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 3ims_1_B DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESGELHGLTT DATA SEQUENCE EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS GPRRYTIAAL DATA SEQUENCE LSPYSYSTTA VVTN 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.308 177.300 0.013 0.000 1.155 11 P CA 0.000 63.162 63.100 0.104 0.000 0.800 11 P CB 0.000 31.829 31.700 0.214 0.000 0.726 12 L N 1.435 122.552 121.223 -0.176 0.000 2.541 12 L HA 0.637 4.968 4.340 -0.015 0.000 0.266 12 L C -1.239 175.522 176.870 -0.182 0.000 0.966 12 L CA -0.340 54.337 54.840 -0.270 0.000 0.871 12 L CB 1.592 43.242 42.059 -0.682 0.000 1.232 12 L HN -0.048 nan 8.230 nan 0.000 0.408 13 M N 4.199 123.717 119.600 -0.136 0.000 2.602 13 M HA 0.738 5.209 4.480 -0.015 0.000 0.312 13 M C -1.136 175.051 176.300 -0.188 0.000 1.181 13 M CA -0.989 54.190 55.300 -0.202 0.000 0.910 13 M CB 2.529 34.989 32.600 -0.233 0.000 1.723 13 M HN 0.246 nan 8.290 nan 0.000 0.459 14 V N 1.518 121.296 119.914 -0.226 0.000 2.680 14 V HA 0.593 4.704 4.120 -0.015 0.000 0.309 14 V C -0.788 175.192 176.094 -0.190 0.000 1.052 14 V CA -0.786 61.410 62.300 -0.172 0.000 0.908 14 V CB 2.190 33.926 31.823 -0.144 0.000 1.001 14 V HN 0.762 nan 8.190 nan 0.000 0.431 15 K N 2.756 123.070 120.400 -0.143 0.000 2.482 15 K HA 0.808 5.119 4.320 -0.015 0.000 0.251 15 K C -1.982 174.550 176.600 -0.112 0.000 0.936 15 K CA -0.461 55.750 56.287 -0.126 0.000 0.791 15 K CB 2.288 34.729 32.500 -0.099 0.000 1.213 15 K HN 0.487 nan 8.250 nan 0.000 0.428 16 V N 5.296 125.133 119.914 -0.128 0.000 2.588 16 V HA 0.518 4.629 4.120 -0.015 0.000 0.304 16 V C -0.615 175.390 176.094 -0.148 0.000 1.042 16 V CA -0.891 61.316 62.300 -0.155 0.000 0.877 16 V CB 1.546 33.229 31.823 -0.233 0.000 0.996 16 V HN 0.686 nan 8.190 nan 0.000 0.425 17 L N 2.952 124.108 121.223 -0.111 0.000 2.341 17 L HA 0.679 5.010 4.340 -0.015 0.000 0.267 17 L C -0.941 175.903 176.870 -0.044 0.000 1.009 17 L CA -0.586 54.216 54.840 -0.063 0.000 0.819 17 L CB 2.374 44.426 42.059 -0.011 0.000 1.323 17 L HN 0.584 nan 8.230 nan 0.000 0.425 18 D N 0.978 121.386 120.400 0.014 0.000 2.381 18 D HA 0.391 5.022 4.640 -0.015 0.000 0.235 18 D C 0.299 176.711 176.300 0.188 0.000 1.068 18 D CA -0.378 53.695 54.000 0.121 0.000 0.832 18 D CB 2.291 43.177 40.800 0.143 0.000 1.101 18 D HN 0.599 nan 8.370 nan 0.000 0.515 19 A N 3.249 126.221 122.820 0.253 0.000 2.169 19 A HA 0.060 4.371 4.320 -0.015 0.000 0.212 19 A C 1.786 179.489 177.584 0.199 0.000 1.153 19 A CA 0.456 52.611 52.037 0.197 0.000 0.756 19 A CB 0.165 19.275 19.000 0.184 0.000 0.813 19 A HN 0.472 nan 8.150 nan 0.000 0.471 20 V N -0.502 119.585 119.914 0.288 0.000 2.426 20 V HA -0.075 4.036 4.120 -0.015 0.000 0.242 20 V C 2.378 178.583 176.094 0.184 0.000 1.036 20 V CA 1.644 64.084 62.300 0.232 0.000 1.044 20 V CB -0.538 31.471 31.823 0.310 0.000 0.688 20 V HN 0.505 nan 8.190 nan 0.000 0.462 21 R N 0.201 120.824 120.500 0.204 0.000 2.254 21 R HA 0.257 4.588 4.340 -0.015 0.000 0.195 21 R C 1.393 177.756 176.300 0.105 0.000 0.957 21 R CA 0.651 56.835 56.100 0.141 0.000 1.024 21 R CB 0.100 30.486 30.300 0.143 0.000 0.952 21 R HN 0.543 nan 8.270 nan 0.000 0.484 22 G N 2.003 110.868 108.800 0.110 0.000 2.324 22 G HA2 -0.275 3.676 3.960 -0.015 0.000 0.292 22 G HA3 -0.275 3.676 3.960 -0.015 0.000 0.292 22 G C -0.204 174.734 174.900 0.063 0.000 1.079 22 G CA 0.509 45.656 45.100 0.078 0.000 1.026 22 G HN 0.449 nan 8.290 nan 0.000 0.506 23 S N -1.625 114.115 115.700 0.067 0.000 2.596 23 S HA 0.873 5.334 4.470 -0.015 0.000 0.270 23 S C -3.082 171.537 174.600 0.031 0.000 1.155 23 S CA -1.408 56.822 58.200 0.050 0.000 0.827 23 S CB 2.847 66.085 63.200 0.063 0.000 1.130 23 S HN 0.115 nan 8.310 nan 0.000 0.467 24 P HA 0.345 nan 4.420 nan 0.000 0.268 24 P C -0.958 176.325 177.300 -0.028 0.000 1.208 24 P CA -0.145 62.944 63.100 -0.017 0.000 0.777 24 P CB 0.222 31.914 31.700 -0.014 