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 1zcr_1_B 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 0.000 174.981 174.990 -0.014 0.000 1.270 10 C CA 0.000 59.018 59.018 0.001 0.000 1.963 10 C CB 0.000 27.743 27.740 0.005 0.000 2.134 11 P HA 0.142 nan 4.420 nan 0.000 0.229 11 P C -0.079 177.148 177.300 -0.121 0.000 1.160 11 P CA 0.595 63.685 63.100 -0.016 0.000 0.777 11 P CB 0.179 31.912 31.700 0.054 0.000 0.814 12 L N -0.513 120.543 121.223 -0.279 0.000 2.441 12 L HA 0.573 4.917 4.340 0.006 0.000 0.270 12 L C -1.068 175.696 176.870 -0.177 0.000 0.973 12 L CA -0.640 54.023 54.840 -0.295 0.000 0.842 12 L CB 1.655 43.339 42.059 -0.625 0.000 1.239 12 L HN -0.227 nan 8.230 nan 0.000 0.406 13 M N 5.058 124.580 119.600 -0.131 0.000 2.591 13 M HA 0.681 5.164 4.480 0.006 0.000 0.306 13 M C -1.863 174.336 176.300 -0.168 0.000 1.190 13 M CA -0.667 54.525 55.300 -0.180 0.000 0.889 13 M CB 2.345 34.831 32.600 -0.189 0.000 1.728 13 M HN 0.363 nan 8.290 nan 0.000 0.458 14 V N 3.581 123.371 119.914 -0.206 0.000 2.588 14 V HA 0.556 4.680 4.120 0.006 0.000 0.304 14 V C -0.767 175.219 176.094 -0.181 0.000 1.042 14 V CA -0.831 61.374 62.300 -0.159 0.000 0.877 14 V CB 2.094 33.839 31.823 -0.130 0.000 0.996 14 V HN 0.849 nan 8.190 nan 0.000 0.425 15 K N 3.598 123.915 120.400 -0.139 0.000 2.471 15 K HA 0.802 5.126 4.320 0.006 0.000 0.252 15 K C -1.898 174.637 176.600 -0.110 0.000 0.938 15 K CA -0.447 55.765 56.287 -0.126 0.000 0.796 15 K CB 2.180 34.619 32.500 -0.100 0.000 1.161 15 K HN 0.488 nan 8.250 nan 0.000 0.425 16 V N 5.484 125.323 119.914 -0.126 0.000 2.588 16 V HA 0.501 4.624 4.120 0.006 0.000 0.304 16 V C -0.516 175.496 176.094 -0.136 0.000 1.042 16 V CA -0.913 61.299 62.300 -0.147 0.000 0.877 16 V CB 1.559 33.247 31.823 -0.225 0.000 0.996 16 V HN 0.701 nan 8.190 nan 0.000 0.425 17 L N 2.865 124.029 121.223 -0.099 0.000 2.333 17 L HA 0.653 4.996 4.340 0.006 0.000 0.269 17 L C -0.722 176.123 176.870 -0.041 0.000 1.010 17 L CA -0.592 54.214 54.840 -0.057 0.000 0.818 17 L CB 2.195 44.251 42.059 -0.006 0.000 1.306 17 L HN 0.572 nan 8.230 nan 0.000 0.430 18 D N 1.099 121.505 120.400 0.009 0.000 2.392 18 D HA 0.353 4.997 4.640 0.006 0.000 0.228 18 D C 0.412 176.823 176.300 0.184 0.000 1.074 18 D CA -0.323 53.745 54.000 0.114 0.000 0.838 18 D CB 2.220 43.103 40.800 0.139 0.000 1.067 18 D HN 0.611 nan 8.370 nan 0.000 0.511 19 A N 3.337 126.307 122.820 0.251 0.000 2.119 19 A HA 0.010 4.334 4.320 0.006 0.000 0.216 19 A C 1.904 179.607 177.584 0.199 0.000 1.152 19 A CA 0.551 52.707 52.037 0.198 0.000 0.708 19 A CB 0.133 19.246 19.000 0.189 0.000 0.805 19 A HN 0.485 nan 8.150 nan 0.000 0.460 20 V N -0.585 119.502 119.914 0.289 0.000 2.446 20 V HA -0.086 4.038 4.120 0.006 0.000 0.244 20 V C 2.376 178.580 176.094 0.183 0.000 1.039 20 V CA 1.817 64.260 62.300 0.238 0.000 1.045 20 V CB -0.531 31.494 31.823 0.337 0.000 0.681 20 V HN 0.512 nan 8.190 nan 0.000 0.459 21 R N -0.008 120.609 120.500 0.196 0.000 2.290 21 R HA 0.308 4.652 4.340 0.006 0.000 0.197 21 R C 1.294 177.654 176.300 0.099 0.000 0.913 21 R CA 0.621 56.801 56.100 0.134 0.000 1.040 21 R CB 0.330 30.710 30.300 0.134 0.000 0.992 21 R HN 0.519 nan 8.270 nan 0.000 0.500 22 G N 1.870 110.732 108.800 0.103 0.000 2.353 22 G HA2 -0.272 3.692 3.960 0.006 0.000 0.294 22 G HA3 -0.272 3.692 3.960 0.006 0.000 0.294 22 G C -0.251 174.684 174.900 0.060 0.000 1.077 22 G CA 0.497 45.641 45.100 0.074 0.000 1.098 22 G HN 0.431 nan 8.290 nan 0.000 0.511 23 S N -1.446 114.292 115.700 0.062 0.000 2.596 23 S HA 0.860 5.333 4.470 0.006 0.000 0.270 23 S C -3.158 171.457 174.600 0.026 0.000 1.155 23 S CA -1.356 56.871 58.200 0.045 0.000 0.827 23 S CB 2.767 65.999 63.200 0.055 0.000 1.130 23 S HN 0.128 nan 8.310 nan 0.000 0.467 24 P HA 0.346 nan 4.420 nan 0.000 0.267 24 P C -0.937 176.340 177.300 -0.039 0.000 1.200 24 P CA -0.052 63.034 63.100 -0.023 0.000 0.772 24 P CB 0.237 31.927 