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 2g4e_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGASPFHE 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 0.000 174.976 174.990 -0.023 0.000 1.270 10 C CA 0.000 59.000 59.018 -0.030 0.000 1.963 10 C CB 0.000 27.717 27.740 -0.039 0.000 2.134 11 P HA 0.116 nan 4.420 nan 0.000 0.220 11 P C -0.222 176.979 177.300 -0.166 0.000 1.152 11 P CA 0.574 63.648 63.100 -0.043 0.000 0.812 11 P CB 0.319 32.000 31.700 -0.032 0.000 0.792 12 L N -0.484 120.552 121.223 -0.312 0.000 2.441 12 L HA 0.469 4.809 4.340 0.000 0.000 0.270 12 L C -1.056 175.734 176.870 -0.135 0.000 0.973 12 L CA -0.642 54.008 54.840 -0.316 0.000 0.842 12 L CB 1.273 42.913 42.059 -0.699 0.000 1.239 12 L HN -0.235 nan 8.230 nan 0.000 0.406 13 M N 4.659 124.228 119.600 -0.051 0.000 2.602 13 M HA 0.718 5.198 4.480 0.000 0.000 0.312 13 M C -1.218 175.053 176.300 -0.049 0.000 1.181 13 M CA -1.065 54.229 55.300 -0.009 0.000 0.910 13 M CB 2.434 35.083 32.600 0.082 0.000 1.723 13 M HN 0.251 nan 8.290 nan 0.000 0.459 14 V N 1.701 121.561 119.914 -0.090 0.000 2.577 14 V HA 0.495 4.615 4.120 0.000 0.000 0.303 14 V C -0.786 175.231 176.094 -0.127 0.000 1.042 14 V CA -0.769 61.473 62.300 -0.096 0.000 0.872 14 V CB 2.164 33.925 31.823 -0.103 0.000 0.998 14 V HN 0.765 nan 8.190 nan 0.000 0.423 15 K N 3.449 123.792 120.400 -0.095 0.000 2.397 15 K HA 0.818 5.138 4.320 0.000 0.000 0.253 15 K C -1.717 174.825 176.600 -0.097 0.000 0.932 15 K CA -0.486 55.742 56.287 -0.099 0.000 0.795 15 K CB 2.178 34.642 32.500 -0.059 0.000 1.159 15 K HN 0.494 nan 8.250 nan 0.000 0.424 16 V N 5.556 125.393 119.914 -0.128 0.000 2.487 16 V HA 0.486 4.606 4.120 0.000 0.000 0.298 16 V C -0.437 175.571 176.094 -0.144 0.000 1.028 16 V CA -0.908 61.302 62.300 -0.151 0.000 0.860 16 V CB 1.452 33.135 31.823 -0.233 0.000 0.991 16 V HN 0.699 nan 8.190 nan 0.000 0.427 17 L N 2.949 124.113 121.223 -0.098 0.000 2.333 17 L HA 0.651 4.991 4.340 0.000 0.000 0.269 17 L C -0.650 176.198 176.870 -0.036 0.000 1.010 17 L CA -0.592 54.214 54.840 -0.057 0.000 0.818 17 L CB 2.239 44.297 42.059 -0.002 0.000 1.306 17 L HN 0.573 nan 8.230 nan 0.000 0.430 18 D N 1.022 121.430 120.400 0.014 0.000 2.392 18 D HA 0.342 4.982 4.640 0.000 0.000 0.228 18 D C 0.337 176.763 176.300 0.210 0.000 1.074 18 D CA -0.308 53.773 54.000 0.134 0.000 0.838 18 D CB 2.231 43.122 40.800 0.153 0.000 1.067 18 D HN 0.607 nan 8.370 nan 0.000 0.511 19 A N 3.373 126.363 122.820 0.283 0.000 2.167 19 A HA 0.038 4.358 4.320 0.000 0.000 0.214 19 A C 1.849 179.560 177.584 0.211 0.000 1.151 19 A CA 0.423 52.587 