0.202 nan 8.380 nan 0.000 0.547 28 V N 0.711 120.586 119.914 -0.064 0.000 2.432 28 V HA 0.582 4.700 4.120 -0.003 0.000 0.275 28 V C 0.831 176.868 176.094 -0.095 0.000 1.043 28 V CA -0.563 61.677 62.300 -0.100 0.000 0.925 28 V CB 1.472 33.127 31.823 -0.281 0.000 0.985 28 V HN 0.350 nan 8.190 nan 0.000 0.466 29 A N 5.368 128.155 122.820 -0.054 0.000 2.440 29 A HA 0.612 4.930 4.320 -0.003 0.000 0.251 29 A C -0.368 177.164 177.584 -0.087 0.000 1.089 29 A CA -0.143 51.850 52.037 -0.074 0.000 0.779 29 A CB 0.386 19.392 19.000 0.010 0.000 1.022 29 A HN 0.715 nan 8.150 nan 0.000 0.492 30 V N 3.797 123.598 119.914 -0.188 0.000 2.638 30 V HA 0.416 4.534 4.120 -0.003 0.000 0.306 30 V C -0.926 174.987 176.094 -0.301 0.000 1.052 30 V CA -0.524 61.684 62.300 -0.153 0.000 0.885 30 V CB 1.667 33.402 31.823 -0.147 0.000 0.999 30 V HN 1.013 nan 8.190 nan 0.000 0.424 31 H N 1.904 120.869 119.070 -0.176 0.000 2.538 31 H HA 0.779 5.333 4.556 -0.003 0.000 0.353 31 H C -0.779 174.288 175.328 -0.435 0.000 1.109 31 H CA -0.605 55.236 56.048 -0.346 0.000 1.192 31 H CB 2.170 31.691 29.762 -0.402 0.000 1.555 31 H HN 0.441 nan 8.280 nan 0.000 0.518 32 V N 4.068 123.746 119.914 -0.392 0.000 2.540 32 V HA 0.416 4.535 4.120 -0.003 0.000 0.302 32 V C -0.831 175.079 176.094 -0.306 0.000 1.035 32 V CA -0.698 61.507 62.300 -0.159 0.000 0.873 32 V CB 0.770 32.669 31.823 0.126 0.000 0.992 32 V HN 0.545 nan 8.190 nan 0.000 0.428 33 F N 2.751 122.824 119.950 0.204 0.000 2.579 33 F HA 0.757 5.282 4.527 -0.004 0.000 0.324 33 F C 0.182 176.147 175.800 0.275 0.000 1.058 33 F CA -0.839 57.313 58.000 0.253 0.000 0.944 33 F CB 1.964 41.060 39.000 0.160 0.000 1.245 33 F HN 0.325 nan 8.300 nan 0.000 0.477 34 R N 1.765 122.518 120.500 0.420 0.000 2.561 34 R HA 0.331 4.669 4.340 -0.003 0.000 0.297 34 R C -1.000 175.274 176.300 -0.042 0.000 0.969 34 R CA -0.840 55.215 56.100 -0.075 0.000 0.879 34 R CB 1.571 31.614 30.300 -0.428 0.000 1.178 34 R HN 0.656 nan 8.270 nan 0.000 0.445 35 K N 2.619 122.806 120.400 -0.356 0.000 2.416 35 K HA 0.170 4.488 4.320 -0.003 0.000 0.283 35 K C -0.572 175.794 176.600 -0.389 0.000 1.037 35 K CA 0.173 56.053 56.287 -0.677 0.000 0.995 35 K CB 0.993 32.970 32.500 -0.872 0.000 0.938 35 K HN 0.669 nan 8.250 nan 0.000 0.475 36 A N 3.019 125.649 122.820 -0.316 0.000 2.252 36 A HA 0.495 4.814 4.320 -0.003 0.000 0.305 36 A C 1.115 178.587 177.584 -0.186 0.000 1.097 36 A CA 0.242 52.167 52.037 -0.186 0.000 0.849 36 A CB 0.855 19.788 19.000 -0.112 0.000 1.142 36 A HN 0.865 nan 8.150 nan 0.000 0.499 37 A N 0.491 123.235 122.820 -0.127 0.000 1.927 37 A HA -0.202 4.116 4.320 -0.003 0.000 0.220 37 A C 1.247 178.762 177.584 -0.115 0.000 1.185 37 A CA 2.249 54.221 52.037 -0.109 0.000 0.639 37 A CB -0.792 nan 19.000 nan 0.000 0.820 37 A HN 0.891 nan 8.150 nan 0.000 0.451 38 D N -1.711 118.623 120.400 -0.110 0.000 2.400 38 D HA 0.145 4.783 4.640 -0.003 0.000 0.243 38 D C -0.009 176.208 176.300 -0.140 0.000 1.184 38 D CA 0.568 54.506 54.000 -0.104 0.000 0.853 38 D CB -0.574 40.181 40.800 -0.075 0.000 0.944 38 D HN 0.411 nan 8.370 nan 0.000 0.501 39 D N -1.626 118.655 120.400 -0.197 0.000 3.041 39 D HA -0.167 4.471 4.640 -0.003 0.000 0.220 39 D C -0.827 175.264 176.300 -0.349 0.000 1.157 39 D CA 1.273 55.114 54.000 -0.265 0.000 0.876 39 D CB -1.190 39.502 40.800 -0.181 0.000 1.107 39 D HN 0.314 