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 3gps_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT 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 0.000 175.014 174.990 0.039 0.000 1.270 10 C CA 0.000 59.043 59.018 0.042 0.000 1.963 10 C CB 0.000 27.768 27.740 0.047 0.000 2.134 11 P HA 0.045 nan 4.420 nan 0.000 0.219 11 P C -0.082 177.224 177.300 0.010 0.000 1.150 11 P CA 0.792 63.957 63.100 0.108 0.000 0.814 11 P CB 0.417 32.225 31.700 0.179 0.000 0.787 12 L N -0.738 120.382 121.223 -0.171 0.000 2.439 12 L HA 0.596 4.937 4.340 0.002 0.000 0.270 12 L C -1.119 175.646 176.870 -0.174 0.000 0.972 12 L CA -0.694 54.005 54.840 -0.234 0.000 0.836 12 L CB 1.895 43.627 42.059 -0.545 0.000 1.255 12 L HN -0.233 nan 8.230 nan 0.000 0.404 13 M N 5.331 124.838 119.600 -0.154 0.000 2.464 13 M HA 0.654 5.135 4.480 0.002 0.000 0.308 13 M C -1.891 174.294 176.300 -0.192 0.000 1.127 13 M CA -0.615 54.551 55.300 -0.223 0.000 0.913 13 M CB 2.217 34.654 32.600 -0.270 0.000 1.689 13 M HN 0.405 nan 8.290 nan 0.000 0.445 14 V N 4.256 124.046 119.914 -0.207 0.000 2.540 14 V HA 0.556 4.677 4.120 0.002 0.000 0.302 14 V C -0.698 175.304 176.094 -0.153 0.000 1.035 14 V CA -0.813 61.397 62.300 -0.149 0.000 0.873 14 V CB 2.114 33.868 31.823 -0.116 0.000 0.992 14 V HN 0.852 nan 8.190 nan 0.000 0.428 15 K N 3.600 123.934 120.400 -0.110 0.000 2.471 15 K HA 0.782 5.104 4.320 0.002 0.000 0.252 15 K C -1.835 174.727 176.600 -0.063 0.000 0.938 15 K CA -0.477 55.758 56.287 -0.086 0.000 0.796 15 K CB 2.149 34.608 32.500 -0.068 0.000 1.161 15 K HN 0.474 nan 8.250 nan 0.000 0.425 16 V N 5.334 125.208 119.914 -0.067 0.000 2.487 16 V HA 0.460 4.582 4.120 0.002 0.000 0.298 16 V C -0.816 175.247 176.094 -0.053 0.000 1.028 16 V CA -1.015 61.241 62.300 -0.074 0.000 0.860 16 V CB 1.341 33.086 31.823 -0.131 0.000 0.991 16 V HN 0.626 nan 8.190 nan 0.000 0.427 17 L N 3.303 124.517 121.223 -0.015 0.000 2.346 17 L HA 0.566 4.907 4.340 0.002 0.000 0.274 17 L C -0.165 176.747 176.870 0.070 0.000 1.007 17 L CA -0.256 54.600 54.840 0.027 0.000 0.818 17 L CB 1.775 43.863 42.059 0.049 0.000 1.284 17 L HN 0.666 nan 8.230 nan 0.000 0.424 18 D N 1.943 122.413 120.400 0.118 0.000 2.365 18 D HA 0.316 4.957 4.640 0.002 0.000 0.237 18 D C 0.687 177.144 176.300 0.263 0.000 1.190 18 D CA -0.148 54.015 54.000 0.272 0.000 0.867 18 D CB 1.670 42.670 40.800 0.334 0.000 1.050 18 D HN 0.633 nan 8.370 nan 0.000 0.491 19 A N 3.441 126.423 122.820 0.271 0.000 2.119 19 A HA 0.003 4.324 4.320 0.002 0.000 0.216 19 A C 2.021 179.699 177.584 0.155 0.000 1.152 19 A CA 0.451 52.591 52.037 0.172 0.000 0.708 19 A CB 0.072 19.150 19.000 0.129 0.000 0.805 19 A HN 0.495 nan 8.150 nan 0.000 0.460 20 V N -0.375 119.674 119.914 0.225 0.000 2.346 20 V HA -0.126 3.995 4.120 0.002 0.000 0.244 20 V C 2.393 178.587 176.094 0.167 0.000 1.037 20 V CA 1.941 64.339 62.300 0.164 0.000 1.029 20 V CB -0.617 31.311 31.823 0.174 0.000 0.663 20 V HN 0.512 nan 8.190 nan 0.000 0.454 21 R N -0.298 120.332 120.500 0.215 0.000 2.308 21 R HA 0.296 4.637 4.340 0.002 0.000 0.202 21 R C 1.291 177.660 176.300 0.114 0.000 0.898 21 R CA 0.616 56.807 56.100 0.152 0.000 1.046 21 R CB 0.540 30.935 30.300 0.159 0.000 1.026 21 R HN 0.563 nan 8.270 nan 0.000 0.512 22 G N 2.063 110.937 108.800 0.122 0.000 2.324 22 G HA2 -0.264 3.698 3.960 0.002 0.000 0.292 22 G HA3 -0.264 3.698 3.960 0.002 0.000 0.292 22 G C -0.262 174.686 174.900 0.080 0.000 1.079 22 G CA 0.485 45.639 45.100 0.090 0.000 1.026 22 G HN 0.409 nan 8.290 nan 0.000 0.506 23 S N -1.163 114.594 115.700 0.095 0.000 2.596 23 S HA 0.878 5.349 4.470 0.002 0.000 0.270 23 S C -2.881 171.764 174.600 0.075 0.000 1.155 23 S CA -1.176 57.070 58.200 0.077 0.000 0.827 23 S CB 3.140 66.387 63.200 0.078 0.000 1.130 23 S HN 0.349 nan 8.310 nan 0.000 0.467 24 P HA 0.261 nan 4.420 nan 0.000 0.266 24 P C -0.611 176.713 177.300 0.041 0.000 1.195 24 P CA 0.087 63.208 63.100 