52.037 0.213 0.000 0.735 19 A CB 0.165 19.279 19.000 0.190 0.000 0.802 19 A HN 0.480 nan 8.150 nan 0.000 0.467 20 V N -0.407 119.693 119.914 0.309 0.000 2.331 20 V HA -0.102 4.018 4.120 0.000 0.000 0.242 20 V C 2.366 178.572 176.094 0.186 0.000 1.034 20 V CA 1.814 64.259 62.300 0.241 0.000 1.027 20 V CB -0.564 31.456 31.823 0.329 0.000 0.667 20 V HN 0.499 nan 8.190 nan 0.000 0.457 21 R N 0.204 120.830 120.500 0.210 0.000 2.297 21 R HA 0.245 4.585 4.340 0.000 0.000 0.197 21 R C 1.349 177.713 176.300 0.107 0.000 0.943 21 R CA 0.623 56.808 56.100 0.142 0.000 1.038 21 R CB 0.015 30.400 30.300 0.141 0.000 0.957 21 R HN 0.577 nan 8.270 nan 0.000 0.484 22 G N 1.677 110.545 108.800 0.114 0.000 2.314 22 G HA2 -0.290 3.670 3.960 0.000 0.000 0.292 22 G HA3 -0.290 3.670 3.960 0.000 0.000 0.292 22 G C -0.205 174.733 174.900 0.064 0.000 1.059 22 G CA 0.554 45.702 45.100 0.081 0.000 0.982 22 G HN 0.446 nan 8.290 nan 0.000 0.505 23 S N -1.425 114.316 115.700 0.067 0.000 2.656 23 S HA 0.885 5.355 4.470 0.000 0.000 0.273 23 S C -3.094 171.520 174.600 0.023 0.000 1.168 23 S CA -1.163 57.063 58.200 0.044 0.000 0.817 23 S CB 3.103 66.334 63.200 0.050 0.000 1.146 23 S HN 0.252 nan 8.310 nan 0.000 0.475 24 P HA 0.352 nan 4.420 nan 0.000 0.271 24 P C -0.851 176.407 177.300 -0.070 0.000 1.218 24 P CA -0.110 62.964 63.100 -0.043 0.000 0.780 24 P CB 0.431 32.107 31.700 -0.041 0.000 0.901 25 A N 3.606 126.312 122.820 -0.191 0.000 2.343 25 A HA 0.277 4.597 4.320 0.000 0.000 0.305 25 A C 1.198 178.631 177.584 -0.250 0.000 1.308 25 A CA -0.477 51.314 52.037 -0.410 0.000 0.949 25 A CB -0.846 17.650 19.000 -0.841 0.000 1.148 25 A HN 0.459 nan 8.150 nan 0.000 0.545 26 I N 2.115 122.644 120.570 -0.069 0.000 2.479 26 I HA -0.088 4.082 4.170 0.000 0.000 0.226 26 I C 1.698 177.790 176.117 -0.042 0.000 1.060 26 I CA 0.460 61.738 61.300 -0.037 0.000 1.380 26 I CB -0.187 37.819 38.000 0.010 0.000 1.192 26 I HN 0.655 nan 8.210 nan 0.000 0.411 27 N N 1.816 120.528 118.700 0.020 0.000 2.747 27 N HA -0.009 4.731 4.740 0.000 0.000 0.252 27 N C -0.909 174.597 175.510 -0.008 0.000 1.352 27 N CA 0.102 53.153 53.050 0.003 0.000 0.960 27 N CB -0.361 38.138 38.487 0.020 0.000 1.303 27 N HN -0.043 nan 8.380 nan 0.000 0.518 28 V N 1.261 121.128 119.914 -0.077 0.000 2.406 28 V HA 0.340 4.460 4.120 0.000 0.000 0.272 28 V C 0.721 176.749 176.094 -0.111 0.000 1.043 28 V CA -1.253 60.980 62.300 -0.113 0.000 0.915 28 V CB 0.801 32.467 31.823 -0.262 0.000 0.988 28 V HN 0.298 nan 8.190 nan 0.000 0.466 29 A N 5.356 128.134 122.820 -0.070 0.000 2.450 29 A HA 0.590 4.910 4.320 0.000 0.000 0.255 29 