nan 8.370 nan 0.000 0.422 40 T N -0.950 113.399 114.554 -0.341 0.000 2.912 40 T HA 0.556 4.905 4.350 -0.003 0.000 0.288 40 T C -0.903 173.573 174.700 -0.374 0.000 1.030 40 T CA -0.482 61.441 62.100 -0.295 0.000 1.020 40 T CB 0.662 69.454 68.868 -0.126 0.000 1.056 40 T HN 0.162 nan 8.240 nan 0.000 0.480 41 W N 3.459 124.711 121.300 -0.080 0.000 2.357 41 W HA 0.345 5.006 4.660 0.001 0.000 0.317 41 W C 0.589 177.135 176.519 0.045 0.000 1.101 41 W CA -0.762 56.545 57.345 -0.064 0.000 1.380 41 W CB 0.426 29.750 29.460 -0.227 0.000 1.266 41 W HN 0.423 nan 8.180 nan 0.000 0.419 42 E N 4.549 124.932 120.200 0.306 0.000 2.289 42 E HA 0.158 4.506 4.350 -0.003 0.000 0.278 42 E C -2.107 174.772 176.600 0.466 0.000 1.032 42 E CA -1.927 54.654 56.400 0.301 0.000 0.854 42 E CB 0.645 30.450 29.700 0.175 0.000 1.046 42 E HN -0.017 nan 8.360 nan 0.000 0.409 43 P HA -0.093 nan 4.420 nan 0.000 0.262 43 P C -0.350 177.072 177.300 0.204 0.000 1.182 43 P CA 0.522 63.779 63.100 0.263 0.000 0.761 43 P CB 0.189 31.993 31.700 0.174 0.000 0.795 44 F N 3.656 123.593 119.950 -0.021 0.000 2.537 44 F HA 0.580 5.104 4.527 -0.005 0.000 0.277 44 F C 0.149 175.940 175.800 -0.016 0.000 1.013 44 F CA 0.634 58.661 58.000 0.045 0.000 1.332 44 F CB 0.368 39.475 39.000 0.178 0.000 1.108 44 F HN 0.391 nan 8.300 nan 0.000 0.679 45 A N -0.282 122.425 122.820 -0.189 0.000 2.597 45 A HA 0.645 4.964 4.320 -0.003 0.000 0.292 45 A C -1.168 176.278 177.584 -0.229 0.000 1.057 45 A CA 0.041 51.907 52.037 -0.284 0.000 0.674 45 A CB 0.560 19.351 19.000 -0.349 0.000 1.278 45 A HN 0.593 nan 8.150 nan 0.000 0.416 46 S N -0.647 114.903 115.700 -0.249 0.000 2.565 46 S HA 0.965 5.434 4.470 -0.003 0.000 0.269 46 S C -0.237 174.198 174.600 -0.275 0.000 1.153 46 S CA 0.009 58.008 58.200 -0.335 0.000 0.835 46 S CB 1.219 64.116 63.200 -0.504 0.000 1.122 46 S HN 2.647 nan 8.310 nan 0.000 0.462 47 G N 0.467 109.091 108.800 -0.294 0.000 2.489 47 G HA2 0.610 4.568 3.960 -0.003 0.000 0.305 47 G HA3 0.610 4.568 3.960 -0.003 0.000 0.305 47 G C -2.269 172.512 174.900 -0.198 0.000 1.311 47 G CA -0.878 44.098 45.100 -0.207 0.000 0.813 47 G HN 0.732 nan 8.290 nan 0.000 0.480 48 K N 0.457 120.770 120.400 -0.145 0.000 2.371 48 K HA 0.584 4.903 4.320 -0.003 0.000 0.251 48 K C 0.054 176.585 176.600 -0.115 0.000 0.934 48 K CA -0.612 55.602 56.287 -0.121 0.000 0.798 48 K CB 2.055 34.502 32.500 -0.087 0.000 1.204 48 K HN 0.807 nan 8.250 nan 0.000 0.427 49 T N -0.641 113.839 114.554 -0.123 0.000 2.926 49 T HA 0.084 4.432 4.350 -0.003 0.000 0.307 49 T C 0.800 175.447 174.700 -0.089 0.000 1.059 49 T CA -0.636 61.387 62.100 -0.128 0.000 1.122 49 T CB 0.870 69.647 68.868 -0.152 0.000 0.972 49 T HN 0.561 nan 8.240 nan 0.000 0.545 50 S N 1.590 117.241 115.700 -0.083 0.000 2.646 50 S HA 0.248 4.717 4.470 -0.003 0.000 0.273 50 S C 1.144 175.722 174.600 -0.036 0.000 1.168 50 S CA -0.899 57.273 58.200 -0.046 0.000 1.013 50 S CB 0.412 63.596 63.200 -0.027 0.000 1.098 50 S HN 0.744 nan 8.310 nan 0.000 0.544 51 E N 0.921 121.110 120.200 -0.018 0.000 2.268 51 E HA -0.077 4.271 4.350 -0.003 0.000 0.195 51 E C 1.886 178.479 176.600 -0.012 0.000 0.995 51 E CA 1.282 57.676 56.400 -0.010 0.000 0.836 51 E CB -0.495 29.204 29.700 -0.002 0.000 0.763 51 E HN 0.758 nan 8.360 nan 0.000 0.491 52 S N -0.617 115.074 115.700 -0.015 0.000 2.631 52 S HA 0.232 4.701 4.470 -0.003 0.000 0.217 52 S C 1.524 176.097 174.600 -0.044 0.000 0.958 52 S CA 0.435 58.625 58.200 -0.016 0.000 0.920 52 S CB 0.110 63.313 63.200 0.005 0.000 0.776 52 S HN 0.282 nan 8.310 nan 0.000 0.517 53 G N 0.612 109.372 108.800 -0.067 0.000 2.155 53 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.257 53 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.257 53 G C -0.265 174.551 174.900 -0.139 0.000 0.983 53 G CA 0.397 45.434 45.100 -0.106 0.000 0.676 53 G HN 0.639 nan 8.290 nan 0.000 0.528 54 E N -0.894 119.213 120.200 -0.155 0.000 2.214 54 E HA 0.652 5.001 4.350 -0.003 0.000 0.274 54 E C -0.699 175.696 176.600 -0.342 0.000 0.977 54 E CA -1.026 55.204 56.400 -0.283 0.000 0.827 54 E CB 2.019 31.511 29.700 -0.347 0.000 1.130 54 E HN 0.169 nan 8.360 nan 0.000 0.394 55 L N 3.089 124.060 121.223 -0.420 0.000 2.377 55 L HA 0.352 4.690 4.340 -0.003 0.000 0.270 55 L C -1.490 175.148 176.870 -0.388 0.000 0.991 55 L CA -0.250 54.399 54.840 -0.319 0.000 0.851 55 L CB 0.550 42.484 42.059 -0.208 0.000 1.218 55 L HN 0.571 nan 8.230 nan 0.000 0.420 56 H N 2.651 121.681 119.070 -0.066 0.000 2.615 56 H HA 0.707 5.261 4.556 -0.003 0.000 0.346 56 H C 0.832 176.118 175.328 -0.071 0.000 1.200 56 H CA -0.249 55.762 56.048 -0.062 0.000 1.264 56 H CB 1.710 31.443 29.762 -0.049 0.000 1.699 56 H HN 0.783 nan 8.280 nan 0.000 0.567 57 G N 0.491 109.337 108.800 0.077 0.000 2.176 57 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.252 57 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.252 57 G C 0.788 175.656 174.900 -0.054 0.000 1.024 57 G CA 0.552 45.653 45.100 0.001 0.000 0.755 57 G HN 0.523 nan 8.290 nan 0.000 0.507 58 L N -1.209 119.968 121.223 -0.076 0.000 2.056 58 L HA 0.178 4.516 4.340 -0.003 0.000 0.207 58 L C 1.840 178.616 176.870 -0.157 0.000 1.078 58 L CA 2.134 56.900 54.840 -0.123 0.000 0.749 58 L CB -0.024 41.964 42.059 -0.119 0.000 0.901 58 L HN 0.488 nan 8.230 nan 0.000 0.433 59 T N -3.404 111.078 114.554 -0.120 0.000 2.645 59 T HA 0.327 4.676 4.350 -0.003 0.000 0.300 59 T C -0.970 173.716 174.700 -0.023 0.000 1.210 59 T CA -0.400 61.638 62.100 -0.102 0.000 1.034 59 T CB 1.927 70.785 68.868 -0.016 0.000 1.537 59 T HN -0.084 nan 8.240 nan 0.000 0.492 60 T N -0.292 114.296 114.554 0.056 0.000 2.906 60 T HA 0.597 4.946 4.350 -0.003 0.000 0.295 60 T C 1.110 175.917 174.700 0.179 0.000 1.075 60 T CA 0.568 62.718 62.100 0.084 0.000 1.005 60 T CB 1.384 70.287 68.868 0.058 0.000 1.136 60 T HN 0.731 nan 8.240 nan 0.000 0.498 61 E N 1.068 121.367 120.200 0.164 0.000 2.153 61 E HA -0.110 4.239 4.350 -0.003 0.000 0.194 61 E C 1.612 178.332 176.600 0.200 0.000 0.988 61 E CA 1.881 58.411 56.400 0.216 0.000 0.811 61 E CB -0.655 29.138 29.700 0.156 0.000 0.746 61 E HN 0.853 nan 8.360 nan 0.000 0.466 62 E N -0.184 120.105 120.200 0.149 0.000 2.106 62 E HA -0.150 4.198 4.350 -0.003 0.000 0.192 62 E C 2.106 178.812 176.600 0.177 0.000 0.984 62 E CA 1.136 57.615 56.400 0.132 0.000 0.806 62 E CB 0.067 29.822 29.700 0.090 0.000 0.750 62 E HN 0.555 nan 8.360 nan 0.000 0.458 63 E N 0.070 120.403 120.200 0.222 0.000 2.285 63 E HA -0.077 4.272 4.350 -0.003 0.000 0.194 63 E C 0.401 177.328 176.600 0.545 0.000 0.997 63 E CA 0.167 56.748 56.400 0.301 0.000 0.845 63 E CB 0.012 29.830 29.700 0.197 0.000 0.782 63 E HN 0.079 nan 8.360 nan 0.000 0.491 64 F N 3.233 123.366 119.950 