0.035 0.000 0.768 24 P CB 0.223 31.938 31.700 0.024 0.000 0.838 25 A N 5.007 127.818 122.820 -0.015 0.000 2.310 25 A HA 0.418 4.739 4.320 0.002 0.000 0.300 25 A C 0.398 177.957 177.584 -0.043 0.000 1.269 25 A CA -0.556 51.438 52.037 -0.073 0.000 0.909 25 A CB -0.576 18.204 19.000 -0.368 0.000 1.144 25 A HN 0.490 nan 8.150 nan 0.000 0.540 26 I N 2.208 122.803 120.570 0.043 0.000 2.437 26 I HA 0.202 4.373 4.170 0.002 0.000 0.298 26 I C 0.755 176.882 176.117 0.017 0.000 0.984 26 I CA -0.518 60.795 61.300 0.021 0.000 1.214 26 I CB 1.393 39.411 38.000 0.030 0.000 1.365 26 I HN 0.865 nan 8.210 nan 0.000 0.469 27 N N 3.307 122.001 118.700 -0.010 0.000 2.721 27 N HA -0.162 4.579 4.740 0.002 0.000 0.249 27 N C -1.148 174.348 175.510 -0.023 0.000 1.072 27 N CA 0.365 53.405 53.050 -0.017 0.000 0.710 27 N CB -0.729 37.754 38.487 -0.007 0.000 0.993 27 N HN 0.310 nan 8.380 nan 0.000 0.547 28 V N 0.379 120.259 119.914 -0.057 0.000 2.481 28 V HA 0.729 4.850 4.120 0.002 0.000 0.286 28 V C 0.915 176.950 176.094 -0.099 0.000 1.042 28 V CA -0.409 61.838 62.300 -0.088 0.000 0.928 28 V CB 1.417 33.119 31.823 -0.202 0.000 0.986 28 V HN 0.441 nan 8.190 nan 0.000 0.462 29 A N 5.003 127.773 122.820 -0.083 0.000 2.409 29 A HA 0.619 4.940 4.320 0.002 0.000 0.262 29 A C -0.468 177.023 177.584 -0.156 0.000 1.113 29 A CA -0.183 51.776 52.037 -0.130 0.000 0.790 29 A CB 0.366 19.328 19.000 -0.063 0.000 1.046 29 A HN 0.692 nan 8.150 nan 0.000 0.496 30 V N 4.109 123.863 119.914 -0.267 0.000 2.531 30 V HA 0.369 4.490 4.120 0.002 0.000 0.301 30 V C -0.862 175.001 176.094 -0.386 0.000 1.034 30 V CA -0.501 61.669 62.300 -0.216 0.000 0.865 30 V CB 1.434 33.166 31.823 -0.152 0.000 0.995 30 V HN 0.991 nan 8.190 nan 0.000 0.424 31 H N 2.111 121.133 119.070 -0.081 0.000 2.489 31 H HA 0.716 5.273 4.556 0.002 0.000 0.343 31 H C -0.579 174.611 175.328 -0.230 0.000 1.086 31 H CA -0.602 55.326 56.048 -0.200 0.000 1.198 31 H CB 2.027 31.668 29.762 -0.201 0.000 1.490 31 H HN 0.455 nan 8.280 nan 0.000 0.504 32 V N 4.289 124.078 119.914 -0.209 0.000 2.483 32 V HA 0.399 4.520 4.120 0.002 0.000 0.295 32 V C -0.587 175.342 176.094 -0.276 0.000 1.035 32 V CA -0.632 61.626 62.300 -0.070 0.000 0.896 32 V CB 0.742 32.640 31.823 0.125 0.000 0.986 32 V HN 0.556 nan 8.190 nan 0.000 0.447 33 F N 2.546 122.562 119.950 0.110 0.000 2.593 33 F HA 0.734 5.262 4.527 0.002 0.000 0.320 33 F C 0.153 176.051 175.800 0.163 0.000 1.060 33 F CA -0.836 57.263 58.000 0.165 0.000 0.940 33 F CB 1.983 41.015 39.000 0.054 0.000 1.268 33 F HN 0.303 nan 8.300 nan 0.000 0.475 34 R N 1.580 122.281 120.500 0.336 0.000 2.599 34 R HA 0.359 4.700 4.340 0.002 0.000 0.295 34 R C -1.033 175.300 176.300 0.056 0.000 0.963 34 R CA -0.909 55.132 56.100 -0.099 0.000 0.883 34 R CB 1.606 31.653 30.300 -0.422 0.000 1.171 34 R HN 0.683 nan 8.270 nan 0.000 0.450 35 K N 2.852 123.135 120.400 -0.195 0.000 2.378 35 K HA 0.217 4.539 4.320 0.002 0.000 0.288 35 K C -0.601 175.815 176.600 -0.308 0.000 1.057 35 K CA -0.016 55.968 56.287 -0.505 0.000 0.971 35 K CB 0.885 32.914 32.500 -0.786 0.000 0.975 35 K HN 0.648 nan 8.250 nan 0.000 0.475 36 A N 3.424 126.104 122.820 -0.234 0.000 2.239 36 A HA 0.512 4.833 4.320 0.002 0.000 0.303 36 A C 1.172 178.669 177.584 -0.144 0.000 1.114 36 A CA 0.279 52.237 52.037 -0.132 0.000 0.871 36 A CB 0.493 19.457 19.000 -0.060 0.000 1.201 36 A HN 0.879 nan 8.150 nan 0.000 0.506 37 A N 0.129 122.893 122.820 -0.093 0.000 1.892 37 A HA -0.192 4.129 4.320 0.002 0.000 0.218 37 A C 1.279 178.806 177.584 -0.095 0.000 1.188 37 A CA 2.327 54.314 52.037 -0.083 0.000 0.631 37 A CB -0.838 18.131 19.000 -0.052 0.000 0.822 37 A HN 0.896 nan 8.150 nan 0.000 0.447 38 D N -2.218 118.128 120.400 -0.091 0.000 2.352 38 D HA 0.155 4.797 4.640 0.002 0.000 0.236 38 D C -0.120 176.102 176.300 -0.129 0.000 1.148 38 D CA 0.519 54.466 54.000 -0.089 0.000 0.844 38 D CB -0.280 40.483 40.800 -0.062 0.000 0.933 38 D HN 