31.700 -0.017 0.000 0.855 25 A N 4.030 126.770 122.820 -0.133 0.000 2.316 25 A HA 0.432 4.756 4.320 0.006 0.000 0.311 25 A C 0.085 177.565 177.584 -0.172 0.000 1.339 25 A CA -0.489 51.385 52.037 -0.272 0.000 0.960 25 A CB -0.721 17.862 19.000 -0.695 0.000 1.152 25 A HN 0.445 nan 8.150 nan 0.000 0.547 26 I N 1.842 122.418 120.570 0.009 0.000 2.488 26 I HA 0.246 4.420 4.170 0.006 0.000 0.299 26 I C 0.899 177.047 176.117 0.052 0.000 0.984 26 I CA -0.406 60.904 61.300 0.017 0.000 1.250 26 I CB 1.013 39.035 38.000 0.036 0.000 1.389 26 I HN 0.803 nan 8.210 nan 0.000 0.488 27 N N 2.595 121.299 118.700 0.006 0.000 2.747 27 N HA -0.150 4.593 4.740 0.006 0.000 0.249 27 N C -1.005 174.517 175.510 0.020 0.000 1.107 27 N CA 0.337 53.396 53.050 0.014 0.000 0.707 27 N CB -0.788 37.719 38.487 0.033 0.000 1.054 27 N HN 0.324 nan 8.380 nan 0.000 0.555 28 V N 0.585 120.474 119.914 -0.043 0.000 2.406 28 V HA 0.662 4.786 4.120 0.006 0.000 0.272 28 V C 1.056 177.113 176.094 -0.062 0.000 1.043 28 V CA -0.318 61.937 62.300 -0.076 0.000 0.915 28 V CB 1.068 32.751 31.823 -0.234 0.000 0.988 28 V HN 0.415 nan 8.190 nan 0.000 0.466 29 A N 5.505 128.315 122.820 -0.016 0.000 2.401 29 A HA 0.635 4.959 4.320 0.006 0.000 0.259 29 A C -0.370 177.204 177.584 -0.016 0.000 1.103 29 A CA -0.191 51.836 52.037 -0.017 0.000 0.789 29 A CB 0.501 19.544 19.000 0.070 0.000 1.035 29 A HN 0.710 nan 8.150 nan 0.000 0.491 30 V N 4.456 124.303 119.914 -0.111 0.000 2.577 30 V HA 0.371 4.495 4.120 0.006 0.000 0.303 30 V C -0.627 175.328 176.094 -0.232 0.000 1.042 30 V CA -0.561 61.685 62.300 -0.091 0.000 0.872 30 V CB 1.615 33.373 31.823 -0.107 0.000 0.998 30 V HN 0.961 nan 8.190 nan 0.000 0.423 31 H N 3.037 122.054 119.070 -0.089 0.000 2.547 31 H HA 0.616 5.176 4.556 0.005 0.000 0.342 31 H C -1.068 174.120 175.328 -0.234 0.000 1.048 31 H CA -0.504 55.424 56.048 -0.199 0.000 1.204 31 H CB 2.526 32.177 29.762 -0.184 0.000 1.493 31 H HN 0.412 nan 8.280 nan 0.000 0.511 32 V N 4.672 124.450 119.914 -0.227 0.000 2.483 32 V HA 0.367 4.491 4.120 0.006 0.000 0.295 32 V C -0.443 175.504 176.094 -0.245 0.000 1.035 32 V CA -0.581 61.683 62.300 -0.060 0.000 0.896 32 V CB 1.099 33.019 31.823 0.160 0.000 0.986 32 V HN 0.495 nan 8.190 nan 0.000 0.447 33 F N 2.460 122.498 119.950 0.147 0.000 2.577 33 F HA 0.719 5.250 4.527 0.005 0.000 0.318 33 F C 0.119 176.029 175.800 0.184 0.000 1.065 33 F CA -0.796 57.319 58.000 0.191 0.000 0.929 33 F CB 2.071 41.119 39.000 0.080 0.000 1.237 33 F HN 0.319 nan 8.300 nan 0.000 0.468 34 R N 1.737 122.439 120.500 0.338 0.000 2.562 34 R HA 0.401 4.744 4.340 0.006 0.000 0.298 34 R C -0.972 175.354 176.300 0.043 0.000 0.961 34 R CA -0.937 55.103 56.100 -0.100 0.000 0.881 34 R CB 1.515 31.592 30.300 -0.370 0.000 1.159 34 R HN 0.688 nan 8.270 nan 0.000 0.450 35 K N 2.773 123.043 120.400 -0.216 0.000 2.383 35 K HA 0.243 4.566 4.320 0.006 0.000 0.286 35 K C -0.646 175.742 176.600 -0.354 0.000 1.051 35 K CA -0.066 55.895 56.287 -0.543 0.000 0.974 35 K CB 0.939 32.996 32.500 -0.738 0.000 0.968 35 K HN 0.654 nan 8.250 nan 0.000 0.475 36 A N 3.487 126.132 122.820 -0.291 0.000 2.257 36 A HA 0.477 4.800 4.320 0.006 0.000 0.289 36 A C 1.164 178.632 177.584 -0.193 0.000 1.095 36 A CA 0.251 52.177 52.037 -0.184 0.000 0.836 36 A CB 0.558 19.491 19.000 -0.111 0.000 1.111 36 A HN 0.930 nan 8.150 nan 0.000 0.497 37 A N 0.165 122.904 122.820 -0.134 0.000 1.948 37 A HA -0.170 4.153 4.320 0.006 0.000 0.220 37 A C 1.280 178.790 177.584 -0.123 0.000 1.177 37 A CA 2.213 54.180 52.037 -0.118 0.000 0.636 37 A CB -0.752 18.200 19.000 -0.081 0.000 0.815 37 A HN 0.880 nan 8.150 nan 0.000 0.449 38 D N -2.216 118.111 120.400 -0.121 0.000 2.319 38 D HA 0.128 4.771 4.640 0.006 0.000 0.230 38 D C -0.163 176.041 176.300 -0.159 0.000 1.094 38 D CA 0.623 54.554 54.000 -0.115 0.000 0.856 38 D CB -0.211 40.538 40.800 -0.085 0.000 0.915 38 D HN 0.342 nan 8.370 nan 0.000 0.517 39 D