0.305 0.000 2.605 64 F HA 0.104 4.630 4.527 -0.003 0.000 0.352 64 F C 0.255 176.135 175.800 0.133 0.000 1.236 64 F CA -1.452 56.686 58.000 0.230 0.000 1.267 64 F CB -0.547 38.532 39.000 0.132 0.000 1.632 64 F HN -0.344 nan 8.300 nan 0.000 0.639 65 V N 1.026 121.011 119.914 0.118 0.000 3.369 65 V HA 0.454 4.572 4.120 -0.003 0.000 0.309 65 V C 0.415 176.447 176.094 -0.104 0.000 1.069 65 V CA -1.195 61.103 62.300 -0.004 0.000 1.042 65 V CB 0.594 32.456 31.823 0.064 0.000 1.192 65 V HN 0.441 nan 8.190 nan 0.000 0.447 66 E N 0.548 120.696 120.200 -0.087 0.000 2.467 66 E HA 0.434 4.783 4.350 -0.003 0.000 0.264 66 E C 0.333 176.895 176.600 -0.064 0.000 1.020 66 E CA 1.143 57.497 56.400 -0.076 0.000 0.945 66 E CB 0.318 29.986 29.700 -0.052 0.000 0.942 66 E HN 1.202 nan 8.360 nan 0.000 0.449 67 G N 1.310 110.071 108.800 -0.065 0.000 2.327 67 G HA2 0.256 4.214 3.960 -0.003 0.000 0.291 67 G HA3 0.256 4.214 3.960 -0.003 0.000 0.291 67 G C -1.492 173.265 174.900 -0.238 0.000 1.290 67 G CA -1.062 43.899 45.100 -0.233 0.000 0.857 67 G HN 0.386 nan 8.290 nan 0.000 0.520 68 I N 0.892 121.248 120.570 -0.357 0.000 2.362 68 I HA 0.459 4.628 4.170 -0.003 0.000 0.289 68 I C -0.951 174.999 176.117 -0.277 0.000 0.994 68 I CA -0.646 60.528 61.300 -0.210 0.000 1.158 68 I CB 1.379 39.303 38.000 -0.127 0.000 1.315 68 I HN 0.391 nan 8.210 nan 0.000 0.451 69 Y N 5.067 125.189 120.300 -0.296 0.000 2.487 69 Y HA 0.500 5.049 4.550 -0.002 0.000 0.337 69 Y C 0.063 175.837 175.900 -0.211 0.000 1.076 69 Y CA -0.786 57.156 58.100 -0.263 0.000 1.115 69 Y CB 1.725 39.819 38.460 -0.610 0.000 1.235 69 Y HN 0.374 nan 8.280 nan 0.000 0.468 70 K N 1.903 122.335 120.400 0.053 0.000 2.426 70 K HA 0.663 4.981 4.320 -0.003 0.000 0.254 70 K C -2.048 174.604 176.600 0.086 0.000 0.936 70 K CA -0.592 55.634 56.287 -0.101 0.000 0.801 70 K CB 1.315 33.420 32.500 -0.658 0.000 1.139 70 K HN 0.536 nan 8.250 nan 0.000 0.424 71 V N 3.905 123.897 119.914 0.131 0.000 2.350 71 V HA 0.266 4.384 4.120 -0.003 0.000 0.276 71 V C -0.344 175.783 176.094 0.055 0.000 1.028 71 V CA -0.648 61.720 62.300 0.112 0.000 0.860 71 V CB 1.090 33.008 31.823 0.158 0.000 0.990 71 V HN 0.814 nan 8.190 nan 0.000 0.453 72 E N 4.475 124.698 120.200 0.037 0.000 2.151 72 E HA 0.583 4.931 4.350 -0.003 0.000 0.275 72 E C -1.153 175.438 176.600 -0.015 0.000 0.936 72 E CA -0.553 55.831 56.400 -0.027 0.000 0.777 72 E CB 1.468 31.122 29.700 -0.078 0.000 1.108 72 E HN 0.634 nan 8.360 nan 0.000 0.401 73 I N 3.635 124.181 120.570 -0.040 0.000 2.355 73 I HA 0.112 4.280 4.170 -0.003 0.000 0.288 73 I C -0.398 175.708 176.117 -0.019 0.000 0.999 73 I CA -0.653 60.610 61.300 -0.061 0.000 1.163 73 I CB 1.418 39.339 38.000 -0.132 0.000 1.316 73 I HN 0.486 nan 8.210 nan 0.000 0.454 74 D N 4.808 125.216 120.400 0.013 0.000 2.551 74 D HA 0.015 4.653 4.640 -0.003 0.000 0.223 74 D C 1.462 177.791 176.300 0.048 0.000 1.144 74 D CA -0.070 53.969 54.000 0.066 0.000 1.025 74 D CB 0.604 41.460 40.800 0.093 0.000 1.085 74 D HN 0.651 nan 8.370 nan 0.000 0.506 75 T N 0.092 114.677 114.554 0.051 0.000 2.857 75 T HA -0.161 4.188 4.350 -0.003 0.000 0.266 75 T C 1.806 176.640 174.700 0.223 0.000 1.048 75 T CA 0.746 62.886 62.100 0.066 0.000 1.139 75 T CB -0.060 68.883 68.868 0.124 0.000 0.874 75 T HN 0.282 nan 8.240 nan 0.000 0.455 76 K N 1.084 121.618 120.400 0.223 0.000 