0.316 nan 8.370 nan 0.000 0.507 39 D N -1.306 118.984 120.400 -0.184 0.000 3.079 39 D HA -0.178 4.463 4.640 0.002 0.000 0.214 39 D C -0.241 175.850 176.300 -0.348 0.000 1.145 39 D CA 1.299 55.137 54.000 -0.269 0.000 0.958 39 D CB -1.500 39.173 40.800 -0.212 0.000 1.117 39 D HN 0.396 nan 8.370 nan 0.000 0.416 40 T N -1.405 112.989 114.554 -0.267 0.000 2.902 40 T HA 0.430 4.781 4.350 0.002 0.000 0.280 40 T C -0.367 174.155 174.700 -0.296 0.000 0.992 40 T CA -0.333 61.624 62.100 -0.239 0.000 1.015 40 T CB 0.497 69.318 68.868 -0.079 0.000 1.044 40 T HN 0.144 nan 8.240 nan 0.000 0.520 41 W N 3.108 124.362 121.300 -0.077 0.000 2.387 41 W HA 0.338 5.000 4.660 0.003 0.000 0.310 41 W C 0.465 177.059 176.519 0.124 0.000 1.181 41 W CA -0.855 56.463 57.345 -0.045 0.000 1.333 41 W CB 0.285 29.578 29.460 -0.277 0.000 1.286 41 W HN 0.649 nan 8.180 nan 0.000 0.455 42 E N 4.220 124.671 120.200 0.417 0.000 2.249 42 E HA 0.429 4.781 4.350 0.002 0.000 0.280 42 E C -2.510 174.374 176.600 0.474 0.000 1.016 42 E CA -2.523 54.096 56.400 0.366 0.000 0.830 42 E CB 0.990 30.814 29.700 0.207 0.000 1.081 42 E HN 0.052 nan 8.360 nan 0.000 0.395 43 P HA -0.058 nan 4.420 nan 0.000 0.264 43 P C -1.202 176.154 177.300 0.093 0.000 1.193 43 P CA 0.220 63.333 63.100 0.021 0.000 0.763 43 P CB 0.210 31.920 31.700 0.017 0.000 0.810 44 F N 3.045 122.914 119.950 -0.135 0.000 2.784 44 F HA 0.593 5.122 4.527 0.002 0.000 0.316 44 F C -0.072 175.699 175.800 -0.048 0.000 1.026 44 F CA 0.418 58.412 58.000 -0.010 0.000 1.188 44 F CB 0.640 39.712 39.000 0.121 0.000 0.999 44 F HN 0.399 nan 8.300 nan 0.000 0.605 45 A N -0.104 122.646 122.820 -0.117 0.000 2.569 45 A HA 0.611 4.932 4.320 0.002 0.000 0.292 45 A C -1.122 176.368 177.584 -0.158 0.000 1.032 45 A CA 0.034 51.961 52.037 -0.185 0.000 0.669 45 A CB 0.319 19.204 19.000 -0.191 0.000 1.290 45 A HN 0.604 nan 8.150 nan 0.000 0.422 46 S N -0.490 115.109 115.700 -0.168 0.000 2.588 46 S HA 0.988 5.460 4.470 0.002 0.000 0.269 46 S C -0.193 174.290 174.600 -0.196 0.000 1.157 46 S CA 0.090 58.157 58.200 -0.222 0.000 0.824 46 S CB 1.197 64.243 63.200 -0.257 0.000 1.126 46 S HN 2.728 nan 8.310 nan 0.000 0.464 47 G N 0.348 109.009 108.800 -0.231 0.000 2.428 47 G HA2 0.586 4.548 3.960 0.002 0.000 0.304 47 G HA3 0.586 4.548 3.960 0.002 0.000 0.304 47 G C -2.311 172.490 174.900 -0.167 0.000 1.303 47 G CA -0.872 44.131 45.100 -0.162 0.000 0.825 47 G HN 0.748 nan 8.290 nan 0.000 0.484 48 K N 0.370 120.703 120.400 -0.112 0.000 2.371 48 K HA 0.618 4.939 4.320 0.002 0.000 0.251 48 K C 0.202 176.759 176.600 -0.071 0.000 0.934 48 K CA -0.584 55.646 56.287 -0.096 0.000 0.798 48 K CB 2.010 34.467 32.500 -0.072 0.000 1.204 48 K HN 0.834 nan 8.250 nan 0.000 0.427 49 T N -0.496 114.013 114.554 -0.074 0.000 2.932 49 T HA 0.057 4.408 4.350 0.002 0.000 0.312 49 T C 0.725 175.410 174.700 -0.026 0.000 1.071 49 T CA -0.599 61.468 62.100 -0.054 0.000 1.128 49 T CB 0.792 69.617 68.868 -0.071 0.000 0.984 49 T HN 0.553 nan 8.240 nan 0.000 0.549 50 S N 1.547 117.247 115.700 -0.001 0.000 2.652 50 S HA 0.223 4.694 4.470 0.002 0.000 0.267 50 S C 1.100 175.704 174.600 0.006 0.000 1.201 50 S CA -0.685 57.521 58.200 0.010 0.000 0.996 50 S CB 0.370 63.591 63.200 0.035 0.000 1.054 50 S HN 0.797 nan 8.310 nan 0.000 0.561 51 E N 0.473 120.677 120.200 0.007 0.000 2.267 51 E HA -0.117 4.235 4.350 0.002 0.000 0.197 51 E C 1.728 178.336 176.600 0.014 0.000 0.998 51 E CA 1.314 57.719 56.400 0.008 0.000 0.830 51 E CB -0.214 29.488 29.700 0.004 0.000 0.751 51 E HN 0.765 nan 8.360 nan 0.000 0.491 52 S N -1.145 114.567 115.700 0.020 0.000 2.631 52 S HA 0.195 4.666 4.470 0.002 0.000 0.217 52 S C 1.480 176.092 174.600 0.021 0.000 0.958 52 S CA 0.208 58.424 58.200 0.026 0.000 0.920 52 S CB 0.562 63.785 63.200 0.039 0.000 0.776 52 S HN 0.334 nan 8.310 nan 0.000 0.517 53 G N 0.606 109.411 108.800 0.008 0.000 2.148 53 G HA2 -0.235 3.726 3.960 0.002 0.000 0.254 53 G HA3 -0.235 3.726 3.960 0.002 0.000 0.254 53 G C -0.292 174.590 174.900 -0.030 0.000 0.981 53 G CA 0.257 45.346 45.100 -0.017 0.000 0.670 53 G HN 0.625 nan 8.290 nan 0.000 0.528 54 E N -0.917 119.282 120.200 -0.002 0.000 2.212 54 E HA 0.686 5.037 4.350 0.002 0.000 0.270 54 E C -0.827 175.751 176.600 -0.037 0.000 0.956 54 E CA -1.059 55.319 56.400 -0.035 0.000 0.825 54 E CB 2.203 31.947 29.700 0.073 0.000 1.167 54 E HN 0.233 nan 8.360 nan 0.000 0.400 55 L N 3.063 124.178 121.223 -0.179 0.000 2.415 55 L HA 0.282 4.623 4.340 0.002 0.000 0.268 55 L C -1.267 175.467 176.870 -0.228 0.000 0.984 55 L CA -0.234 54.533 54.840 -0.122 0.000 0.853 55 L CB 0.638 42.626 42.059 -0.118 0.000 1.215 55 L HN 0.564 nan 8.230 nan 0.000 0.419 56 H N 3.008 122.041 119.070 -0.061 0.000 2.615 56 H HA 0.579 5.136 4.556 0.002 0.000 0.346 56 H C 0.719 176.007 175.328 -0.066 0.000 1.200 56 H CA -0.316 55.697 56.048 -0.059 0.000 1.264 56 H CB 1.823 31.558 29.762 -0.046 0.000 1.699 56 H HN 0.784 nan 8.280 nan 0.000 0.567 57 G N 0.687 109.527 108.800 0.067 0.000 2.143 57 G HA2 -0.270 3.691 3.960 0.002 0.000 0.248 57 G HA3 -0.270 3.691 3.960 0.002 0.000 0.248 57 G C 0.989 175.860 174.900 -0.048 0.000 0.991 57 G CA 0.530 45.633 45.100 0.004 0.000 0.689 57 G HN 0.535 nan 8.290 nan 0.000 0.522 58 L N -1.005 120.171 121.223 -0.077 0.000 2.093 58 L HA 0.186 4.528 4.340 0.002 0.000 0.208 58 L C 1.733 178.516 176.870 -0.145 0.000 1.085 58 L CA 2.012 56.784 54.840 -0.114 0.000 0.755 58 L CB -0.023 41.963 42.059 -0.122 0.000 0.904 58 L HN 0.471 nan 8.230 nan 0.000 0.435 59 T N -2.317 112.159 114.554 -0.130 0.000 2.671 59 T HA 0.421 4.772 4.350 0.002 0.000 0.300 59 T C -1.021 173.652 174.700 -0.045 0.000 1.238 59 T CA -0.268 61.759 62.100 -0.123 0.000 1.020 59 T CB 1.690 70.500 68.868 -0.096 0.000 1.503 59 T HN 0.134 nan 8.240 nan 0.000 0.497 60 T N -1.053 113.513 114.554 0.019 0.000 2.908 60 T HA 0.489 4.840 4.350 0.002 0.000 0.290 60 T C 1.001 175.789 174.700 0.148 0.000 1.034 60 T CA -0.492 61.644 62.100 0.060 0.000 1.010 60 T CB 1.750 70.644 68.868 0.042 0.000 1.068 60 T HN 0.762 nan 8.240 nan 0.000 0.481 61 E N 0.613 120.897 120.200 0.140 0.000 2.147 61 E HA -0.313 4.039 4.350 0.002 0.000 0.199 61 E C 1.695 178.409 176.600 0.189 0.000 1.005 61 E CA 2.085 58.595 56.400 0.184 0.000 0.810 61 E CB -0.022 29.754 29.700 0.127 0.000 0.736 61 E HN 0.866 nan 8.360 nan 0.000 0.460 62 E N 0.064 120.350 120.200 0.142 0.000 2.299 62 E HA -0.142 4.209 4.350 0.002 0.000 0.193 62 E C 1.899 178.595 176.600 0.161 0.000 0.998 62 E CA 0.891 57.367 56.400 0.126 0.000 0.851 62 E CB 0.047 29.797 29.700 0.083 0.000 0.795 62 E HN 0.336 nan 8.360 nan 0.000 0.492 63 E N -0.706 119.614 120.200 0.200 0.000 2.170 63 E HA -0.068 4.283 4.350 0.002 0.000 0.191 63 E C -0.187 176.714 176.600 0.501 0.000 0.981 63 E CA 0.038 56.592 56.400 0.257 0.000 0.830 63 E CB 0.087 29.877 29.700 0.149 0.000 0.775 63 E HN 0.217 nan 8.360 nan 0.000 0.470 64 F N 3.072 123.188 119.950 0.277 0.000 2.626 64 F HA 0.140 4.668 4.527 0.002 0.000 0.353 64 F C 0.029 175.922 175.800 0.155 0.000 1.230 64 F CA -1.247 56.902 58.000 0.249 0.000 1.298 64 F CB -0.519 38.564 39.000 0.137 0.000 1.670 64 F HN -0.264 nan 8.300 nan 0.000 0.633 65 V N 0.738 120.752 119.914 0.168 0.000 3.214 65 V HA 0.334 4.455 4.120 0.002 0.000 0.306 65 V C 0.498 176.549 176.094 -0.073 0.000 1.078 65 V CA -1.148 61.167 62.300 0.026 0.000 1.077 65 V CB 0.508 32.379 31.823 0.079 0.000 1.121 65 V HN 0.455 nan 8.190 nan 0.000 0.468 66 E N 0.993 121.149 120.200 -0.073 0.000 2.467 66 E HA 0.452 4.803 4.350 0.002 0.000 0.264 66 E C 0.392 176.970 176.600 -0.037 0.000 1.020 66 E CA 0.988 57.349 56.400 -0.065 0.000 0.945 66 E CB 0.451 30.127 29.700 -0.041 0.000 0.942 66 E HN 1.197 nan 8.360 nan 0.000 0.449 67 G N 1.449 110.227 108.800 -0.037 0.000 2.333 67 G HA2 0.242 4.203 3.960 0.002 0.000 0.288 67 G HA3 0.242 4.203 3.960 0.002 0.000 0.288 67 G C -1.473 