0.000 0.875 25 A N 3.745 126.487 122.820 -0.130 0.000 2.391 25 A HA 0.405 4.716 4.320 -0.015 0.000 0.316 25 A C 0.099 177.582 177.584 -0.169 0.000 1.381 25 A CA -0.476 51.392 52.037 -0.281 0.000 0.998 25 A CB -0.854 17.697 19.000 -0.748 0.000 1.147 25 A HN 0.441 nan 8.150 nan 0.000 0.545 26 I N 2.065 122.656 120.570 0.035 0.000 2.440 26 I HA 0.197 4.358 4.170 -0.015 0.000 0.294 26 I C 0.233 176.390 176.117 0.067 0.000 0.995 26 I CA -0.558 60.762 61.300 0.034 0.000 1.306 26 I CB 0.799 38.826 38.000 0.046 0.000 1.407 26 I HN 0.704 nan 8.210 nan 0.000 0.501 27 N N 2.446 121.153 118.700 0.012 0.000 2.754 27 N HA -0.133 4.598 4.740 -0.015 0.000 0.248 27 N C -0.783 174.742 175.510 0.024 0.000 1.093 27 N CA 0.365 53.423 53.050 0.014 0.000 0.699 27 N CB -1.091 37.412 38.487 0.028 0.000 1.016 27 N HN 0.272 nan 8.380 nan 0.000 0.552 28 V N 0.467 120.359 119.914 -0.036 0.000 2.498 28 V HA 0.554 4.666 4.120 -0.015 0.000 0.279 28 V C 1.070 177.121 176.094 -0.071 0.000 1.048 28 V CA -0.716 61.542 62.300 -0.070 0.000 0.967 28 V CB 1.539 33.219 31.823 -0.237 0.000 0.988 28 V HN 0.375 nan 8.190 nan 0.000 0.473 29 A N 5.292 128.091 122.820 -0.035 0.000 2.401 29 A HA 0.639 4.951 4.320 -0.015 0.000 0.259 29 A C -0.398 177.150 177.584 -0.060 0.000 1.103 29 A CA -0.215 51.790 52.037 -0.053 0.000 0.789 29 A CB 0.468 19.484 19.000 0.025 0.000 1.035 29 A HN 0.719 nan 8.150 nan 0.000 0.491 30 V N 4.608 124.422 119.914 -0.166 0.000 2.577 30 V HA 0.372 4.483 4.120 -0.015 0.000 0.303 30 V C -0.642 175.268 176.094 -0.307 0.000 1.042 30 V CA -0.588 61.628 62.300 -0.141 0.000 0.872 30 V CB 1.622 33.363 31.823 -0.137 0.000 0.998 30 V HN 0.959 nan 8.190 nan 0.000 0.423 31 H N 2.992 121.985 119.070 -0.129 0.000 2.489 31 H HA 0.622 5.169 4.556 -0.015 0.000 0.343 31 H C -1.050 174.086 175.328 -0.320 0.000 1.086 31 H CA -0.494 55.390 56.048 -0.273 0.000 1.198 31 H CB 2.541 32.116 29.762 -0.311 0.000 1.490 31 H HN 0.408 nan 8.280 nan 0.000 0.504 32 V N 4.714 124.463 119.914 -0.275 0.000 2.483 32 V HA 0.344 4.456 4.120 -0.015 0.000 0.295 32 V C -0.477 175.461 176.094 -0.260 0.000 1.035 32 V CA -0.576 61.665 62.300 -0.099 0.000 0.896 32 V CB 0.989 32.894 31.823 0.138 0.000 0.986 32 V HN 0.479 nan 8.190 nan 0.000 0.447 33 F N 2.608 122.669 119.950 0.185 0.000 2.577 33 F HA 0.718 5.236 4.527 -0.015 0.000 0.318 33 F C 0.152 176.071 175.800 0.197 0.000 1.065 33 F CA -0.810 57.323 58.000 0.222 0.000 0.929 33 F CB 1.992 41.080 39.000 0.147 0.000 1.237 33 F HN 0.301 nan 8.300 nan 0.000 0.468 34 R N 1.687 122.380 120.500 0.321 0.000 2.562 34 R HA 0.383 4.714 4.340 -0.015 0.000 0.298 34 R C -0.858 175.449 176.300 0.012 0.000 0.961 34 R CA -0.900 55.123 56.100 -0.129 0.000 0.881 34 R CB 1.479 31.535 30.300 -0.406 0.000 1.159 34 R HN 0.678 nan 8.270 nan 0.000 0.450 35 K N 2.509 122.766 120.400 -0.238 0.000 2.339 35 K HA 0.261 4.573 4.320 -0.015 0.000 0.286 35 K C -0.682 175.702 176.600 -0.361 0.000 1.050 35 K CA -0.104 55.850 56.287 -0.555 0.000 0.956 35 K CB 1.071 33.092 32.500 -0.797 0.000 0.990 35 K HN 0.664 nan 8.250 nan 0.000 0.475 36 A N 3.101 125.733 122.820 -0.314 0.000 2.257 36 A HA 0.481 4.793 4.320 -0.015 0.000 0.289 36 A C 1.015 178.477 177.584 -0.203 0.000 1.095 36 A CA 0.219 52.138 52.037 -0.196 0.000 0.836 36 A CB 0.768 19.692 19.000 -0.127 0.000 1.111 36 A HN 0.906 nan 8.150 nan 0.000 0.497 37 A N 0.067 122.803 122.820 -0.139 0.000 1.972 37 A HA -0.113 4.198 4.320 -0.015 0.000 0.219 37 A C 1.210 178.719 177.584 -0.125 0.000 1.169 37 A CA 2.025 53.989 52.037 -0.122 0.000 0.635 37 A CB -0.648 18.302 19.000 -0.084 0.000 0.810 37 A HN 0.859 nan 8.150 nan 0.000 0.446 38 D N -1.547 118.778 120.400 -0.124 0.000 2.325 38 D HA 0.079 4.710 4.640 -0.015 0.000 0.234 38 D C -0.319 175.884 176.300 -0.162 0.000 1.122 38 D CA 0.430 54.359 54.000 -0.118 0.000 0.850 38 D CB -0.399 40.348 40.800 -0.088 0.000 0.921 38 D HN 0.314 nan 8.370 nan 0.000 0.513 39 D N -0.316 119.945 