2.032 76 K HA -0.123 4.196 4.320 -0.003 0.000 0.209 76 K C 2.595 179.303 176.600 0.179 0.000 1.048 76 K CA 1.690 58.109 56.287 0.221 0.000 0.927 76 K CB -0.404 32.176 32.500 0.132 0.000 0.712 76 K HN 0.356 nan 8.250 nan 0.000 0.441 77 S N 0.095 115.871 115.700 0.126 0.000 2.368 77 S HA -0.187 4.282 4.470 -0.003 0.000 0.225 77 S C 1.609 176.255 174.600 0.077 0.000 1.030 77 S CA 1.393 59.648 58.200 0.091 0.000 0.999 77 S CB -0.545 62.699 63.200 0.074 0.000 0.844 77 S HN 0.430 nan 8.310 nan 0.000 0.459 78 Y N 0.901 121.154 120.300 -0.078 0.000 2.081 78 Y HA -0.258 4.291 4.550 -0.003 0.000 0.280 78 Y C 1.917 177.716 175.900 -0.169 0.000 1.163 78 Y CA 1.537 59.514 58.100 -0.204 0.000 1.135 78 Y CB -0.644 37.572 38.460 -0.407 0.000 0.970 78 Y HN 0.309 nan 8.280 nan 0.000 0.498 79 W N 0.725 122.038 121.300 0.023 0.000 2.388 79 W HA -0.140 4.518 4.660 -0.003 0.000 0.294 79 W C 2.361 178.830 176.519 -0.083 0.000 1.212 79 W CA 0.841 58.151 57.345 -0.058 0.000 1.271 79 W CB -0.085 29.417 29.460 0.070 0.000 1.126 79 W HN -0.139 nan 8.180 nan 0.000 0.535 80 K N 0.224 120.724 120.400 0.166 0.000 2.057 80 K HA -0.090 4.228 4.320 -0.003 0.000 0.207 80 K C 2.056 178.669 176.600 0.022 0.000 1.049 80 K CA 1.443 57.782 56.287 0.087 0.000 0.931 80 K CB -1.052 31.492 32.500 0.073 0.000 0.714 80 K HN 0.134 nan 8.250 nan 0.000 0.440 81 A N 1.000 123.802 122.820 -0.030 0.000 2.216 81 A HA -0.029 4.290 4.320 -0.003 0.000 0.214 81 A C 1.807 179.327 177.584 -0.106 0.000 1.160 81 A CA 0.856 52.853 52.037 -0.067 0.000 0.725 81 A CB -0.404 18.547 19.000 -0.081 0.000 0.784 81 A HN 0.183 nan 8.150 nan 0.000 0.472 82 L N -2.066 119.089 121.223 -0.114 0.000 2.693 82 L HA 0.290 4.629 4.340 -0.003 0.000 0.235 82 L C 1.467 178.348 176.870 0.018 0.000 1.127 82 L CA 0.496 55.288 54.840 -0.081 0.000 0.914 82 L CB 0.219 42.197 42.059 -0.136 0.000 1.193 82 L HN 0.506 nan 8.230 nan 0.000 0.502 83 G N 1.226 110.045 108.800 0.032 0.000 2.141 83 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.231 83 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.231 83 G C -0.154 174.783 174.900 0.063 0.000 0.984 83 G CA -0.191 44.934 45.100 0.042 0.000 0.660 83 G HN 0.227 nan 8.290 nan 0.000 0.525 84 I N 0.638 121.270 120.570 0.104 0.000 2.569 84 I HA 0.576 4.745 4.170 -0.003 0.000 0.296 84 I C 0.536 176.706 176.117 0.089 0.000 1.028 84 I CA -0.836 60.519 61.300 0.093 0.000 1.082 84 I CB 2.243 40.302 38.000 0.099 0.000 1.264 84 I HN 0.034 nan 8.210 nan 0.000 0.429 85 S N 6.905 122.630 115.700 0.041 0.000 2.485 85 S HA 0.423 4.892 4.470 -0.003 0.000 0.312 85 S C -2.056 172.505 174.600 -0.065 0.000 1.102 85 S CA -1.182 57.030 58.200 0.020 0.000 1.066 85 S CB -0.223 62.994 63.200 0.029 0.000 1.102 85 S HN 0.377 nan 8.310 nan 0.000 0.519 86 P HA 0.288 nan 4.420 nan 0.000 0.281 86 P C 0.424 177.533 177.300 -0.320 0.000 1.281 86 P CA -0.720 62.232 63.100 -0.247 0.000 0.811 86 P CB 0.590 32.285 31.700 -0.009 0.000 1.154 87 F N 0.054 119.582 119.950 -0.702 0.000 2.219 87 F HA 0.069 4.594 4.527 -0.003 0.000 0.294 87 F C 0.943 176.487 175.800 -0.426 0.000 1.086 87 F CA 0.900 58.478 58.000 -0.703 0.000 1.330 87 F CB -0.595 37.833 39.000 -0.955 0.000 1.047 87 F HN 0.280 nan 8.300 nan 0.000 0.495 88 H N 0.296 119.333 119.070 -0.055 0.000 2.511 88 H HA 0.172 4.726 4.556 -0.003 0.000 0.346 88 H C 1.225 176.477 175.328 -0.126 0.000 1.128 88 H CA -0.210 55.788 56.048 -0.083 0.000 1.342 88 H CB 0.840 30.698 29.762 0.160 0.000 1.470 88 H HN 0.004 nan 8.280 nan 0.000 0.546 89 E N 1.505 121.634 120.200 -0.117 0.000 2.107 89 E HA -0.070 4.279 4.350 -0.003 0.000 0.191 89 E C 0.307 176.896 176.600 -0.018 0.000 0.982 89 E CA 1.138 57.462 56.400 -0.128 0.000 0.809 89 E CB 0.186 29.736 29.700 -0.249 0.000 0.756 89 E HN 0.751 nan 8.360 nan 0.000 0.459 90 H N -3.373 115.726 119.070 0.048 0.000 2.917 90 H HA 0.636 5.190 4.556 -0.002 0.000 0.299 90 H C -1.339 173.875 175.328 -0.189 0.000 1.418 90 H CA -0.835 55.189 56.048 -0.040 0.000 1.138 90 H CB 0.846 30.583 29.762 -0.042 0.000 1.830 90 H HN -0.058 nan 8.280 nan 0.000 0.514 91 A N 1.053 123.739 122.820 -0.225 0.000 2.304 91 A HA 0.507 4.826 4.320 -0.003 0.000 0.323 91 A C -0.391 177.069 177.584 -0.206 0.000 1.195 91 A CA -0.592 50.993 52.037 -0.752 0.000 0.826 91 A CB 1.167 19.479 19.000 -1.146 0.000 1.184 91 A HN 0.634 nan 8.150 nan 0.000 0.496 92 E N 0.690 120.860 120.200 -0.050 0.000 2.312 92 E HA 0.647 4.996 4.350 -0.003 0.000 0.267 92 E C -1.609 175.063 176.600 0.120 0.000 0.894 92 E CA -0.751 55.699 56.400 0.082 0.000 0.773 92 E CB 2.535 32.323 29.700 0.145 0.000 1.241 92 E HN 0.392 nan 8.360 nan 0.000 0.432 93 V N 2.341 122.332 119.914 0.129 0.000 2.655 93 V HA 0.293 4.412 4.120 -0.003 0.000 0.301 93 V C -0.892 175.367 176.094 0.274 0.000 1.082 93 V CA -0.790 61.631 62.300 0.202 0.000 0.899 93 V CB 1.838 33.780 31.823 0.198 0.000 1.014 93 V HN 0.389 nan 8.190 nan 0.000 0.429 94 V N 6.353 126.433 119.914 0.278 0.000 2.540 94 V HA 0.790 4.908 4.120 -0.003 0.000 0.302 94 V C -0.683 175.629 176.094 0.363 0.000 1.035 94 V CA -0.521 61.922 62.300 0.239 0.000 0.873 94 V CB 1.543 33.467 31.823 0.168 0.000 0.992 94 V HN 0.850 nan 8.190 nan 0.000 0.428 95 F N 1.033 121.075 119.950 0.155 0.000 2.693 95 F HA 0.728 5.255 4.527 -0.001 0.000 0.309 95 F C -0.477 175.402 175.800 0.132 0.000 1.129 95 F CA -0.884 57.190 58.000 0.123 0.000 0.948 95 F CB 1.340 40.395 39.000 0.092 0.000 1.315 95 F HN 0.238 nan 8.300 nan 0.000 0.447 96 T N 2.115 116.791 114.554 0.204 0.000 2.806 96 T HA 0.730 5.079 4.350 -0.003 0.000 0.290 96 T C -0.204 174.595 174.700 0.164 0.000 0.966 96 T CA -0.071 62.083 62.100 0.089 0.000 1.060 96 T CB 1.071 69.993 68.868 0.089 0.000 0.927 96 T HN 0.925 nan 8.240 nan 0.000 0.485 97 A N 3.230 126.065 122.820 0.026 0.000 2.355 97 A HA 0.695 5.014 4.320 -0.003 0.000 0.324 97 A C 0.500 178.048 177.584 -0.061 0.000 1.117 97 A CA -0.994 51.000 52.037 -0.071 0.000 0.785 97 A CB 0.194 18.853 19.000 -0.567 0.000 1.254 97 A HN 0.957 nan 8.150 nan 0.000 0.453 98 N N 0.452 119.197 118.700 0.075 0.000 2.741 98 N HA -0.195 4.543 4.740 -0.003 0.000 0.250 98 N C 0.123 175.639 175.510 0.009 0.000 1.115 98 N CA 1.040 54.097 53.050 0.012 0.000 0.724 98 N CB -0.672 37.710 38.487 -0.174 0.000 1.090 98 N HN 0.744 nan 8.380 nan 0.000 0.558 99 D N -0.142 120.285 120.400 0.045 0.000 2.269 99 D HA 0.062 4.700 4.640 -0.003 0.000 0.208 99 D C 0.035 176.350 176.300 0.026 0.000 0.963 99 D CA 1.014 55.031 54.000 0.027 0.000 0.864 99 D CB 0.160 40.984 40.800 0.040 0.000 0.936 99 D HN 0.420 nan 8.370 nan 0.000 0.505 100 S N -0.136 115.585 115.700 0.036 0.000 2.384 100 S HA 0.609 5.077 4.470 -0.003 0.000 0.227 100 S C 0.249 174.862 174.600 0.022 0.000 1.257 100 