N -0.890 119.373 120.400 -0.228 0.000 2.911 39 D HA -0.164 4.479 4.640 0.006 0.000 0.199 39 D C 0.091 176.126 176.300 -0.442 0.000 1.041 39 D CA 1.577 55.380 54.000 -0.329 0.000 1.013 39 D CB -1.867 38.789 40.800 -0.241 0.000 1.093 39 D HN 0.582 nan 8.370 nan 0.000 0.431 40 T N -2.926 111.435 114.554 -0.322 0.000 2.849 40 T HA 0.418 4.772 4.350 0.006 0.000 0.284 40 T C 0.190 174.682 174.700 -0.347 0.000 1.004 40 T CA -0.513 61.418 62.100 -0.281 0.000 1.021 40 T CB 0.927 69.731 68.868 -0.106 0.000 1.013 40 T HN 0.187 nan 8.240 nan 0.000 0.527 41 W N 1.521 122.780 121.300 -0.067 0.000 2.316 41 W HA 0.388 5.053 4.660 0.008 0.000 0.308 41 W C 0.545 177.130 176.519 0.110 0.000 1.106 41 W CA -0.797 56.526 57.345 -0.037 0.000 1.262 41 W CB 0.687 30.009 29.460 -0.230 0.000 1.233 41 W HN 0.842 nan 8.180 nan 0.000 0.447 42 E N 4.862 125.303 120.200 0.402 0.000 2.175 42 E HA 0.448 4.801 4.350 0.006 0.000 0.278 42 E C -2.457 174.412 176.600 0.448 0.000 0.969 42 E CA -2.524 54.082 56.400 0.343 0.000 0.796 42 E CB 1.446 31.258 29.700 0.188 0.000 1.104 42 E HN 0.034 nan 8.360 nan 0.000 0.395 43 P HA -0.038 nan 4.420 nan 0.000 0.265 43 P C -1.133 176.250 177.300 0.139 0.000 1.193 43 P CA 0.139 63.292 63.100 0.089 0.000 0.765 43 P CB 0.252 31.988 31.700 0.060 0.000 0.823 44 F N 2.744 122.625 119.950 -0.115 0.000 2.531 44 F HA 0.590 5.120 4.527 0.005 0.000 0.273 44 F C -0.028 175.746 175.800 -0.042 0.000 0.960 44 F CA 0.573 58.573 58.000 -0.001 0.000 1.207 44 F CB 0.386 39.459 39.000 0.121 0.000 1.012 44 F HN 0.398 nan 8.300 nan 0.000 0.738 45 A N -0.209 122.562 122.820 -0.080 0.000 2.597 45 A HA 0.660 4.984 4.320 0.006 0.000 0.292 45 A C -1.127 176.344 177.584 -0.188 0.000 1.057 45 A CA 0.093 52.023 52.037 -0.179 0.000 0.674 45 A CB 0.653 19.560 19.000 -0.155 0.000 1.278 45 A HN 0.550 nan 8.150 nan 0.000 0.416 46 S N -0.569 114.995 115.700 -0.226 0.000 2.625 46 S HA 0.990 5.463 4.470 0.006 0.000 0.271 46 S C -0.211 174.234 174.600 -0.258 0.000 1.161 46 S CA -0.042 57.957 58.200 -0.336 0.000 0.820 46 S CB 1.238 64.118 63.200 -0.533 0.000 1.137 46 S HN 2.703 nan 8.310 nan 0.000 0.470 47 G N 0.288 108.921 108.800 -0.278 0.000 2.342 47 G HA2 0.521 4.485 3.960 0.006 0.000 0.297 47 G HA3 0.521 4.485 3.960 0.006 0.000 0.297 47 G C -2.356 172.447 174.900 -0.161 0.000 1.313 47 G CA -0.895 44.096 45.100 -0.181 0.000 0.830 47 G HN 0.677 nan 8.290 nan 0.000 0.506 48 K N 0.561 120.897 120.400 -0.108 0.000 2.316 48 K HA 0.593 4.917 4.320 0.006 0.000 0.251 48 K C 0.125 176.679 176.600 -0.076 0.000 0.934 48 K CA -0.583 55.654 56.287 -0.083 0.000 0.802 48 K CB 2.027 34.494 32.500 -0.055 0.000 1.171 48 K HN 0.825 nan 8.250 nan 0.000 0.426 49 T N -0.857 113.647 114.554 -0.083 0.000 2.926 49 T HA 0.086 4.440 4.350 0.006 0.000 0.307 49 T C 0.863 175.532 174.700 -0.051 0.000 1.059 49 T CA -0.644 61.405 62.100 -0.084 0.000 1.122 49 T CB 0.825 69.625 68.868 -0.113 0.000 0.972 49 T HN 0.571 nan 8.240 nan 0.000 0.545 50 S N 1.536 117.215 115.700 -0.035 0.000 2.652 50 S HA 0.228 4.701 4.470 0.006 0.000 0.267 50 S C 1.141 175.735 174.600 -0.011 0.000 1.201 50 S CA -0.857 57.336 58.200 -0.011 0.000 0.996 50 S CB 0.388 63.597 63.200 0.015 0.000 1.054 50 S HN 0.727 nan 8.310 nan 0.000 0.561 51 E N 0.791 120.990 120.200 -0.001 0.000 2.333 51 E HA -0.091 4.263 4.350 0.006 0.000 0.198 51 E C 1.900 178.500 176.600 0.001 0.000 1.007 51 E CA 1.343 57.744 56.400 0.001 0.000 0.845 51 E CB -0.462 29.240 29.700 0.004 0.000 0.766 51 E HN 0.762 nan 8.360 nan 0.000 0.507 52 S N -1.095 114.607 115.700 0.003 0.000 2.575 52 S HA 0.241 4.715 4.470 0.006 0.000 0.215 52 S C 1.498 176.089 174.600 -0.015 0.000 0.966 52 S CA 0.517 58.720 58.200 0.004 0.000 0.911 52 S CB 0.346 63.560 63.200 0.024 0.000 0.780 52 S HN 0.254 nan 8.310 nan 0.000 0.514 53 G N 0.505 109.284 108.800 -0.035 0.000 2.148 53 G HA2 -0.247 3.716 3.960 0.006 0.000 0.254 53 G HA3 -0.247 3.716 3.960 0.006 