120.400 -0.231 0.000 3.076 39 D HA -0.162 4.469 4.640 -0.015 0.000 0.218 39 D C 0.041 176.080 176.300 -0.434 0.000 1.156 39 D CA 1.459 55.258 54.000 -0.335 0.000 0.921 39 D CB -1.928 38.727 40.800 -0.242 0.000 1.113 39 D HN 0.601 nan 8.370 nan 0.000 0.418 40 T N -3.357 110.988 114.554 -0.349 0.000 2.881 40 T HA 0.494 4.836 4.350 -0.015 0.000 0.278 40 T C 0.108 174.555 174.700 -0.422 0.000 0.982 40 T CA -0.645 61.269 62.100 -0.310 0.000 0.989 40 T CB 1.275 70.070 68.868 -0.121 0.000 1.058 40 T HN 0.165 nan 8.240 nan 0.000 0.529 41 W N 1.532 122.785 121.300 -0.078 0.000 2.314 41 W HA 0.397 5.048 4.660 -0.015 0.000 0.310 41 W C 0.310 176.867 176.519 0.063 0.000 1.075 41 W CA -0.776 56.531 57.345 -0.064 0.000 1.253 41 W CB 0.841 30.142 29.460 -0.264 0.000 1.238 41 W HN 0.818 nan 8.180 nan 0.000 0.440 42 E N 4.035 124.450 120.200 0.359 0.000 2.175 42 E HA 0.483 4.824 4.350 -0.015 0.000 0.278 42 E C -2.540 174.341 176.600 0.467 0.000 0.969 42 E CA -2.440 54.158 56.400 0.330 0.000 0.796 42 E CB 1.363 31.174 29.700 0.183 0.000 1.104 42 E HN 0.039 nan 8.360 nan 0.000 0.395 43 P HA -0.043 nan 4.420 nan 0.000 0.267 43 P C -1.149 176.274 177.300 0.205 0.000 1.200 43 P CA 0.084 63.308 63.100 0.206 0.000 0.772 43 P CB 0.283 32.064 31.700 0.135 0.000 0.855 44 F N 2.297 122.214 119.950 -0.055 0.000 2.496 44 F HA 0.601 5.119 4.527 -0.014 0.000 0.274 44 F C -0.160 175.621 175.800 -0.032 0.000 0.924 44 F CA 0.542 58.555 58.000 0.021 0.000 1.147 44 F CB 0.376 39.457 39.000 0.135 0.000 0.969 44 F HN 0.395 nan 8.300 nan 0.000 0.749 45 A N -0.166 122.609 122.820 -0.075 0.000 2.586 45 A HA 0.681 4.992 4.320 -0.015 0.000 0.291 45 A C -1.141 176.332 177.584 -0.185 0.000 1.062 45 A CA 0.099 52.025 52.037 -0.185 0.000 0.666 45 A CB 0.658 19.538 19.000 -0.200 0.000 1.281 45 A HN 0.605 nan 8.150 nan 0.000 0.421 46 S N -0.831 114.737 115.700 -0.219 0.000 2.611 46 S HA 0.978 5.440 4.470 -0.015 0.000 0.268 46 S C -0.192 174.255 174.600 -0.254 0.000 1.156 46 S CA -0.001 58.010 58.200 -0.314 0.000 0.817 46 S CB 1.074 63.966 63.200 -0.513 0.000 1.122 46 S HN 2.700 nan 8.310 nan 0.000 0.466 47 G N 0.245 108.879 108.800 -0.276 0.000 2.428 47 G HA2 0.555 4.506 3.960 -0.015 0.000 0.304 47 G HA3 0.555 4.506 3.960 -0.015 0.000 0.304 47 G C -2.362 172.433 174.900 -0.175 0.000 1.303 47 G CA -0.851 44.135 45.100 -0.189 0.000 0.825 47 G HN 0.630 nan 8.290 nan 0.000 0.484 48 K N 0.901 121.230 120.400 -0.119 0.000 2.316 48 K HA 0.573 4.884 4.320 -0.015 0.000 0.251 48 K C 0.122 176.673 176.600 -0.082 0.000 0.934 48 K CA -0.507 55.722 56.287 -0.095 0.000 0.802 48 K CB 1.897 34.358 32.500 -0.065 0.000 1.171 48 K HN 0.905 nan 8.250 nan 0.000 0.426 49 T N -0.936 113.565 114.554 -0.089 0.000 2.932 49 T HA 0.084 4.425 4.350 -0.015 0.000 0.312 49 T C 0.918 175.589 174.700 -0.049 0.000 1.071 49 T CA -0.483 61.567 62.100 -0.084 0.000 1.128 49 T CB 0.572 69.372 68.868 -0.114 0.000 0.984 49 T HN 0.554 nan 8.240 nan 0.000 0.549 50 S N 1.613 117.295 115.700 -0.031 0.000 2.652 50 S HA 0.227 4.688 4.470 -0.015 0.000 0.267 50 S C 1.164 175.759 174.600 -0.008 0.000 1.201 50 S CA -0.853 57.342 58.200 -0.009 0.000 0.996 50 S CB 0.415 63.625 63.200 0.016 0.000 1.054 50 S HN 0.744 nan 8.310 nan 0.000 0.561 51 E N 0.739 120.939 120.200 0.000 0.000 2.267 51 E HA -0.102 4.239 4.350 -0.015 0.000 0.197 51 E C 1.920 178.522 176.600 0.003 0.000 0.998 51 E CA 1.416 57.818 56.400 0.003 0.000 0.830 51 E CB -0.391 29.312 29.700 0.004 0.000 0.751 51 E HN 0.775 nan 8.360 nan 0.000 0.491 52 S N -1.194 114.509 115.700 0.005 0.000 2.575 52 S HA 0.236 4.697 4.470 -0.015 0.000 0.215 52 S C 1.480 176.074 174.600 -0.011 0.000 0.966 52 S CA 0.492 58.696 58.200 0.006 0.000 0.911 52 S CB 0.498 63.712 63.200 0.024 0.000 0.780 52 S HN 0.263 nan 8.310 nan 0.000 0.514 53 G N 0.505 109.287 108.800 -0.030 0.000 2.143 53 G HA2 -0.225 3.726 3.960 -0.015 0.000 0.249 53 G HA3 -0.225 3.726 3.960 -0.015 0.000 0.249 53 