S CA -0.264 57.951 58.200 0.026 0.000 1.249 100 S CB 0.853 64.070 63.200 0.028 0.000 1.018 100 S HN 0.419 nan 8.310 nan 0.000 0.478 101 G N 2.778 111.588 108.800 0.017 0.000 2.699 101 G HA2 -0.067 3.892 3.960 -0.003 0.000 0.686 101 G HA3 -0.067 3.892 3.960 -0.003 0.000 0.686 101 G C -3.452 171.461 174.900 0.022 0.000 1.301 101 G CA -1.308 43.801 45.100 0.016 0.000 0.816 101 G HN 0.240 nan 8.290 nan 0.000 0.595 102 P HA 0.490 nan 4.420 nan 0.000 0.271 102 P C -0.340 176.985 177.300 0.042 0.000 1.218 102 P CA -0.030 63.096 63.100 0.044 0.000 0.780 102 P CB 0.855 32.589 31.700 0.056 0.000 0.901 103 R N 0.391 120.934 120.500 0.072 0.000 2.774 103 R HA 0.735 5.073 4.340 -0.003 0.000 0.272 103 R C -0.026 176.255 176.300 -0.030 0.000 1.000 103 R CA -0.894 55.154 56.100 -0.087 0.000 0.906 103 R CB 1.336 31.438 30.300 -0.330 0.000 1.227 103 R HN 0.489 nan 8.270 nan 0.000 0.468 104 R N 1.364 121.773 120.500 -0.152 0.000 2.346 104 R HA 0.614 4.953 4.340 -0.003 0.000 0.311 104 R C -0.947 175.229 176.300 -0.206 0.000 0.983 104 R CA -0.350 55.736 56.100 -0.024 0.000 0.880 104 R CB 0.420 30.716 30.300 -0.006 0.000 1.100 104 R HN 0.604 nan 8.270 nan 0.000 0.453 105 Y N 0.434 120.784 120.300 0.083 0.000 2.376 105 Y HA 0.495 5.044 4.550 -0.002 0.000 0.340 105 Y C 0.336 176.213 175.900 -0.038 0.000 0.965 105 Y CA -0.705 57.401 58.100 0.010 0.000 1.078 105 Y CB 2.975 41.458 38.460 0.038 0.000 1.193 105 Y HN 0.599 nan 8.280 nan 0.000 0.452 106 T N 5.198 119.786 114.554 0.058 0.000 2.770 106 T HA 0.447 4.795 4.350 -0.003 0.000 0.283 106 T C -0.521 174.163 174.700 -0.025 0.000 0.988 106 T CA -0.533 61.573 62.100 0.010 0.000 0.957 106 T CB 0.396 69.261 68.868 -0.005 0.000 0.930 106 T HN 0.253 nan 8.240 nan 0.000 0.443 107 I N 3.514 124.058 120.570 -0.043 0.000 2.307 107 I HA 0.507 4.676 4.170 -0.003 0.000 0.289 107 I C 0.519 176.607 176.117 -0.049 0.000 1.021 107 I CA -1.077 60.184 61.300 -0.064 0.000 1.224 107 I CB 0.278 38.241 38.000 -0.061 0.000 1.376 107 I HN 0.650 nan 8.210 nan 0.000 0.470 108 A N 5.745 128.543 122.820 -0.037 0.000 2.305 108 A HA 0.907 5.225 4.320 -0.003 0.000 0.322 108 A C -0.206 177.371 177.584 -0.012 0.000 1.187 108 A CA -0.457 51.561 52.037 -0.031 0.000 0.825 108 A CB 1.160 20.147 19.000 -0.021 0.000 1.164 108 A HN 0.798 nan 8.150 nan 0.000 0.498 109 A N 1.621 124.429 122.820 -0.020 0.000 2.414 109 A HA 0.688 5.006 4.320 -0.003 0.000 0.306 109 A C -1.244 176.349 177.584 0.014 0.000 1.054 109 A CA -0.453 51.591 52.037 0.011 0.000 0.724 109 A CB 1.233 20.218 19.000 -0.024 0.000 1.267 109 A HN 1.604 nan 8.150 nan 0.000 0.418 110 L N 2.933 124.200 121.223 0.073 0.000 2.325 110 L HA 0.709 5.048 4.340 -0.003 0.000 0.281 110 L C -1.316 175.652 176.870 0.163 0.000 1.004 110 L CA -0.248 54.644 54.840 0.087 0.000 0.823 110 L CB 0.981 43.091 42.059 0.085 0.000 1.236 110 L HN 0.608 nan 8.230 nan 0.000 0.415 111 L N 4.448 125.781 121.223 0.183 0.000 2.329 111 L HA 0.695 5.034 4.340 -0.003 0.000 0.279 111 L C -0.083 177.131 176.870 0.572 0.000 1.014 111 L CA -0.407 54.651 54.840 0.363 0.000 0.814 111 L CB 1.769 43.989 42.059 0.270 0.000 1.257 111 L HN 0.643 nan 8.230 nan 0.000 0.424 112 S N 1.835 117.851 115.700 0.527 0.000 2.634 112 S HA 0.470 4.938 4.470 -0.003 0.000 0.296 112 S C -2.052 172.566 174.600 0.030 0.000 1.104 112 S CA -1.052 57.335 58.200 0.311 0.000 