173.282 174.900 -0.241 0.000 1.286 67 G CA -1.052 43.933 45.100 -0.190 0.000 0.865 67 G HN 0.388 nan 8.290 nan 0.000 0.506 68 I N 0.742 121.074 120.570 -0.397 0.000 2.378 68 I HA 0.494 4.666 4.170 0.002 0.000 0.291 68 I C -1.075 174.793 176.117 -0.416 0.000 0.992 68 I CA -0.651 60.485 61.300 -0.273 0.000 1.154 68 I CB 1.503 39.413 38.000 -0.148 0.000 1.315 68 I HN 0.406 nan 8.210 nan 0.000 0.448 69 Y N 5.004 125.106 120.300 -0.330 0.000 2.429 69 Y HA 0.480 5.032 4.550 0.002 0.000 0.342 69 Y C -0.068 175.656 175.900 -0.293 0.000 1.004 69 Y CA -0.794 57.086 58.100 -0.365 0.000 1.075 69 Y CB 1.982 39.932 38.460 -0.849 0.000 1.214 69 Y HN 0.388 nan 8.280 nan 0.000 0.455 70 K N 2.339 122.660 120.400 -0.131 0.000 2.323 70 K HA 0.710 5.032 4.320 0.002 0.000 0.259 70 K C -1.935 174.643 176.600 -0.037 0.000 0.947 70 K CA -0.623 55.469 56.287 -0.326 0.000 0.819 70 K CB 1.306 33.083 32.500 -1.204 0.000 1.109 70 K HN 0.530 nan 8.250 nan 0.000 0.429 71 V N 4.110 124.046 119.914 0.037 0.000 2.347 71 V HA 0.263 4.384 4.120 0.002 0.000 0.280 71 V C -0.423 175.676 176.094 0.008 0.000 1.021 71 V CA -0.619 61.726 62.300 0.074 0.000 0.847 71 V CB 1.217 33.109 31.823 0.115 0.000 0.990 71 V HN 0.819 nan 8.190 nan 0.000 0.444 72 E N 5.271 125.492 120.200 0.034 0.000 2.129 72 E HA 0.539 4.890 4.350 0.002 0.000 0.268 72 E C -1.305 175.312 176.600 0.028 0.000 0.900 72 E CA -0.589 55.802 56.400 -0.015 0.000 0.755 72 E CB 1.367 31.049 29.700 -0.031 0.000 1.117 72 E HN 0.640 nan 8.360 nan 0.000 0.410 73 I N 3.628 124.202 120.570 0.007 0.000 2.354 73 I HA 0.190 4.361 4.170 0.002 0.000 0.292 73 I C -0.450 175.699 176.117 0.054 0.000 0.989 73 I CA -0.889 60.404 61.300 -0.011 0.000 1.188 73 I CB 1.462 39.410 38.000 -0.086 0.000 1.342 73 I HN 0.366 nan 8.210 nan 0.000 0.457 74 D N 4.173 124.610 120.400 0.062 0.000 2.317 74 D HA 0.196 4.837 4.640 0.002 0.000 0.252 74 D C 0.847 177.131 176.300 -0.027 0.000 1.174 74 D CA 0.224 54.282 54.000 0.096 0.000 0.866 74 D CB 1.149 42.022 40.800 0.121 0.000 1.127 74 D HN 0.658 nan 8.370 nan 0.000 0.467 75 T N -1.292 113.244 114.554 -0.031 0.000 3.275 75 T HA 0.111 4.462 4.350 0.002 0.000 0.298 75 T C 1.282 175.994 174.700 0.020 0.000 0.988 75 T CA -0.558 61.520 62.100 -0.036 0.000 0.936 75 T CB 0.251 69.153 68.868 0.057 0.000 1.159 75 T HN 0.205 nan 8.240 nan 0.000 0.519 76 K N 1.962 122.338 120.400 -0.040 0.000 2.032 76 K HA -0.032 4.290 4.320 0.002 0.000 0.209 76 K C 1.309 177.917 176.600 0.014 0.000 1.048 76 K CA 1.655 57.911 56.287 -0.051 0.000 0.927 76 K CB -0.068 32.381 32.500 -0.085 0.000 0.712 76 K HN 0.304 nan 8.250 nan 0.000 0.441 77 S N -0.752 114.958 115.700 0.016 0.000 2.730 77 S HA 0.077 4.548 4.470 0.002 0.000 0.244 77 S C 0.509 175.095 174.600 -0.024 0.000 1.022 77 S CA -0.630 57.578 58.200 0.013 0.000 1.014 77 S CB 0.134 63.330 63.200 -0.007 0.000 0.963 77 S HN 0.352 nan 8.310 nan 0.000 0.540 78 Y N 1.416 121.606 120.300 -0.182 0.000 2.293 78 Y HA -0.020 4.531 4.550 0.001 0.000 0.291 78 Y C 0.833 176.482 175.900 -0.419 0.000 1.137 78 Y CA 1.511 59.371 58.100 -0.401 0.000 1.202 78 Y CB 0.138 38.173 38.460 -0.708 0.000 0.990 78 Y HN 0.400 nan 8.280 nan 0.000 0.537 79 W N 2.268 123.580 121.300 0.020 0.000 2.764 79 W HA 0.191 4.852 4.660 0.003 0.000 0.427 79 W C 1.343 177.844 176.519 -0.030 0.000 0.896 79 W CA -0.123 57.199 57.345 -0.037 0.000 2.307 79 W CB -0.122 29.374 29.460 0.061 0.000 1.192 79 W HN 0.215 nan 8.180 nan 0.000 0.731 80 K N 0.416 120.869 120.400 0.088 0.000 2.103 80 K HA -0.145 4.177 4.320 0.002 0.000 0.207 80 K C 1.847 178.472 176.600 0.042 0.000 1.048 80 K CA 1.796 58.118 56.287 0.058 0.000 0.930 80 K CB -0.385 32.122 32.500 0.012 0.000 0.716 80 K HN -0.006 nan 8.250 nan 0.000 0.444 81 A N 1.279 124.103 122.820 0.008 0.000 2.067 81 A HA 0.026 4.348 4.320 0.002 0.000 0.217 81 A C 2.027 179.634 177.584 0.037 0.000 1.156 81 A CA 0.495 52.533 52.037 0.001 0.000 0.683 81 A CB -0.301 