G C -0.292 174.556 174.900 -0.086 0.000 0.981 53 G CA 0.201 45.260 45.100 -0.068 0.000 0.665 53 G HN 0.612 nan 8.290 nan 0.000 0.528 54 E N -0.978 119.184 120.200 -0.062 0.000 2.221 54 E HA 0.718 5.059 4.350 -0.015 0.000 0.268 54 E C -0.908 175.611 176.600 -0.135 0.000 0.933 54 E CA -1.068 55.259 56.400 -0.122 0.000 0.809 54 E CB 2.205 31.875 29.700 -0.050 0.000 1.190 54 E HN 0.201 nan 8.360 nan 0.000 0.406 55 L N 2.835 123.900 121.223 -0.263 0.000 2.406 55 L HA 0.308 4.639 4.340 -0.015 0.000 0.270 55 L C -1.371 175.312 176.870 -0.313 0.000 0.982 55 L CA -0.273 54.447 54.840 -0.200 0.000 0.843 55 L CB 0.815 42.776 42.059 -0.163 0.000 1.225 55 L HN 0.571 nan 8.230 nan 0.000 0.412 56 H N 3.075 122.102 119.070 -0.071 0.000 2.676 56 H HA 0.591 5.139 4.556 -0.014 0.000 0.352 56 H C 0.694 175.976 175.328 -0.076 0.000 1.193 56 H CA -0.097 55.910 56.048 -0.068 0.000 1.243 56 H CB 1.995 31.725 29.762 -0.054 0.000 1.751 56 H HN 0.777 nan 8.280 nan 0.000 0.567 57 G N 0.779 109.614 108.800 0.058 0.000 2.143 57 G HA2 -0.265 3.687 3.960 -0.015 0.000 0.248 57 G HA3 -0.265 3.687 3.960 -0.015 0.000 0.248 57 G C 1.066 175.932 174.900 -0.058 0.000 0.991 57 G CA 0.575 45.672 45.100 -0.004 0.000 0.689 57 G HN 0.525 nan 8.290 nan 0.000 0.522 58 L N -1.018 120.153 121.223 -0.087 0.000 2.017 58 L HA 0.156 4.488 4.340 -0.015 0.000 0.208 58 L C 1.844 178.625 176.870 -0.148 0.000 1.073 58 L CA 2.147 56.913 54.840 -0.122 0.000 0.745 58 L CB -0.179 41.804 42.059 -0.128 0.000 0.894 58 L HN 0.484 nan 8.230 nan 0.000 0.432 59 T N -2.486 111.991 114.554 -0.128 0.000 2.647 59 T HA 0.463 4.804 4.350 -0.015 0.000 0.295 59 T C -0.882 173.792 174.700 -0.044 0.000 1.126 59 T CA -0.128 61.907 62.100 -0.109 0.000 1.040 59 T CB 1.690 70.538 68.868 -0.034 0.000 1.472 59 T HN 0.209 nan 8.240 nan 0.000 0.500 60 T N -1.076 113.494 114.554 0.026 0.000 2.916 60 T HA 0.544 4.885 4.350 -0.015 0.000 0.292 60 T C 0.813 175.599 174.700 0.143 0.000 1.064 60 T CA -0.663 61.473 62.100 0.060 0.000 1.011 60 T CB 1.664 70.558 68.868 0.043 0.000 1.152 60 T HN 0.623 nan 8.240 nan 0.000 0.510 61 E N 0.349 120.629 120.200 0.132 0.000 2.097 61 E HA -0.191 4.151 4.350 -0.015 0.000 0.196 61 E C 1.891 178.593 176.600 0.170 0.000 1.000 61 E CA 1.591 58.095 56.400 0.173 0.000 0.804 61 E CB 0.007 29.783 29.700 0.127 0.000 0.740 61 E HN 0.713 nan 8.360 nan 0.000 0.454 62 E N 0.406 120.682 120.200 0.126 0.000 2.077 62 E HA -0.230 4.111 4.350 -0.015 0.000 0.193 62 E C 2.075 178.767 176.600 0.153 0.000 0.989 62 E CA 0.956 57.423 56.400 0.112 0.000 0.800 62 E CB -0.045 29.702 29.700 0.077 0.000 0.746 62 E HN 0.303 nan 8.360 nan 0.000 0.452 63 E N -0.055 120.260 120.200 0.192 0.000 2.216 63 E HA -0.115 4.226 4.350 -0.015 0.000 0.192 63 E C 0.279 177.166 176.600 0.479 0.000 0.988 63 E CA 0.033 56.596 56.400 0.271 0.000 0.834 63 E CB 0.112 29.920 29.700 0.180 0.000 0.772 63 E HN 0.004 nan 8.360 nan 0.000 0.479 64 F N 3.238 123.338 119.950 0.251 0.000 2.626 64 F HA 0.161 4.678 4.527 -0.015 0.000 0.353 64 F C -0.074 175.798 175.800 0.120 0.000 1.230 64 F CA -1.133 56.987 58.000 0.200 0.000 1.298 64 F CB -0.255 38.798 39.000 0.087 0.000 1.670 64 F HN -0.214 nan 8.300 nan 0.000 0.633 65 V N 0.751 120.710 119.914 0.075 0.000 3.083 65 V HA 0.379 4.490 4.120 -0.015 0.000 0.306 65 V C 0.478 176.491 176.094 -0.136 0.000 1.077 65 V CA -1.124 61.160 62.300 -0.026 0.000 1.073 65 V CB 0.707 32.556 31.823 0.044 0.000 1.081 65 V HN 0.461 nan 8.190 nan 0.000 0.474 66 E N 1.060 121.193 120.200 -0.111 0.000 2.467 66 E HA 0.455 4.796 4.350 -0.015 0.000 0.264 66 E C 0.389 176.939 176.600 -0.082 0.000 1.020 66 E CA 1.061 57.402 56.400 -0.098 0.000 0.945 66 E CB 0.480 30.147 29.700 -0.054 0.000 0.942 66 E HN 1.265 nan 8.360 nan 0.000 0.449 67 G N 1.108 109.857 108.800 -0.084 0.000 2.341 67 G HA2 0.159 4.110 3.960 -0.015 0.000 0.293 67 G HA3 0.159 4.110 3.960 -0.015 0.000 0.293 67 G C -1.337 173.419 174.900 -0.239 