0.000 0.254 53 G C -0.267 174.577 174.900 -0.093 0.000 0.981 53 G CA 0.366 45.422 45.100 -0.073 0.000 0.670 53 G HN 0.628 nan 8.290 nan 0.000 0.528 54 E N -0.976 119.178 120.200 -0.077 0.000 2.212 54 E HA 0.691 5.045 4.350 0.006 0.000 0.270 54 E C -0.826 175.670 176.600 -0.173 0.000 0.956 54 E CA -1.059 55.250 56.400 -0.152 0.000 0.825 54 E CB 2.100 31.727 29.700 -0.121 0.000 1.167 54 E HN 0.161 nan 8.360 nan 0.000 0.400 55 L N 3.276 124.323 121.223 -0.293 0.000 2.372 55 L HA 0.307 4.650 4.340 0.006 0.000 0.273 55 L C -1.310 175.366 176.870 -0.324 0.000 0.989 55 L CA -0.302 54.407 54.840 -0.218 0.000 0.841 55 L CB 0.622 42.582 42.059 -0.164 0.000 1.225 55 L HN 0.567 nan 8.230 nan 0.000 0.414 56 H N 3.109 122.139 119.070 -0.067 0.000 2.615 56 H HA 0.574 5.132 4.556 0.004 0.000 0.346 56 H C 0.729 176.013 175.328 -0.072 0.000 1.200 56 H CA -0.055 55.953 56.048 -0.066 0.000 1.264 56 H CB 1.959 31.688 29.762 -0.055 0.000 1.699 56 H HN 0.760 nan 8.280 nan 0.000 0.567 57 G N 0.845 109.685 108.800 0.066 0.000 2.143 57 G HA2 -0.267 3.697 3.960 0.006 0.000 0.248 57 G HA3 -0.267 3.697 3.960 0.006 0.000 0.248 57 G C 1.106 175.976 174.900 -0.050 0.000 0.991 57 G CA 0.567 45.666 45.100 -0.001 0.000 0.689 57 G HN 0.536 nan 8.290 nan 0.000 0.522 58 L N -1.043 120.137 121.223 -0.071 0.000 2.046 58 L HA 0.136 4.479 4.340 0.006 0.000 0.208 58 L C 1.842 178.646 176.870 -0.109 0.000 1.077 58 L CA 2.147 56.931 54.840 -0.095 0.000 0.747 58 L CB -0.181 41.825 42.059 -0.088 0.000 0.896 58 L HN 0.495 nan 8.230 nan 0.000 0.432 59 T N -2.569 111.931 114.554 -0.090 0.000 2.647 59 T HA 0.446 4.799 4.350 0.006 0.000 0.295 59 T C -0.935 173.751 174.700 -0.023 0.000 1.126 59 T CA -0.071 61.994 62.100 -0.059 0.000 1.040 59 T CB 1.669 70.591 68.868 0.090 0.000 1.472 59 T HN 0.200 nan 8.240 nan 0.000 0.500 60 T N -1.501 113.082 114.554 0.049 0.000 2.901 60 T HA 0.513 4.867 4.350 0.006 0.000 0.293 60 T C 0.898 175.683 174.700 0.143 0.000 1.084 60 T CA -0.494 61.645 62.100 0.065 0.000 1.008 60 T CB 1.732 70.629 68.868 0.048 0.000 1.170 60 T HN 0.694 nan 8.240 nan 0.000 0.509 61 E N 0.275 120.548 120.200 0.123 0.000 2.097 61 E HA -0.257 4.097 4.350 0.006 0.000 0.196 61 E C 1.743 178.445 176.600 0.170 0.000 1.000 61 E CA 1.829 58.324 56.400 0.159 0.000 0.804 61 E CB -0.000 29.764 29.700 0.107 0.000 0.740 61 E HN 0.846 nan 8.360 nan 0.000 0.454 62 E N 0.318 120.597 120.200 0.131 0.000 2.072 62 E HA -0.233 4.120 4.350 0.006 0.000 0.191 62 E C 2.026 178.721 176.600 0.159 0.000 0.985 62 E CA 1.305 57.776 56.400 0.119 0.000 0.801 62 E CB -0.026 29.724 29.700 0.083 0.000 0.750 62 E HN 0.262 nan 8.360 nan 0.000 0.452 63 E N -0.716 119.606 120.200 0.203 0.000 2.230 63 E HA -0.109 4.245 4.350 0.006 0.000 0.192 63 E C 0.046 176.918 176.600 0.453 0.000 0.987 63 E CA -0.031 56.540 56.400 0.285 0.000 0.841 63 E CB 0.051 29.895 29.700 0.240 0.000 0.783 63 E HN 0.176 nan 8.360 nan 0.000 0.481 64 F N 3.149 123.239 119.950 0.233 0.000 2.659 64 F HA 0.104 4.635 4.527 0.007 0.000 0.360 64 F C 0.117 175.990 175.800 0.122 0.000 1.218 64 F CA -0.896 57.201 58.000 0.163 0.000 1.317 64 F CB -0.427 38.612 39.000 0.065 0.000 1.697 64 F HN -0.231 nan 8.300 nan 0.000 0.637 65 V N 0.202 120.140 119.914 0.041 0.000 3.214 65 V HA 0.331 4.454 4.120 0.006 0.000 0.306 65 V C 0.505 176.516 176.094 -0.138 0.000 1.078 65 V CA -1.157 61.125 62.300 -0.029 0.000 1.077 65 V CB 0.618 32.458 31.823 0.029 0.000 1.121 65 V HN 0.406 nan 8.190 nan 0.000 0.468 66 E N 0.950 121.094 120.200 -0.094 0.000 2.442 66 E HA 0.462 4.815 4.350 0.006 0.000 0.262 66 E C 0.351 176.893 176.600 -0.097 0.000 1.004 66 E CA 1.052 57.398 56.400 -0.090 0.000 0.928 66 E CB 0.524 30.198 29.700 -0.042 0.000 0.937 66 E HN 1.225 nan 8.360 nan 0.000 0.446 67 G N 1.590 110.329 108.800 -0.102 0.000 2.337 67 G HA2 0.182 4.146 3.960 0.006 0.000 0.298 67 G HA3 0.182 4.146 3.960 0.006 0.000 0.298 67 G C -1.319 173.431 174.900 -0.250 0.000 1.335 67 G CA -1.085 43.881 45.100 -0.223 0.000 0.875 67 G HN 0.391 nan 8.290 nan 0.000 0.579 68 I N 0.671 121.025 120.570 -0.360 0.000 2.353 68 I HA 0.502 4.676 4.170 0.006 0.000 0.293 68 I C -0.736 175.129 176.117 -0.420 0.000 0.992 68 I CA -0.599 60.545 61.300 -0.261 0.000 1.268 68 I CB 1.188 39.106 38.000 -0.137 0.000 1.387 68 I HN 0.408 nan 8.210 nan 0.000 0.478 69 Y N 4.570 124.624 120.300 -0.410 0.000 2.524 69 Y HA 0.508 5.062 4.550 0.006 0.000 0.344 69 Y C -0.127 175.537 175.900 -0.393 0.000 1.012 69 Y CA -0.964 56.901 58.100 -0.393 0.000 1.068 69 Y CB 1.884 39.931 38.460 -0.689 0.000 1.249 69 Y HN 0.381 nan 8.280 nan 0.000 0.468 70 K N 1.480 121.801 120.400 -0.131 0.000 2.376 70 K HA 0.732 5.056 4.320 0.006 0.000 0.257 70 K C -2.122 174.480 176.600 0.005 0.000 0.939 70 K CA -0.588 55.524 56.287 -0.293 0.000 0.809 70 K CB 1.390 33.253 32.500 -1.062 0.000 1.121 70 K HN 0.526 nan 8.250 nan 0.000 0.425 71 V N 4.014 123.976 119.914 0.080 0.000 2.357 71 V HA 0.251 4.374 4.120 0.006 0.000 0.284 71 V C -0.524 175.602 176.094 0.054 0.000 1.018 71 V CA -0.670 61.701 62.300 0.118 0.000 0.841 71 V CB 1.199 33.125 31.823 0.171 0.000 0.991 71 V HN 0.838 nan 8.190 nan 0.000 0.437 72 E N 5.252 125.496 120.200 0.074 0.000 2.109 72 E HA 0.527 4.881 4.350 0.006 0.000 0.278 72 E C -1.078 175.530 176.600 0.013 0.000 0.954 72 E CA -0.536 55.871 56.400 0.011 0.000 0.779 72 E CB 1.110 30.821 29.700 0.017 0.000 1.093 72 E HN 0.652 nan 8.360 nan 0.000 0.401 73 I N 4.189 124.741 120.570 -0.031 0.000 2.330 73 I HA 0.148 4.322 4.170 0.006 0.000 0.289 73 I C -0.469 175.651 176.117 0.006 0.000 1.001 73 I CA -0.786 60.486 61.300 -0.046 0.000 1.193 73 I CB 1.345 39.268 38.000 -0.128 0.000 1.345 73 I HN 0.427 nan 8.210 nan 0.000 0.461 74 D N 5.279 125.706 120.400 0.044 0.000 2.608 74 D HA 0.015 4.658 4.640 0.006 0.000 0.224 74 D C 1.644 177.991 176.300 0.078 0.000 1.123 74 D CA 0.100 54.166 54.000 0.109 0.000 1.030 74 D CB 0.506 41.383 40.800 0.127 0.000 1.093 74 D HN 0.626 nan 8.370 nan 0.000 0.497 75 T N -1.868 112.732 114.554 0.076 0.000 2.904 75 T HA -0.166 4.187 4.350 0.006 0.000 0.267 75 T C 1.759 176.605 174.700 0.243 0.000 1.059 75 T CA 0.598 62.757 62.100 0.097 0.000 1.137 75 T CB 0.232 69.188 68.868 0.148 0.000 0.879 75 T HN 0.187 nan 8.240 nan 0.000 0.467 76 K N 1.126 121.660 120.400 0.224 0.000 2.032 76 K HA -0.094 4.229 4.320 0.006 0.000 0.209 76 K C 2.552 179.266 176.600 0.190 0.000 1.048 76 K CA 1.612 58.032 56.287 0.221 0.000 0.927 76 K CB -0.353 32.204 32.500 0.095 0.000 0.712 76 K HN 0.341 nan 8.250 nan 0.000 0.441 77 S N -0.053 115.729 115.700 0.136 0.000 2.382 77 S HA -0.162 4.311 4.470 0.006 0.000 0.228 77 S C 1.549 176.195 174.600 0.077 0.000 1.027 77 S CA 1.148 59.408 58.200 0.099 0.000 0.991 77 S CB -0.447 62.805 63.200 0.087 0.000 0.823 77 S HN 0.420 nan 8.310 nan 0.000 0.469 78 Y N 0.983 121.234 120.300 -0.083 0.000 2.097 78 Y HA -0.208 4.344 4.550 0.003 0.000 0.282 78 Y C 1.851 177.621 175.900 -0.217 0.000 1.152 78 Y CA 1.393 59.353 58.100 -0.233 0.000 1.136 78 Y CB -0.614 37.579 38.460 -0.444 0.000 0.975 78 Y HN 0.282 nan 8.280 nan 0.000 0.498 79 W N 0.716 122.037 121.300 0.035 0.000 2.381 79 W HA -0.114 4.552 4.660 0.009 0.000 0.301 79 W C 2.486 178.966 176.519 -0.065 0.000 1.205 79 W CA 1.233 58.553 57.345 -0.042 0.000 1.285 79 W CB -0.265 29.250 29.460 0.091 0.000 1.133 79 W HN -0.100 nan 8.180 nan 0.000 0.521 80 K N 0.267 120.776 120.400 0.182 0.000 2.032 80 K HA -0.196 4.128 4.320 0.006 0.000 0.209 80 K C 2.237 178.855 176.600 0.029 0.000 1.048 80 K CA 1.645 57.991 56.287 0.098 0.000 0.927 80 K CB -0.602 31.945 32.500 0.079 0.000 0.712 80 K HN 0.124 nan 8.250 nan 0.000 0.441 81 A N 0.857 123.657 122.820 -0.033 0.000 2.019 81 A HA -0.106 4.218 4.320 0.006 0.000 0.219 81 A C 1.825 179.357 177.584 -0.087 0.000 1.164 81 A CA 1.211 53.206 52.037 -0.069 0.000 0.644 81 A CB -0.372 18.565 19.000 -0.106 0.000 0.805 81 A HN 0.209 nan 8.150 nan 0.000 0.449 82 L N -1.327 119.831 121.223 -0.108 0.000 2.592 82 L HA 0.217 4.561 4.340 0.006 0.000 0.227 82 L C 1.519 178.406 176.870 0.028 0.000 1.127 82 L CA 0.418 55.218 54.840 -0.066 0.000 0.884 82 L CB -0.148 41.848 42.059 -0.106 0.000 1.065 82 L HN 0.544 nan 8.230 nan 0.000 0.457 83 G N 1.424 110.251 108.800 0.044 0.000 2.176 83 G HA2 -0.285 3.679 3.960 0.006 0.000 0.252 83 G HA3 -0.285 3.679 3.960 0.006 0.000 0.252 83 G C 0.012 174.961 174.900 0.082 0.000 1.024 83 G CA 0.027 45.160 45.100 0.055 0.000 0.755 83 G HN 0.335 nan 8.290 nan 0.000 0.507 84 I N 0.724 121.375 120.570 0.135 0.000 2.406 84 I HA 0.372 4.545 4.170 0.006 0.000 0.290 84 I C 0.660 176.851 176.117 0.124 0.000 0.999 84 I CA -0.759 60.620 61.300 0.132 0.000 1.124 84 I CB 2.017 40.133 38.000 0.194 0.000 1.289 84 I HN 0.105 nan 8.210 nan 0.000 0.441 85 S N 8.160 123.909 115.700 0.082 0.000 2.481 85 S HA 0.280 4.753 4.470 0.006 0.000 0.282 85 S C -2.127 172.515 174.600 0.069 0.000 1.243 85 S CA -0.857 57.398 58.200 0.093 0.000 1.078 85 S CB 0.085 63.352 63.200 0.112 0.000 0.916 85 S HN 0.385 nan 8.310 nan 0.000 0.495 86 P HA 0.335 nan 4.420 nan 0.000 0.287 86 P C 0.154 177.277 177.300 -0.296 0.000 1.290 86 P CA -0.752 62.258 63.100 -0.152 0.000 0.889 86 P CB 0.926 32.656 31.700 0.050 0.000 1.190 87 F N 0.603 120.112 119.950 -0.734 0.000 2.243 87 F HA 0.140 4.669 4.527 0.004 0.000 0.287 87 F C 0.852 176.372 175.800 -0.467 0.000 1.067 87 F CA 0.873 58.358 58.000 -0.858 0.000 1.304 87 F CB -0.642 37.567 39.000 -1.318 0.000 1.087 87 F HN 0.277 nan 8.300 nan 0.000 0.513 88 H N 0.613 119.595 119.070 -0.147 0.000 2.551 88 H HA 0.161 4.720 4.556 0.005 0.000 0.358 88 H C 1.249 176.462 175.328 -0.191 0.000 1.151 88 H CA -0.022 55.935 56.048 -0.153 0.000 1.374 88 H CB 0.622 30.490 29.762 0.176 0.000 1.473 88 H HN 0.070 nan 8.280 nan 0.000 0.574 89 E N 1.248 121.333 120.200 -0.191 0.000 2.046 89 E HA -0.055 4.299 4.350 0.006 0.000 0.190 89 E C -0.131 176.204 176.600 -0.441 0.000 0.982 89 E CA 1.248 57.402 56.400 -0.410 0.000 0.800 89 E CB 0.102 29.393 29.700 -0.682 0.000 0.756 89 E HN 0.744 nan 8.360 nan 0.000 0.449 90 H N -2.708 116.395 119.070 0.054 0.000 2.981 90 H HA 0.646 5.205 4.556 0.005 0.000 0.327 90 H C -1.180 174.096 175.328 -0.086 0.000 1.342 90 H CA -0.643 55.401 56.048 -0.007 0.000 1.123 90 H CB 0.949 30.696 29.762 -0.025 0.000 1.851 90 H HN 0.049 nan 8.280 nan 0.000 0.531 91 A N 0.908 123.658 122.820 -0.118 0.000 2.290 91 A HA 0.524 4.848 4.320 0.006 0.000 0.310 91 A C -0.575 176.932 177.584 -0.128 0.000 1.202 91 A CA -0.757 51.017 52.037 -0.438 0.000 0.837 91 A CB 0.371 18.762 19.000 -1.015 0.000 1.139 91 A HN 0.552 nan 8.150 nan 0.000 0.509 92 E N 1.857 122.055 120.200 -0.003 0.000 2.171 92 E HA 0.470 4.823 4.350 0.006 0.000 0.271 92 E C -1.245 175.392 176.600 0.062 0.000 0.916 92 E CA -0.598 55.811 56.400 0.015 0.000 0.774 92 E CB 2.040 31.752 29.700 0.019 0.000 1.128 92 E HN 0.278 nan 8.360 nan 0.000 0.403 93 V N 2.862 122.815 119.914 0.065 0.000 2.376 93 V HA 0.303 4.427 4.120 0.006 0.000 0.287 93 V C -0.213 176.010 176.094 0.215 0.000 1.015 93 V CA -0.844 61.548 62.300 0.154 0.000 0.834 93 V CB 1.679 33.598 31.823 0.161 0.000 1.001 93 V HN 0.392 nan 8.190 nan 0.000 0.428 94 V N 6.682 126.728 119.914 0.220 0.000 2.448 94 V HA 0.752 4.876 4.120 0.006 0.000 0.295 94 V C -0.504 175.779 176.094 0.316 0.000 1.025 94 V CA -0.500 61.908 62.300 0.180 0.000 0.859 94 V CB 1.270 33.165 31.823 0.119 0.000 0.988 94 V HN 0.837 nan 8.190 nan 0.000 0.431 95 F N 1.125 121.152 119.950 0.130 0.000 2.713 95 F HA 0.764 5.295 4.527 0.005 0.000 0.311 95 F C -0.529 175.344 175.800 0.121 0.000 1.141 95 F CA -0.890 57.178 58.000 0.113 0.000 0.939 95 F CB 1.475 40.531 39.000 0.093 0.000 1.325 95 F HN 0.218 nan 8.300 nan 0.000 0.453 96 T N 2.010 116.707 114.554 0.239 0.000 2.799 96 T HA 0.703 5.056 4.350 0.006 