18.674 19.000 -0.042 0.000 0.808 81 A HN 0.311 nan 8.150 nan 0.000 0.455 82 L N -0.870 120.406 121.223 0.087 0.000 2.376 82 L HA 0.190 4.531 4.340 0.002 0.000 0.219 82 L C 1.555 178.475 176.870 0.084 0.000 1.133 82 L CA 1.492 56.398 54.840 0.109 0.000 0.816 82 L CB -0.216 41.963 42.059 0.200 0.000 0.933 82 L HN 0.631 nan 8.230 nan 0.000 0.449 83 G N -0.096 108.754 108.800 0.082 0.000 2.147 83 G HA2 -0.259 3.702 3.960 0.002 0.000 0.244 83 G HA3 -0.259 3.702 3.960 0.002 0.000 0.244 83 G C 0.197 175.144 174.900 0.079 0.000 1.005 83 G CA 0.373 45.513 45.100 0.067 0.000 0.713 83 G HN 0.332 nan 8.290 nan 0.000 0.515 84 I N 1.349 121.987 120.570 0.114 0.000 2.498 84 I HA 0.435 4.606 4.170 0.002 0.000 0.290 84 I C 0.421 176.632 176.117 0.157 0.000 1.032 84 I CA -0.754 60.623 61.300 0.127 0.000 1.073 84 I CB 2.188 40.253 38.000 0.109 0.000 1.251 84 I HN 0.251 nan 8.210 nan 0.000 0.426 85 S N 6.863 122.651 115.700 0.146 0.000 2.480 85 S HA 0.589 5.060 4.470 0.002 0.000 0.286 85 S C -2.291 172.362 174.600 0.087 0.000 1.180 85 S CA -1.188 57.084 58.200 0.120 0.000 1.075 85 S CB 1.163 64.418 63.200 0.091 0.000 0.996 85 S HN 0.394 nan 8.310 nan 0.000 0.487 86 P HA 0.211 nan 4.420 nan 0.000 0.279 86 P C 1.163 178.204 177.300 -0.431 0.000 1.282 86 P CA -0.866 62.077 63.100 -0.261 0.000 0.788 86 P CB 0.547 32.236 31.700 -0.018 0.000 1.139 87 M N -1.925 117.220 119.600 -0.760 0.000 2.358 87 M HA -0.020 4.461 4.480 0.002 0.000 0.264 87 M C 0.218 176.499 176.300 -0.031 0.000 1.064 87 M CA 1.711 56.741 55.300 -0.449 0.000 1.093 87 M CB -0.727 31.658 32.600 -0.358 0.000 1.401 87 M HN 0.347 nan 8.290 nan 0.000 0.440 88 H N 0.127 119.115 119.070 -0.136 0.000 3.094 88 H HA 0.188 4.745 4.556 0.002 0.000 0.346 88 H C -0.269 175.002 175.328 -0.095 0.000 1.238 88 H CA -0.493 55.508 56.048 -0.078 0.000 1.209 88 H CB 1.133 30.880 29.762 -0.026 0.000 1.911 88 H HN 0.265 nan 8.280 nan 0.000 0.540 89 E N 1.095 120.857 120.200 -0.728 0.000 2.401 89 E HA -0.048 4.303 4.350 0.002 0.000 0.199 89 E C -0.404 175.755 176.600 -0.734 0.000 1.023 89 E CA 1.068 57.065 56.400 -0.671 0.000 0.859 89 E CB 0.152 29.456 29.700 -0.660 0.000 0.780 89 E HN 0.574 nan 8.360 nan 0.000 0.523 90 H N -0.594 118.208 119.070 -0.447 0.000 2.834 90 H HA 0.680 5.237 4.556 0.002 0.000 0.369 90 H C -1.218 174.115 175.328 0.009 0.000 1.174 90 H CA -0.970 55.008 56.048 -0.117 0.000 1.165 90 H CB 1.855 31.597 29.762 -0.033 0.000 1.820 90 H HN 0.129 nan 8.280 nan 0.000 0.558 91 A N 1.394 124.252 122.820 0.064 0.000 2.287 91 A HA 0.500 4.821 4.320 0.002 0.000 0.317 91 A C -0.842 176.644 177.584 -0.163 0.000 1.220 91 A CA -0.864 51.058 52.037 -0.191 0.000 0.835 91 A CB 0.181 18.985 19.000 -0.327 0.000 1.180 91 A HN 0.731 nan 8.150 nan 0.000 0.500 92 E N 1.116 121.215 120.200 -0.168 0.000 2.183 92 E HA 0.638 4.989 4.350 0.002 0.000 0.271 92 E C -0.972 175.619 176.600 -0.015 0.000 0.919 92 E CA -0.838 55.522 56.400 -0.068 0.000 0.781 92 E CB 1.943 31.632 29.700 -0.018 0.000 1.140 92 E HN 0.193 nan 8.360 nan 0.000 0.402 93 V N 2.568 122.499 119.914 0.029 0.000 2.525 93 V HA 0.379 4.500 4.120 0.002 0.000 0.299 93 V C -0.697 175.490 176.094 0.155 0.000 1.034 93 V CA -0.981 61.399 62.300 0.133 0.000 0.863 93 V CB 1.793 33.707 31.823 0.151 0.000 0.999 93 V HN 0.629 nan 8.190 nan 0.000 0.423 94 V N 5.964 125.980 119.914 0.169 0.000 2.435 94 V HA 0.675 4.796 4.120 0.002 0.000 0.290 94 V C -0.427 175.841 176.094 0.290 0.000 1.030 94 V CA -0.457 61.947 62.300 0.173 0.000 0.881 94 V CB 1.298 33.216 31.823 0.158 0.000 0.983 94 V HN 0.820 nan 8.190 nan 0.000 0.445 95 F N 1.079 121.118 119.950 0.148 0.000 2.599 95 F HA 0.767 5.295 4.527 0.002 0.000 0.311 95 F C -0.292 175.596 175.800 0.148 0.000 1.076 95 F CA -0.777 57.307 58.000 0.139 0.000 0.937 95 F CB 1.750 40.827 39.000 0.129 0.000 1.282 95 F HN 0.253 nan 8.300 nan 0.000 0.460 96 T N 2.820 117.501 114.554 0.211 0.000 2.753 96 T HA 0.664 5.015 