0.000 1.298 67 G CA -1.100 43.867 45.100 -0.220 0.000 0.868 67 G HN 0.389 nan 8.290 nan 0.000 0.540 68 I N 0.747 121.112 120.570 -0.342 0.000 2.331 68 I HA 0.488 4.649 4.170 -0.015 0.000 0.292 68 I C -0.739 175.155 176.117 -0.372 0.000 0.998 68 I CA -0.565 60.592 61.300 -0.238 0.000 1.267 68 I CB 1.103 39.038 38.000 -0.109 0.000 1.386 68 I HN 0.405 nan 8.210 nan 0.000 0.476 69 Y N 4.949 125.034 120.300 -0.358 0.000 2.524 69 Y HA 0.484 5.025 4.550 -0.015 0.000 0.344 69 Y C -0.076 175.651 175.900 -0.289 0.000 1.012 69 Y CA -0.895 57.000 58.100 -0.341 0.000 1.068 69 Y CB 1.903 39.956 38.460 -0.679 0.000 1.249 69 Y HN 0.375 nan 8.280 nan 0.000 0.468 70 K N 2.049 122.445 120.400 -0.007 0.000 2.413 70 K HA 0.674 4.986 4.320 -0.015 0.000 0.257 70 K C -2.036 174.620 176.600 0.094 0.000 0.946 70 K CA -0.584 55.615 56.287 -0.147 0.000 0.823 70 K CB 1.335 33.355 32.500 -0.800 0.000 1.109 70 K HN 0.542 nan 8.250 nan 0.000 0.427 71 V N 4.334 124.330 119.914 0.137 0.000 2.350 71 V HA 0.229 4.340 4.120 -0.015 0.000 0.276 71 V C -0.229 175.907 176.094 0.070 0.000 1.028 71 V CA -0.627 61.750 62.300 0.129 0.000 0.860 71 V CB 1.088 33.002 31.823 0.152 0.000 0.990 71 V HN 0.806 nan 8.190 nan 0.000 0.453 72 E N 5.796 126.045 120.200 0.083 0.000 2.133 72 E HA 0.517 4.858 4.350 -0.015 0.000 0.274 72 E C -1.215 175.397 176.600 0.020 0.000 0.930 72 E CA -0.602 55.810 56.400 0.020 0.000 0.770 72 E CB 1.254 30.956 29.700 0.004 0.000 1.104 72 E HN 0.659 nan 8.360 nan 0.000 0.403 73 I N 3.902 124.460 120.570 -0.020 0.000 2.339 73 I HA 0.156 4.318 4.170 -0.015 0.000 0.290 73 I C -0.482 175.633 176.117 -0.003 0.000 0.994 73 I CA -0.853 60.419 61.300 -0.047 0.000 1.191 73 I CB 1.476 39.398 38.000 -0.130 0.000 1.343 73 I HN 0.413 nan 8.210 nan 0.000 0.458 74 D N 5.007 125.422 120.400 0.025 0.000 2.608 74 D HA 0.033 4.664 4.640 -0.015 0.000 0.224 74 D C 1.615 177.953 176.300 0.062 0.000 1.123 74 D CA 0.075 54.120 54.000 0.074 0.000 1.030 74 D CB 0.632 41.489 40.800 0.094 0.000 1.093 74 D HN 0.632 nan 8.370 nan 0.000 0.497 75 T N -1.719 112.877 114.554 0.069 0.000 2.867 75 T HA -0.176 4.166 4.350 -0.015 0.000 0.268 75 T C 1.748 176.589 174.700 0.234 0.000 1.057 75 T CA 0.672 62.826 62.100 0.090 0.000 1.136 75 T CB 0.222 69.178 68.868 0.147 0.000 0.874 75 T HN 0.190 nan 8.240 nan 0.000 0.466 76 K N 1.078 121.618 120.400 0.234 0.000 2.026 76 K HA -0.076 4.235 4.320 -0.015 0.000 0.208 76 K C 2.549 179.266 176.600 0.196 0.000 1.048 76 K CA 1.536 57.969 56.287 0.244 0.000 0.929 76 K CB -0.319 32.269 32.500 0.147 0.000 0.713 76 K HN 0.354 nan 8.250 nan 0.000 0.439 77 S N 0.032 115.813 115.700 0.135 0.000 2.382 77 S HA -0.165 4.296 4.470 -0.015 0.000 0.228 77 S C 1.565 176.209 174.600 0.073 0.000 1.027 77 S CA 1.154 59.411 58.200 0.094 0.000 0.991 77 S CB -0.462 62.783 63.200 0.075 0.000 0.823 77 S HN 0.424 nan 8.310 nan 0.000 0.469 78 Y N 0.994 121.248 120.300 -0.077 0.000 2.097 78 Y HA -0.207 4.333 4.550 -0.016 0.000 0.282 78 Y C 1.862 177.650 175.900 -0.186 0.000 1.152 78 Y CA 1.356 59.329 58.100 -0.211 0.000 1.136 78 Y CB -0.604 37.613 38.460 -0.405 0.000 0.975 78 Y HN 0.274 nan 8.280 nan 0.000 0.498 79 W N 0.677 121.998 121.300 0.034 0.000 2.358 79 W HA -0.130 4.523 4.660 -0.011 0.000 0.303 79 W C 2.407 178.885 176.519 -0.068 0.000 1.208 79 W CA 1.315 58.637 57.345 -0.038 0.000 1.274 79 W CB -0.200 29.313 29.460 0.089 0.000 1.138 79 W HN -0.083 nan 8.180 nan 0.000 0.515 80 K N 0.133 120.639 120.400 0.177 0.000 2.097 80 K HA -0.111 4.200 4.320 -0.015 0.000 0.206 80 K C 2.212 178.828 176.600 0.026 0.000 1.049 80 K CA 1.414 57.760 56.287 0.097 0.000 0.933 80 K CB -0.507 32.043 32.500 0.084 0.000 0.717 80 K HN 0.097 nan 8.250 nan 0.000 0.442 81 A N 0.739 123.535 122.820 -0.039 0.000 2.067 81 A HA -0.062 4.249 4.320 -0.015 0.000 0.219 81 A C 1.767 179.293 177.584 -0.096 0.000 1.158 81 A CA 1.069 53.061 52.037 -0.074 0.000 0.661 81 A CB -0.342 18.595 19.000 -0.105 0.000 0.801 81 A HN 0.185 nan 8.150 nan 0.000 0.452 82 L N -1.319 119.831 121.223 -0.122 0.000 2.592 82 L HA 0.235 4.566 4.340 -0.015 0.000 0.227 82 L C 1.501 178.383 176.870 0.020 0.000 1.127 82 L CA 0.439 55.233 54.840 -0.076 0.000 0.884 82 L CB -0.103 41.883 42.059 -0.121 0.000 1.065 82 L HN 0.526 nan 8.230 nan 0.000 0.457 83 G N 1.285 110.107 108.800 0.036 0.000 2.160 83 G HA2 -0.279 3.673 3.960 -0.015 0.000 0.244 83 G HA3 -0.279 3.673 3.960 -0.015 0.000 0.244 83 G C -0.014 174.933 174.900 0.079 0.000 1.022 83 G CA -0.003 45.127 45.100 0.051 0.000 0.741 83 G HN 0.313 nan 8.290 nan 0.000 0.508 84 I N 0.533 121.181 120.570 0.130 0.000 2.474 84 I HA 0.465 4.626 4.170 -0.015 0.000 0.294 84 I C 0.550 176.739 176.117 0.119 0.000 1.005 84 I CA -0.808 60.568 61.300 0.128 0.000 1.113 84 I CB 2.103 40.224 38.000 0.201 0.000 1.289 84 I HN 0.103 nan 8.210 nan 0.000 0.436 85 S N 7.593 123.332 115.700 0.065 0.000 2.422 85 S HA 0.427 4.888 4.470 -0.015 0.000 0.283 85 S C -2.239 172.378 174.600 0.027 0.000 1.163 85 S CA -1.087 57.154 58.200 0.069 0.000 1.054 85 S CB 0.195 63.446 63.200 0.085 0.000 0.967 85 S HN 0.351 nan 8.310 nan 0.000 0.499 86 P HA 0.332 nan 4.420 nan 0.000 0.287 86 P C 0.160 177.307 177.300 -0.255 0.000 1.290 86 P CA -0.746 62.270 63.100 -0.139 0.000 0.889 86 P CB 0.940 32.699 31.700 0.097 0.000 1.190 87 F N 0.880 120.401 119.950 -0.715 0.000 2.188 87 F HA 0.115 4.641 4.527 -0.003 0.000 0.289 87 F C 0.874 176.387 175.800 -0.478 0.000 1.082 87 F CA 0.919 58.396 58.000 -0.872 0.000 1.282 87 F CB -0.695 37.448 39.000 -1.429 0.000 1.060 87 F HN 0.291 nan 8.300 nan 0.000 0.493 88 H N 0.677 119.625 119.070 -0.204 0.000 2.562 88 H HA 0.149 4.695 4.556 -0.018 0.000 0.352 88 H C 1.254 176.484 175.328 -0.163 0.000 1.125 88 H CA -0.002 55.922 56.048 -0.205 0.000 1.379 88 H CB 0.713 30.519 29.762 0.073 0.000 1.464 88 H HN 0.086 nan 8.280 nan 0.000 0.563 89 E N 1.285 121.413 120.200 -0.121 0.000 2.072 89 E HA -0.072 4.270 4.350 -0.015 0.000 0.190 89 E C -0.030 176.596 176.600 0.044 0.000 0.982 89 E CA 1.232 57.580 56.400 -0.086 0.000 0.803 89 E CB 0.067 29.658 29.700 -0.182 0.000 0.755 89 E HN 0.801 nan 8.360 nan 0.000 0.453 90 H N -3.279 115.821 119.070 0.050 0.000 2.967 90 H HA 0.661 5.210 4.556 -0.013 0.000 0.318 90 H C -1.364 173.900 175.328 -0.108 0.000 1.375 90 H CA -0.682 55.358 56.048 -0.012 0.000 1.132 90 H CB 0.869 30.614 29.762 -0.028 0.000 1.848 90 H HN 0.004 nan 8.280 nan 0.000 0.524 91 A N 0.825 123.576 122.820 -0.115 0.000 2.304 91 A HA 0.664 4.975 4.320 -0.015 0.000 0.323 91 A C -1.031 176.478 177.584 -0.124 0.000 1.195 91 A CA -0.765 50.968 52.037 -0.508 0.000 0.826 91 A CB 0.578 18.872 19.000 -1.177 0.000 1.184 91 A HN 0.632 nan 8.150 nan 0.000 0.496 92 E N 0.998 121.200 120.200 0.003 0.000 2.224 92 E HA 0.525 4.866 4.350 -0.015 0.000 0.265 92 E C -1.210 175.446 176.600 0.094 0.000 0.878 92 E CA -0.590 55.852 56.400 0.070 0.000 0.759 92 E CB 1.977 31.739 29.700 0.103 0.000 1.164 92 E HN 0.237 nan 8.360 nan 0.000 0.414 93 V N 3.206 123.180 119.914 0.100 0.000 2.334 93 V HA 0.440 4.551 4.120 -0.015 0.000 0.281 93 V C -0.629 175.616 176.094 0.251 0.000 1.016 93 V CA -0.840 61.567 62.300 0.178 0.000 0.832 93 V CB 1.415 33.335 31.823 0.163 0.000 0.999 93 V HN 0.502 nan 8.190 nan 0.000 0.439 94 V N 6.838 126.900 119.914 0.247 0.000 2.448 94 V HA 0.726 4.837 4.120 -0.015 0.000 0.295 94 V C -0.495 175.802 176.094 0.338 0.000 1.025 94 V CA -0.507 61.919 62.300 0.209 0.000 0.859 94 V CB 1.272 33.173 31.823 0.129 0.000 0.988 94 V HN 0.821 nan 8.190 nan 0.000 0.431 95 F N 1.175 121.221 119.950 0.159 0.000 2.686 95 F HA 0.769 5.286 4.527 -0.016 0.000 0.311 95 F C -0.466 175.432 175.800 0.164 0.000 1.128 95 F CA -0.912 57.177 58.000 0.149 0.000 0.946 95 F CB 1.494 40.578 39.000 0.140 0.000 1.336 95 F HN 0.214 nan 8.300 nan 0.000 0.457 96 T N 2.143 116.843 114.554 0.242 0.000 2.767 96 T HA 0.674 5.016 4.350 -0.015 