0.000 0.286 96 T C -0.118 174.711 174.700 0.215 0.000 0.973 96 T CA -0.230 61.941 62.100 0.118 0.000 1.035 96 T CB 1.178 70.103 68.868 0.094 0.000 0.932 96 T HN 0.906 nan 8.240 nan 0.000 0.469 97 A N 3.862 126.716 122.820 0.057 0.000 2.328 97 A HA 0.609 4.932 4.320 0.006 0.000 0.284 97 A C 0.225 177.830 177.584 0.036 0.000 1.160 97 A CA -0.560 51.436 52.037 -0.068 0.000 0.818 97 A CB 0.138 18.795 19.000 -0.572 0.000 1.087 97 A HN 0.675 nan 8.150 nan 0.000 0.504 98 N N 1.236 120.049 118.700 0.189 0.000 2.258 98 N HA 0.259 5.003 4.740 0.006 0.000 0.299 98 N C -0.391 175.210 175.510 0.152 0.000 1.047 98 N CA -0.562 52.574 53.050 0.143 0.000 0.814 98 N CB 1.894 40.471 38.487 0.151 0.000 1.413 98 N HN 0.478 nan 8.380 nan 0.000 0.478 99 D N 0.775 121.228 120.400 0.089 0.000 2.269 99 D HA -0.003 4.641 4.640 0.006 0.000 0.208 99 D C 1.209 177.551 176.300 0.071 0.000 0.963 99 D CA 0.828 54.878 54.000 0.083 0.000 0.864 99 D CB 0.356 41.189 40.800 0.055 0.000 0.936 99 D HN 0.458 nan 8.370 nan 0.000 0.505 100 S N 0.104 115.841 115.700 0.062 0.000 2.404 100 S HA -0.048 4.426 4.470 0.006 0.000 0.216 100 S C 1.464 176.086 174.600 0.036 0.000 1.039 100 S CA 1.256 59.483 58.200 0.045 0.000 1.062 100 S CB -0.826 62.399 63.200 0.042 0.000 1.046 100 S HN 0.371 nan 8.310 nan 0.000 0.415 101 G N 2.441 111.262 108.800 0.036 0.000 2.443 101 G HA2 0.240 4.203 3.960 0.006 0.000 0.286 101 G HA3 0.240 4.203 3.960 0.006 0.000 0.286 101 G C -2.569 172.316 174.900 -0.026 0.000 1.393 101 G CA -0.695 44.407 45.100 0.003 0.000 1.080 101 G HN 0.265 nan 8.290 nan 0.000 0.566 102 P HA 0.229 nan 4.420 nan 0.000 0.268 102 P C 0.143 177.346 177.300 -0.160 0.000 1.208 102 P CA -0.016 63.016 63.100 -0.114 0.000 0.777 102 P CB 0.590 32.198 31.700 -0.154 0.000 0.875 103 R N 0.353 120.798 120.500 -0.092 0.000 2.312 103 R HA 0.165 4.509 4.340 0.006 0.000 0.205 103 R C 0.496 176.791 176.300 -0.008 0.000 0.904 103 R CA 0.283 56.382 56.100 -0.002 0.000 1.052 103 R CB 0.092 30.429 30.300 0.063 0.000 1.014 103 R HN 0.362 nan 8.270 nan 0.000 0.503 104 R N 0.517 120.938 120.500 -0.132 0.000 2.255 104 R HA 0.266 4.610 4.340 0.006 0.000 0.326 104 R C -1.181 174.985 176.300 -0.224 0.000 0.986 104 R CA -0.517 55.533 56.100 -0.083 0.000 0.847 104 R CB 1.137 31.405 30.300 -0.054 0.000 1.111 104 R HN -0.002 nan 8.270 nan 0.000 0.452 105 Y N 0.945 121.220 120.300 -0.041 0.000 2.334 105 Y HA 0.231 4.784 4.550 0.005 0.000 0.336 105 Y C 0.291 176.110 175.900 -0.135 0.000 0.960 105 Y CA -0.457 57.587 58.100 -0.093 0.000 1.164 105 Y CB 2.189 40.596 38.460 -0.090 0.000 1.155 105 Y HN 0.396 nan 8.280 nan 0.000 0.478 106 T N 5.454 119.997 114.554 -0.020 0.000 2.758 106 T HA 0.424 4.777 4.350 0.006 0.000 0.285 106 T C -0.293 174.362 174.700 -0.075 0.000 0.981 106 T CA -0.525 61.541 62.100 -0.057 0.000 0.965 106 T CB 0.345 69.177 68.868 -0.061 0.000 0.927 106 T HN 0.260 nan 8.240 nan 0.000 0.448 107 I N 3.743 124.258 120.570 -0.092 0.000 2.291 107 I HA 0.441 4.614 4.170 0.006 0.000 0.290 107 I C 0.672 176.744 176.117 -0.075 0.000 1.050 107 I CA -0.869 60.374 61.300 -0.095 0.000 1.245 107 I CB 0.034 37.980 38.000 -0.089 0.000 1.405 107 I HN 0.630 nan 8.210 nan 0.000 0.478 108 A N 5.779 128.565 122.820 -0.056 0.000 2.303 108 A HA 0.904 5.227 4.320 0.006 0.000 0.317 108 A C -0.141 177.428 177.584 -0.026 0.000 1.149 108 A CA -0.415 51.595 52.037 -0.046 0.000 0.822 108 A CB 1.140 20.120 19.000 -0.033 0.000 1.131 108 A HN 0.799 nan 8.150 nan 0.000 0.493 109 A N 1.168 123.969 122.820 -0.033 0.000 2.449 109 A HA 0.663 4.987 4.320 0.006 0.000 0.302 109 A C -1.428 176.158 177.584 0.004 0.000 1.048 109 A CA -0.406 51.626 52.037 -0.009 0.000 0.708 109 A CB 1.303 20.266 19.000 -0.061 0.000 1.274 109 A HN 1.595 nan 8.150 nan 0.000 0.410 110 L N 2.879 124.142 121.223 0.067 0.000 2.343 110 L HA 0.691 5.035 4.340 0.006 0.000 0.278 110 L C -1.380 175.591 176.870 0.169 0.000 0.996 110 L CA -0.239 