4.350 0.002 0.000 0.297 96 T C 0.026 174.835 174.700 0.182 0.000 0.981 96 T CA -0.318 61.841 62.100 0.097 0.000 0.956 96 T CB 0.706 69.629 68.868 0.091 0.000 0.936 96 T HN 0.903 nan 8.240 nan 0.000 0.463 97 A N 3.683 126.534 122.820 0.051 0.000 2.354 97 A HA 0.534 4.856 4.320 0.002 0.000 0.269 97 A C 0.957 178.541 177.584 0.002 0.000 1.109 97 A CA -0.460 51.530 52.037 -0.078 0.000 0.800 97 A CB -0.319 18.409 19.000 -0.454 0.000 1.045 97 A HN 1.051 nan 8.150 nan 0.000 0.489 98 N N -0.189 118.614 118.700 0.171 0.000 2.900 98 N HA -0.250 4.491 4.740 0.002 0.000 0.240 98 N C 0.271 175.824 175.510 0.071 0.000 0.953 98 N CA 1.049 54.153 53.050 0.090 0.000 0.950 98 N CB -0.739 37.675 38.487 -0.121 0.000 1.102 98 N HN 0.883 nan 8.380 nan 0.000 0.593 99 D N -0.211 120.244 120.400 0.092 0.000 2.357 99 D HA -0.079 4.562 4.640 0.002 0.000 0.216 99 D C 0.449 176.775 176.300 0.044 0.000 0.973 99 D CA 1.146 55.178 54.000 0.054 0.000 0.912 99 D CB -0.171 40.667 40.800 0.063 0.000 0.900 99 D HN 0.260 nan 8.370 nan 0.000 0.501 100 S N -0.444 115.288 115.700 0.052 0.000 2.661 100 S HA 0.575 5.046 4.470 0.002 0.000 0.245 100 S C 0.476 175.093 174.600 0.028 0.000 1.117 100 S CA -0.171 58.050 58.200 0.035 0.000 1.091 100 S CB 0.742 63.961 63.200 0.031 0.000 0.887 100 S HN 0.745 nan 8.310 nan 0.000 0.491 101 G N 2.364 111.180 108.800 0.027 0.000 2.603 101 G HA2 -0.062 3.899 3.960 0.002 0.000 0.686 101 G HA3 -0.062 3.899 3.960 0.002 0.000 0.686 101 G C -3.553 171.368 174.900 0.035 0.000 1.286 101 G CA -1.376 43.738 45.100 0.024 0.000 0.871 101 G HN 0.078 nan 8.290 nan 0.000 0.568 102 P HA 0.355 nan 4.420 nan 0.000 0.265 102 P C -0.142 177.201 177.300 0.073 0.000 1.222 102 P CA 0.229 63.365 63.100 0.060 0.000 0.767 102 P CB 0.509 32.245 31.700 0.060 0.000 0.801 103 R N 3.140 123.714 120.500 0.124 0.000 2.888 103 R HA 0.539 4.880 4.340 0.002 0.000 0.264 103 R C -0.018 176.369 176.300 0.146 0.000 1.045 103 R CA -1.098 55.034 56.100 0.053 0.000 0.962 103 R CB 1.565 31.812 30.300 -0.089 0.000 1.210 103 R HN 0.390 nan 8.270 nan 0.000 0.479 104 R N 0.884 121.390 120.500 0.010 0.000 2.295 104 R HA 0.395 4.736 4.340 0.002 0.000 0.324 104 R C -0.818 175.427 176.300 -0.091 0.000 0.968 104 R CA -0.385 55.756 56.100 0.068 0.000 0.837 104 R CB 0.932 31.249 30.300 0.029 0.000 1.133 104 R HN 0.457 nan 8.270 nan 0.000 0.450 105 Y N 0.930 121.241 120.300 0.019 0.000 2.330 105 Y HA 0.303 4.854 4.550 0.002 0.000 0.336 105 Y C 0.372 176.183 175.900 -0.149 0.000 1.036 105 Y CA -0.424 57.618 58.100 -0.096 0.000 1.125 105 Y CB 2.302 40.657 38.460 -0.174 0.000 1.194 105 Y HN 0.426 nan 8.280 nan 0.000 0.469 106 T N 5.357 119.872 114.554 -0.065 0.000 2.809 106 T HA 0.438 4.789 4.350 0.002 0.000 0.284 106 T C -0.599 174.040 174.700 -0.102 0.000 0.992 106 T CA -0.578 61.470 62.100 -0.087 0.000 0.957 106 T CB 0.450 69.269 68.868 -0.080 0.000 0.942 106 T HN 0.248 nan 8.240 nan 0.000 0.439 107 I N 3.393 123.892 120.570 -0.117 0.000 2.307 107 I HA 0.485 4.657 4.170 0.002 0.000 0.289 107 I C 0.502 176.583 176.117 -0.060 0.000 1.021 107 I CA -1.046 60.196 61.300 -0.097 0.000 1.224 107 I CB 0.317 38.257 38.000 -0.100 0.000 1.376 107 I HN 0.653 nan 8.210 nan 0.000 0.470 108 A N 5.988 128.789 122.820 -0.032 0.000 2.260 108 A HA 0.837 5.159 4.320 0.002 0.000 0.314 108 A C -0.022 177.573 177.584 0.018 0.000 1.257 108 A CA -0.460 51.568 52.037 -0.014 0.000 0.871 108 A CB 0.754 19.749 19.000 -0.008 0.000 1.166 108 A HN 0.796 nan 8.150 nan 0.000 0.522 109 A N 3.032 125.863 122.820 0.017 0.000 2.343 109 A HA 0.739 5.060 4.320 0.002 0.000 0.308 109 A C -0.830 176.792 177.584 0.062 0.000 1.092 109 A CA -0.495 51.574 52.037 0.054 0.000 0.751 109 A CB 0.672 19.681 19.000 0.015 0.000 1.203 109 A HN 0.681 nan 8.150 nan 0.000 0.452 110 M N 3.020 122.687 119.600 0.112 0.000 2.072 110 M HA 0.449 4.931 4.480 0.002 0.000 0.331 110 M C -0.840 175.565 176.300 0.175 0.000 1.004 110 M CA -0.155 