0.000 0.288 96 T C -0.009 174.838 174.700 0.245 0.000 0.963 96 T CA -0.198 61.976 62.100 0.123 0.000 1.019 96 T CB 1.047 69.975 68.868 0.099 0.000 0.923 96 T HN 0.905 nan 8.240 nan 0.000 0.468 97 A N 4.001 126.866 122.820 0.074 0.000 2.409 97 A HA 0.528 4.839 4.320 -0.015 0.000 0.262 97 A C 0.358 177.959 177.584 0.028 0.000 1.113 97 A CA -0.467 51.531 52.037 -0.065 0.000 0.790 97 A CB 0.026 18.646 19.000 -0.633 0.000 1.046 97 A HN 0.685 nan 8.150 nan 0.000 0.496 98 N N 1.566 120.373 118.700 0.179 0.000 2.410 98 N HA 0.223 4.954 4.740 -0.015 0.000 0.287 98 N C -0.656 174.936 175.510 0.137 0.000 1.044 98 N CA -0.512 52.620 53.050 0.137 0.000 0.881 98 N CB 1.773 40.355 38.487 0.159 0.000 1.405 98 N HN 0.480 nan 8.380 nan 0.000 0.490 99 D N 1.007 121.450 120.400 0.072 0.000 2.347 99 D HA 0.030 4.661 4.640 -0.015 0.000 0.215 99 D C 1.017 177.351 176.300 0.056 0.000 0.976 99 D CA 0.753 54.792 54.000 0.066 0.000 0.884 99 D CB 0.373 41.195 40.800 0.038 0.000 0.915 99 D HN 0.446 nan 8.370 nan 0.000 0.526 100 S N -0.274 115.456 115.700 0.050 0.000 2.428 100 S HA 0.066 4.527 4.470 -0.015 0.000 0.230 100 S C 1.300 175.917 174.600 0.027 0.000 1.014 100 S CA 0.567 58.788 58.200 0.035 0.000 0.957 100 S CB 0.120 63.340 63.200 0.032 0.000 0.784 100 S HN 0.312 nan 8.310 nan 0.000 0.499 101 G N 1.616 110.436 108.800 0.033 0.000 2.537 101 G HA2 0.507 4.459 3.960 -0.015 0.000 0.297 101 G HA3 0.507 4.459 3.960 -0.015 0.000 0.297 101 G C -2.846 172.034 174.900 -0.033 0.000 1.310 101 G CA -1.498 43.598 45.100 -0.007 0.000 1.027 101 G HN 0.090 nan 8.290 nan 0.000 0.505 102 P HA 0.128 nan 4.420 nan 0.000 0.270 102 P C 0.443 177.678 177.300 -0.109 0.000 1.227 102 P CA -0.249 62.793 63.100 -0.096 0.000 0.788 102 P CB 0.592 32.212 31.700 -0.132 0.000 0.926 103 R N 0.675 121.154 120.500 -0.036 0.000 2.254 103 R HA 0.121 4.452 4.340 -0.015 0.000 0.195 103 R C 0.354 176.724 176.300 0.117 0.000 0.957 103 R CA 0.659 56.798 56.100 0.066 0.000 1.024 103 R CB -0.262 30.083 30.300 0.074 0.000 0.952 103 R HN 0.525 nan 8.270 nan 0.000 0.484 104 R N 0.405 120.905 120.500 0.000 0.000 2.437 104 R HA 0.386 4.717 4.340 -0.015 0.000 0.310 104 R C -1.228 175.046 176.300 -0.044 0.000 0.955 104 R CA -0.624 55.517 56.100 0.068 0.000 0.851 104 R CB 1.296 31.617 30.300 0.034 0.000 1.161 104 R HN -0.121 nan 8.270 nan 0.000 0.446 105 Y N 0.746 121.053 120.300 0.012 0.000 2.331 105 Y HA 0.330 4.870 4.550 -0.016 0.000 0.338 105 Y C 0.296 176.134 175.900 -0.104 0.000 0.992 105 Y CA -0.633 57.436 58.100 -0.052 0.000 1.121 105 Y CB 2.246 40.675 38.460 -0.052 0.000 1.184 105 Y HN 0.445 nan 8.280 nan 0.000 0.469 106 T N 5.260 119.814 114.554 0.000 0.000 2.770 106 T HA 0.469 4.810 4.350 -0.015 0.000 0.283 106 T C -0.428 174.229 174.700 -0.073 0.000 0.988 106 T CA -0.535 61.536 62.100 -0.048 0.000 0.957 106 T CB 0.473 69.308 68.868 -0.055 0.000 0.930 106 T HN 0.244 nan 8.240 nan 0.000 0.443 107 I N 3.491 124.003 120.570 -0.097 0.000 2.307 107 I HA 0.522 4.683 4.170 -0.015 0.000 0.289 107 I C 0.486 176.555 176.117 -0.079 0.000 1.021 107 I CA -0.908 60.330 61.300 -0.103 0.000 1.224 107 I CB 0.323 38.258 38.000 -0.108 0.000 1.376 107 I HN 0.657 nan 8.210 nan 0.000 0.470 108 A N 5.692 128.477 122.820 -0.058 0.000 2.324 108 A HA 0.935 5.246 4.320 -0.015 0.000 0.330 108 A C -0.332 177.238 177.584 -0.023 0.000 1.165 108 A CA -0.466 51.543 52.037 -0.047 0.000 0.813 108 A CB 1.416 20.395 19.000 -0.036 0.000 1.197 108 A HN 0.798 nan 8.150 nan 0.000 0.484 109 A N 1.201 124.003 122.820 -0.030 0.000 2.449 109 A HA 0.703 5.014 4.320 -0.015 0.000 0.302 109 A C -1.487 176.100 177.584 0.005 0.000 1.048 109 A CA -0.425 51.612 52.037 0.001 0.000 0.708 109 A CB 1.362 20.335 19.000 -0.045 0.000 1.274 109 A HN 1.610 nan 8.150 nan 0.000 0.410 110 L N 2.630 123.893 121.223 0.067 0.000 2.343 110 L HA 0.683 5.014 4.340 -0.015 0.000 0.278 110 L C -1.362 175.606 176.870 0.164 0.000 0.996 110 L CA -0.245 