0.920 112 S CB 2.313 65.611 63.200 0.165 0.000 1.111 112 S HN 0.372 nan 8.310 nan 0.000 0.493 113 P HA -0.048 nan 4.420 nan 0.000 0.216 113 P C 0.063 177.262 177.300 -0.169 0.000 1.150 113 P CA 1.346 64.015 63.100 -0.718 0.000 0.837 113 P CB 0.044 31.392 31.700 -0.586 0.000 0.786 114 Y N -1.902 118.368 120.300 -0.049 0.000 2.584 114 Y HA 0.455 5.004 4.550 -0.002 0.000 0.254 114 Y C 0.743 176.742 175.900 0.164 0.000 1.177 114 Y CA -0.137 57.970 58.100 0.012 0.000 1.216 114 Y CB 0.463 38.829 38.460 -0.156 0.000 1.172 114 Y HN -0.165 nan 8.280 nan 0.000 0.529 115 S N 0.002 115.927 115.700 0.376 0.000 2.550 115 S HA 0.685 5.153 4.470 -0.003 0.000 0.270 115 S C -1.731 173.033 174.600 0.273 0.000 1.145 115 S CA -0.499 57.857 58.200 0.260 0.000 0.852 115 S CB 0.935 64.210 63.200 0.125 0.000 1.119 115 S HN 0.194 nan 8.310 nan 0.000 0.465 116 Y N -0.233 120.094 120.300 0.045 0.000 2.638 116 Y HA 0.833 5.381 4.550 -0.003 0.000 0.335 116 Y C -0.748 175.158 175.900 0.009 0.000 1.155 116 Y CA -0.908 57.209 58.100 0.030 0.000 1.046 116 Y CB 1.058 39.511 38.460 -0.011 0.000 1.303 116 Y HN 0.584 nan 8.280 nan 0.000 0.460 117 S N 0.934 116.748 115.700 0.190 0.000 2.536 117 S HA 0.748 5.217 4.470 -0.003 0.000 0.287 117 S C -1.358 173.349 174.600 0.178 0.000 1.101 117 S CA -0.137 58.123 58.200 0.099 0.000 0.950 117 S CB 1.819 65.053 63.200 0.057 0.000 1.056 117 S HN 1.116 nan 8.310 nan 0.000 0.481 118 T N 1.783 116.419 114.554 0.136 0.000 2.912 118 T HA 0.679 5.027 4.350 -0.003 0.000 0.299 118 T C -1.008 173.723 174.700 0.052 0.000 1.052 118 T CA -0.309 61.856 62.100 0.107 0.000 0.996 118 T CB 1.787 70.740 68.868 0.142 0.000 1.070 118 T HN 0.739 nan 8.240 nan 0.000 0.465 119 T N 1.967 116.534 114.554 0.021 0.000 2.900 119 T HA 0.778 5.126 4.350 -0.003 0.000 0.295 119 T C -1.170 173.512 174.700 -0.029 0.000 1.044 119 T CA -0.392 61.708 62.100 0.001 0.000 0.995 119 T CB 1.243 70.112 68.868 0.001 0.000 1.072 119 T HN 0.963 nan 8.240 nan 0.000 0.473 120 A N 3.094 125.887 122.820 -0.045 0.000 2.318 120 A HA 0.762 5.080 4.320 -0.003 0.000 0.324 120 A C -0.792 176.764 177.584 -0.047 0.000 1.170 120 A CA -0.573 51.419 52.037 -0.074 0.000 0.810 120 A CB 1.261 20.180 19.000 -0.136 0.000 1.198 120 A HN 0.749 nan 8.150 nan 0.000 0.484 121 V N 3.185 123.071 119.914 -0.047 0.000 2.384 121 V HA 0.460 4.579 4.120 -0.003 0.000 0.287 121 V C -0.512 175.527 176.094 -0.090 0.000 1.020 121 V CA -0.377 61.892 62.300 -0.051 0.000 0.850 121 V CB 1.421 33.221 31.823 -0.038 0.000 0.987 121 V HN 0.637 nan 8.190 nan 0.000 0.436 122 V N 4.615 124.451 119.914 -0.129 0.000 2.444 122 V HA 0.672 4.790 4.120 -0.003 0.000 0.294 122 V C 0.152 176.127 176.094 -0.199 0.000 1.022 122 V CA -0.360 61.781 62.300 -0.267 0.000 0.850 122 V CB 1.997 33.650 31.823 -0.283 0.000 0.992 122 V HN 1.004 nan 8.190 nan 0.000 0.426 123 T N 1.103 115.532 114.554 -0.209 0.000 2.916 123 T HA 0.671 5.020 4.350 -0.003 0.000 0.292 123 T C -0.603 174.024 174.700 -0.122 0.000 1.064 123 T CA -0.748 61.275 62.100 -0.128 0.000 1.011 123 T CB 2.591 71.411 68.868 -0.081 0.000 1.152 123 T HN 0.459 nan 8.240 nan 0.000 0.510 124 N N 0.000 118.655 118.700 -0.075 0.000 1.763 124 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 124 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 124 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667