55.215 55.300 0.117 0.000 0.952 110 M CB 0.727 33.385 32.600 0.097 0.000 1.511 110 M HN 0.533 nan 8.290 nan 0.000 0.422 111 L N 1.630 122.974 121.223 0.201 0.000 2.317 111 L HA 0.749 5.090 4.340 0.002 0.000 0.281 111 L C 0.020 177.081 176.870 0.318 0.000 1.024 111 L CA -0.436 54.582 54.840 0.296 0.000 0.810 111 L CB 1.733 44.003 42.059 0.350 0.000 1.240 111 L HN 0.594 nan 8.230 nan 0.000 0.427 112 S N 2.031 117.787 115.700 0.093 0.000 2.634 112 S HA 0.464 4.935 4.470 0.002 0.000 0.296 112 S C -2.041 172.206 174.600 -0.588 0.000 1.104 112 S CA -1.070 56.951 58.200 -0.298 0.000 0.920 112 S CB 2.284 65.401 63.200 -0.138 0.000 1.111 112 S HN 0.358 nan 8.310 nan 0.000 0.493 113 P HA -0.027 nan 4.420 nan 0.000 0.218 113 P C -0.037 177.017 177.300 -0.409 0.000 1.148 113 P CA 1.392 64.095 63.100 -0.662 0.000 0.822 113 P CB 0.056 31.488 31.700 -0.445 0.000 0.784 114 Y N -2.220 117.998 120.300 -0.137 0.000 2.706 114 Y HA 0.434 4.986 4.550 0.002 0.000 0.255 114 Y C 0.814 176.710 175.900 -0.005 0.000 1.163 114 Y CA -0.138 57.941 58.100 -0.034 0.000 1.174 114 Y CB 0.786 39.218 38.460 -0.047 0.000 1.200 114 Y HN -0.168 nan 8.280 nan 0.000 0.544 115 S N -0.304 115.451 115.700 0.092 0.000 2.688 115 S HA 0.750 5.221 4.470 0.002 0.000 0.275 115 S C -2.045 172.677 174.600 0.203 0.000 1.175 115 S CA -0.448 57.796 58.200 0.073 0.000 0.818 115 S CB 1.390 64.610 63.200 0.033 0.000 1.157 115 S HN 0.200 nan 8.310 nan 0.000 0.482 116 Y N -1.419 118.899 120.300 0.030 0.000 2.638 116 Y HA 0.702 5.253 4.550 0.002 0.000 0.334 116 Y C -1.505 174.418 175.900 0.039 0.000 1.182 116 Y CA -0.839 57.287 58.100 0.043 0.000 1.102 116 Y CB 0.581 39.079 38.460 0.062 0.000 1.343 116 Y HN 0.406 nan 8.280 nan 0.000 0.463 117 S N 1.733 117.536 115.700 0.172 0.000 2.561 117 S HA 0.767 5.239 4.470 0.002 0.000 0.303 117 S C -0.993 173.717 174.600 0.183 0.000 1.110 117 S CA -0.425 57.827 58.200 0.086 0.000 1.034 117 S CB 1.572 64.804 63.200 0.054 0.000 1.010 117 S HN 0.937 nan 8.310 nan 0.000 0.482 118 T N -0.299 114.355 114.554 0.167 0.000 2.886 118 T HA 0.729 5.081 4.350 0.002 0.000 0.292 118 T C -0.594 174.162 174.700 0.094 0.000 1.012 118 T CA -0.740 61.458 62.100 0.164 0.000 0.982 118 T CB 1.786 70.801 68.868 0.244 0.000 1.018 118 T HN 0.400 nan 8.240 nan 0.000 0.451 119 T N 1.204 115.794 114.554 0.060 0.000 2.848 119 T HA 0.686 5.037 4.350 0.002 0.000 0.285 119 T C -0.664 174.041 174.700 0.009 0.000 0.995 119 T CA -0.514 61.606 62.100 0.034 0.000 0.970 119 T CB 0.868 69.749 68.868 0.021 0.000 0.976 119 T HN 1.115 nan 8.240 nan 0.000 0.441 120 A N 4.389 127.212 122.820 0.004 0.000 2.260 120 A HA 0.686 5.007 4.320 0.002 0.000 0.314 120 A C -0.357 177.196 177.584 -0.052 0.000 1.257 120 A CA -0.527 51.488 52.037 -0.037 0.000 0.871 120 A CB 0.557 19.551 19.000 -0.011 0.000 1.166 120 A HN 0.754 nan 8.150 nan 0.000 0.522 121 V N 3.930 123.793 119.914 -0.085 0.000 2.350 121 V HA 0.400 4.522 4.120 0.002 0.000 0.276 121 V C -0.256 175.722 176.094 -0.193 0.000 1.028 121 V CA -0.385 61.853 62.300 -0.104 0.000 0.860 121 V CB 1.149 32.926 31.823 -0.077 0.000 0.990 121 V HN 0.597 nan 8.190 nan 0.000 0.453 122 V N 3.964 123.739 119.914 -0.233 0.000 2.444 122 V HA 0.607 4.728 4.120 0.002 0.000 0.294 122 V C 0.049 175.992 176.094 -0.252 0.000 1.022 122 V CA -0.206 61.849 62.300 -0.408 0.000 0.850 122 V CB 1.901 33.429 31.823 -0.491 0.000 0.992 122 V HN 0.884 nan 8.190 nan 0.000 0.426 123 T N 4.178 118.591 114.554 -0.234 0.000 2.900 123 T HA 0.495 4.847 4.350 0.002 0.000 0.295 123 T C -0.687 173.956 174.700 -0.095 0.000 1.044 123 T CA -0.446 61.580 62.100 -0.124 0.000 0.995 123 T CB 1.871 70.683 68.868 -0.093 0.000 1.072 123 T HN 0.725 nan 8.240 nan 0.000 0.473 124 N N 0.000 118.666 118.700 -0.057 0.000 1.763 124 N HA 0.000 4.741 4.740 0.002 0.000 0.220 124 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 124 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667