54.646 54.840 0.085 0.000 0.831 110 L CB 1.024 43.133 42.059 0.084 0.000 1.232 110 L HN 0.620 nan 8.230 nan 0.000 0.413 111 L N 4.252 125.586 121.223 0.186 0.000 2.317 111 L HA 0.715 5.046 4.340 -0.015 0.000 0.281 111 L C -0.026 177.181 176.870 0.561 0.000 1.024 111 L CA -0.358 54.699 54.840 0.361 0.000 0.810 111 L CB 1.729 43.952 42.059 0.273 0.000 1.240 111 L HN 0.630 nan 8.230 nan 0.000 0.427 112 S N 1.796 117.809 115.700 0.522 0.000 2.632 112 S HA 0.461 4.922 4.470 -0.015 0.000 0.289 112 S C -2.088 172.514 174.600 0.002 0.000 1.115 112 S CA -1.011 57.363 58.200 0.290 0.000 0.889 112 S CB 2.333 65.630 63.200 0.161 0.000 1.116 112 S HN 0.354 nan 8.310 nan 0.000 0.486 113 P HA -0.045 nan 4.420 nan 0.000 0.216 113 P C 0.078 177.314 177.300 -0.107 0.000 1.150 113 P CA 1.366 64.078 63.100 -0.647 0.000 0.837 113 P CB 0.057 31.450 31.700 -0.511 0.000 0.786 114 Y N -1.389 118.871 120.300 -0.067 0.000 2.612 114 Y HA 0.319 4.859 4.550 -0.018 0.000 0.250 114 Y C 0.719 176.690 175.900 0.118 0.000 1.175 114 Y CA -0.259 57.820 58.100 -0.035 0.000 1.205 114 Y CB 0.218 38.552 38.460 -0.211 0.000 1.201 114 Y HN -0.095 nan 8.280 nan 0.000 0.532 115 S N -0.430 115.487 115.700 0.361 0.000 2.550 115 S HA 0.718 5.179 4.470 -0.015 0.000 0.270 115 S C -1.406 173.379 174.600 0.309 0.000 1.145 115 S CA -0.685 57.684 58.200 0.281 0.000 0.852 115 S CB 1.635 64.912 63.200 0.129 0.000 1.119 115 S HN 0.207 nan 8.310 nan 0.000 0.465 116 Y N -1.064 119.282 120.300 0.077 0.000 2.571 116 Y HA 0.871 5.417 4.550 -0.006 0.000 0.341 116 Y C -1.058 174.854 175.900 0.021 0.000 1.076 116 Y CA -0.940 57.183 58.100 0.039 0.000 1.029 116 Y CB 1.229 39.678 38.460 -0.018 0.000 1.308 116 Y HN 0.696 nan 8.280 nan 0.000 0.461 117 S N 1.234 117.058 115.700 0.208 0.000 2.526 117 S HA 0.758 5.219 4.470 -0.015 0.000 0.293 117 S C -1.104 173.601 174.600 0.174 0.000 1.092 117 S CA -0.754 57.511 58.200 0.108 0.000 0.980 117 S CB 1.944 65.182 63.200 0.064 0.000 1.048 117 S HN 0.859 nan 8.310 nan 0.000 0.483 118 T N 1.018 115.649 114.554 0.129 0.000 2.916 118 T HA 0.713 5.054 4.350 -0.015 0.000 0.305 118 T C -1.065 173.667 174.700 0.053 0.000 1.119 118 T CA -0.261 61.901 62.100 0.104 0.000 1.008 118 T CB 1.908 70.865 68.868 0.148 0.000 1.129 118 T HN 0.562 nan 8.240 nan 0.000 0.480 119 T N 1.470 116.037 114.554 0.022 0.000 2.883 119 T HA 0.802 5.143 4.350 -0.015 0.000 0.296 119 T C -1.392 173.292 174.700 -0.027 0.000 1.117 119 T CA -0.302 61.799 62.100 0.002 0.000 1.006 119 T CB 1.364 70.232 68.868 -0.000 0.000 1.191 119 T HN 0.946 nan 8.240 nan 0.000 0.508 120 A N 1.886 124.682 122.820 -0.039 0.000 2.330 120 A HA 0.751 5.062 4.320 -0.015 0.000 0.327 120 A C -1.026 176.520 177.584 -0.063 0.000 1.155 120 A CA -0.524 51.471 52.037 -0.069 0.000 0.803 120 A CB 1.139 20.090 19.000 -0.081 0.000 1.208 120 A HN 0.690 nan 8.150 nan 0.000 0.477 121 V N 3.192 123.062 119.914 -0.074 0.000 2.350 121 V HA 0.409 4.520 4.120 -0.015 0.000 0.285 121 V C -0.559 175.465 176.094 -0.117 0.000 1.014 121 V CA -0.469 61.785 62.300 -0.076 0.000 0.831 121 V CB 1.182 32.973 31.823 -0.054 0.000 1.000 121 V HN 0.605 nan 8.190 nan 0.000 0.433 122 V N 4.834 124.655 119.914 -0.155 0.000 2.350 122 V HA 0.693 4.805 4.120 -0.015 0.000 0.285 122 V C 0.269 176.251 176.094 -0.187 0.000 1.014 122 V CA -0.195 61.943 62.300 -0.270 0.000 0.831 122 V CB 1.668 33.262 31.823 -0.383 0.000 1.000 122 V HN 1.016 nan 8.190 nan 0.000 0.433 123 T N 1.301 115.762 114.554 -0.155 0.000 2.901 123 T HA 0.626 4.967 4.350 -0.015 0.000 0.293 123 T C -0.611 174.048 174.700 -0.069 0.000 1.084 123 T CA -0.898 61.148 62.100 -0.090 0.000 1.008 123 T CB 2.515 71.349 68.868 -0.057 0.000 1.170 123 T HN 0.352 nan 8.240 nan 0.000 0.509 124 N N 0.000 118.675 118.700 -0.042 0.000 1.763 124 N HA 0.000 4.731 4.740 -0.015 0.000 0.220 124 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 124 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667