54.654 54.840 0.088 0.000 0.831 110 L CB 1.011 43.123 42.059 0.088 0.000 1.232 110 L HN 0.610 nan 8.230 nan 0.000 0.413 111 L N 4.286 125.622 121.223 0.189 0.000 2.307 111 L HA 0.695 5.039 4.340 0.006 0.000 0.284 111 L C -0.017 177.201 176.870 0.581 0.000 1.023 111 L CA -0.362 54.705 54.840 0.378 0.000 0.810 111 L CB 1.667 43.907 42.059 0.302 0.000 1.231 111 L HN 0.603 nan 8.230 nan 0.000 0.423 112 S N 2.042 118.050 115.700 0.514 0.000 2.599 112 S HA 0.458 4.932 4.470 0.006 0.000 0.294 112 S C -2.005 172.553 174.600 -0.070 0.000 1.094 112 S CA -1.019 57.334 58.200 0.255 0.000 0.931 112 S CB 2.401 65.688 63.200 0.144 0.000 1.093 112 S HN 0.363 nan 8.310 nan 0.000 0.488 113 P HA -0.071 nan 4.420 nan 0.000 0.216 113 P C 0.068 177.299 177.300 -0.115 0.000 1.150 113 P CA 1.430 64.082 63.100 -0.747 0.000 0.843 113 P CB 0.067 31.448 31.700 -0.532 0.000 0.787 114 Y N -1.955 118.294 120.300 -0.086 0.000 2.660 114 Y HA 0.482 5.034 4.550 0.004 0.000 0.254 114 Y C 0.554 176.501 175.900 0.079 0.000 1.176 114 Y CA -0.133 57.958 58.100 -0.015 0.000 1.195 114 Y CB 0.581 38.954 38.460 -0.145 0.000 1.190 114 Y HN -0.178 nan 8.280 nan 0.000 0.535 115 S N 0.117 115.990 115.700 0.288 0.000 2.543 115 S HA 0.625 5.098 4.470 0.006 0.000 0.274 115 S C -1.874 172.872 174.600 0.242 0.000 1.149 115 S CA -0.517 57.806 58.200 0.204 0.000 0.866 115 S CB 0.688 63.944 63.200 0.092 0.000 1.111 115 S HN 0.187 nan 8.310 nan 0.000 0.457 116 Y N 0.322 120.666 120.300 0.074 0.000 2.597 116 Y HA 0.835 5.389 4.550 0.006 0.000 0.340 116 Y C -0.678 175.234 175.900 0.020 0.000 1.097 116 Y CA -0.825 57.301 58.100 0.044 0.000 1.037 116 Y CB 1.024 39.485 38.460 0.002 0.000 1.305 116 Y HN 0.664 nan 8.280 nan 0.000 0.463 117 S N 0.919 116.755 115.700 0.227 0.000 2.566 117 S HA 0.826 5.299 4.470 0.006 0.000 0.298 117 S C -1.015 173.703 174.600 0.197 0.000 1.083 117 S CA -0.561 57.721 58.200 0.137 0.000 0.978 117 S CB 1.980 65.222 63.200 0.071 0.000 1.073 117 S HN 1.069 nan 8.310 nan 0.000 0.491 118 T N 1.246 115.889 114.554 0.149 0.000 2.916 118 T HA 0.706 5.059 4.350 0.006 0.000 0.298 118 T C -1.330 173.404 174.700 0.057 0.000 1.031 118 T CA -0.225 61.940 62.100 0.109 0.000 0.993 118 T CB 1.617 70.568 68.868 0.138 0.000 1.045 118 T HN 0.798 nan 8.240 nan 0.000 0.454 119 T N 2.867 117.435 114.554 0.024 0.000 2.912 119 T HA 0.738 5.091 4.350 0.006 0.000 0.299 119 T C -0.813 173.873 174.700 -0.024 0.000 1.052 119 T CA -0.621 61.482 62.100 0.005 0.000 0.996 119 T CB 1.588 70.457 68.868 0.003 0.000 1.070 119 T HN 0.838 nan 8.240 nan 0.000 0.465 120 A N 2.369 125.168 122.820 -0.033 0.000 2.260 120 A HA 0.689 5.012 4.320 0.006 0.000 0.314 120 A C -0.344 177.208 177.584 -0.052 0.000 1.257 120 A CA -0.556 51.443 52.037 -0.063 0.000 0.871 120 A CB 0.352 19.306 19.000 -0.076 0.000 1.166 120 A HN 0.679 nan 8.150 nan 0.000 0.522 121 V N 4.203 124.080 119.914 -0.062 0.000 2.311 121 V HA 0.318 4.442 4.120 0.006 0.000 0.275 121 V C -0.320 175.710 176.094 -0.106 0.000 1.022 121 V CA -0.388 61.872 62.300 -0.066 0.000 0.830 121 V CB 1.068 32.860 31.823 -0.052 0.000 1.012 121 V HN 0.588 nan 8.190 nan 0.000 0.452 122 V N 5.203 125.035 119.914 -0.136 0.000 2.334 122 V HA 0.708 4.831 4.120 0.006 0.000 0.281 122 V C 0.366 176.349 176.094 -0.184 0.000 1.016 122 V CA -0.120 62.032 62.300 -0.248 0.000 0.832 122 V CB 1.472 33.115 31.823 -0.300 0.000 0.999 122 V HN 1.016 nan 8.190 nan 0.000 0.439 123 T N 1.505 115.952 114.554 -0.178 0.000 2.716 123 T HA 0.590 4.944 4.350 0.006 0.000 0.286 123 T C -0.595 174.045 174.700 -0.099 0.000 1.052 123 T CA -0.893 61.140 62.100 -0.111 0.000 1.024 123 T CB 2.301 71.124 68.868 -0.075 0.000 1.349 123 T HN 0.358 nan 8.240 nan 0.000 0.525 124 N N 0.000 118.663 118.700 -0.061 0.000 1.763 124 N HA 0.000 4.743 4.740 0.006 0.000 0.220 124 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 124 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667