A C -0.294 177.223 177.584 -0.111 0.000 1.096 29 A CA -0.120 51.863 52.037 -0.090 0.000 0.778 29 A CB 0.349 19.349 19.000 -0.001 0.000 1.031 29 A HN 0.744 nan 8.150 nan 0.000 0.494 30 V N 4.984 124.763 119.914 -0.225 0.000 2.525 30 V HA 0.335 4.455 4.120 0.000 0.000 0.299 30 V C -0.649 175.223 176.094 -0.370 0.000 1.034 30 V CA -0.585 61.595 62.300 -0.200 0.000 0.863 30 V CB 1.534 33.256 31.823 -0.169 0.000 0.999 30 V HN 0.953 nan 8.190 nan 0.000 0.423 31 H N 3.179 122.151 119.070 -0.163 0.000 2.466 31 H HA 0.611 5.168 4.556 0.000 0.000 0.338 31 H C -0.944 174.136 175.328 -0.413 0.000 1.091 31 H CA -0.433 55.409 56.048 -0.342 0.000 1.207 31 H CB 2.491 32.013 29.762 -0.400 0.000 1.466 31 H HN 0.398 nan 8.280 nan 0.000 0.493 32 V N 5.146 124.857 119.914 -0.338 0.000 2.459 32 V HA 0.330 4.450 4.120 0.000 0.000 0.295 32 V C -0.471 175.479 176.094 -0.239 0.000 1.029 32 V CA -0.555 61.682 62.300 -0.105 0.000 0.874 32 V CB 0.908 32.848 31.823 0.195 0.000 0.985 32 V HN 0.484 nan 8.190 nan 0.000 0.438 33 F N 2.902 122.970 119.950 0.196 0.000 2.577 33 F HA 0.732 5.260 4.527 0.000 0.000 0.318 33 F C 0.140 176.070 175.800 0.217 0.000 1.065 33 F CA -0.803 57.345 58.000 0.246 0.000 0.929 33 F CB 1.970 41.078 39.000 0.180 0.000 1.237 33 F HN 0.334 nan 8.300 nan 0.000 0.468 34 R N 1.578 122.275 120.500 0.328 0.000 2.637 34 R HA 0.416 4.757 4.340 0.000 0.000 0.291 34 R C -1.010 175.258 176.300 -0.053 0.000 0.963 34 R CA -0.917 55.069 56.100 -0.189 0.000 0.901 34 R CB 1.559 31.537 30.300 -0.536 0.000 1.160 34 R HN 0.693 nan 8.270 nan 0.000 0.457 35 K N 2.506 122.677 120.400 -0.383 0.000 2.378 35 K HA 0.212 4.532 4.320 0.000 0.000 0.288 35 K C -0.531 175.815 176.600 -0.423 0.000 1.057 35 K CA -0.071 55.788 56.287 -0.714 0.000 0.971 35 K CB 0.941 32.875 32.500 -0.943 0.000 0.975 35 K HN 0.661 nan 8.250 nan 0.000 0.475 36 A N 3.300 125.920 122.820 -0.333 0.000 2.313 36 A HA 0.355 4.675 4.320 0.000 0.000 0.261 36 A C 1.216 178.670 177.584 -0.217 0.000 1.090 36 A CA 0.392 52.306 52.037 -0.206 0.000 0.807 36 A CB 0.550 19.470 19.000 -0.132 0.000 1.055 36 A HN 0.928 nan 8.150 nan 0.000 0.492 37 A N 0.418 123.148 122.820 -0.150 0.000 2.032 37 A HA -0.146 4.174 4.320 0.000 0.000 0.221 37 A C 1.135 178.640 177.584 -0.132 0.000 1.165 37 A CA 2.075 54.033 52.037 -0.131 0.000 0.645 37 A CB -0.663 18.282 19.000 -0.090 0.000 0.807 37 A HN 0.887 nan 8.150 nan 0.000 0.453 38 D N -2.150 118.171 120.400 -0.132 0.000 2.460 38 D HA 0.232 4.872 4.640 0.000 0.000 0.229 38 D C -0.230 175.972 176.300 -0.164 0.000 1.170 38 D CA 0.242 54.169 54.000 -0.121 0.000 0.827 38 D CB -0.330 40.416 40.800 -0.089 0.000 0.973 38 D HN 0.243 nan 8.370 nan 0.000 0.496 39 D N -0.668 119.592 120.400 -0.234 0.000 3.059 39 D HA -0.178 4.462 4.640 0.000 0.000 0.213 39 D C -0.163 175.882 176.300 -0.425 0.000 1.144 39 D CA 1.642 55.441 54.000 -0.335 0.000 0.975 39 D CB -1.648 39.010 40.800 -0.236 0.000 1.125 39 D HN 0.609 nan 8.370 nan 0.000 0.412 40 T N -3.226 111.134 114.554 -0.323 0.000 2.899 40 T HA 0.459 4.809 4.350 0.000 0.000 0.284 40 T C 0.155 174.644 174.700 -0.352 0.000 1.004 40 T CA -0.636 61.306 62.100 -0.263 0.000 1.043 40 T CB 0.973 69.776 68.868 -0.109 0.000 1.013 40 T HN 0.182 nan 8.240 nan 0.000 0.518 41 W N 1.898 123.137 121.300 -0.103 0.000 2.316 41 W HA 0.395 5.055 4.660 -0.000 0.000 0.308 41 W C 0.545 177.076 176.519 0.020 0.000 1.106 41 W CA -0.727 56.558 57.345 -0.099 0.000 1.262 41 W CB 0.671 29.953 29.460 -0.297 0.000 1.233 41 W HN 0.835 nan 8.180 nan 0.000 0.447 42 E N 4.095 124.502 120.200 0.344 0.000 2.191 42 E HA 0.507 4.857 4.350 0.000 0.000 0.274 42 E C -2.570 174.317 176.600 0.478 0.000 0.948 42 E CA -2.686 53.914 56.400 0.334 0.000 0.802 42 E CB 1.588 31.392 29.700 0.173 0.000 1.137 42 E HN 0.031 nan 8.360 nan 0.000 0.397 43 P HA -0.107 nan 4.420 nan 0.000 0.261 43 P C -1.209 176.223 177.300 0.221 0.000 1.173 43 P CA 0.454 63.695 63.100 0.236 0.000 0.760 43 P CB 0.132 31.927 31.700 0.158 0.000 0.783 44 F N 3.636 123.579 119.950 -0.011 0.000 2.581 44 F HA 0.584 5.111 4.527 0.000 0.000 0.278 44 F C 0.138 175.944 175.800 0.009 0.000 1.000 44 F CA 0.593 58.630 58.000 0.061 0.000 1.230 44 F CB 0.423 39.530 39.000 0.178 0.000 1.008 44 F HN 0.376 nan 8.300 nan 0.000 0.695 45 A N -0.265 122.531 122.820 -0.040 0.000 2.586 45 A HA 0.710 5.030 4.320 0.000 0.000 0.290 45 A C -1.086 176.397 177.584 -0.168 0.000 1.086 45 A CA 0.078 52.022 52.037 -0.154 0.000 0.665 45 A CB 0.659 19.592 19.000 -0.112 0.000 1.279 45 A HN 0.703 nan 8.150 nan 0.000 0.423 46 S N -1.169 114.406 115.700 -0.209 0.000 2.611 46 S HA 0.911 5.381 4.470 0.000 0.000 0.270 46 S C -0.281 174.156 174.600 -0.271 0.000 1.131 46 S CA 0.238 58.240 58.200 -0.330 0.000 0.826 46 S CB 0.738 63.627 63.200 -0.518 0.000 1.095 46 S HN 2.793 nan 8.310 nan 0.000 0.461 47 G N 0.439 109.054 108.800 -0.308 0.000 2.341 47 G HA2 0.544 4.504 3.960 0.000 0.000 0.299 47 G HA3 0.544 4.504 3.960 0.000 0.000 0.299 47 G C -2.406 172.371 174.900 -0.205 0.000 1.274 47 G CA -0.901 44.072 45.100 -0.213 0.000 0.853 47 G HN 0.712 nan 8.290 nan 0.000 0.493 48 K N 0.840 121.149 120.400 -0.152 0.000 2.378 48 K HA 0.560 4.880 4.320 0.000 0.000 0.252 48 K C 0.098 176.619 176.600 -0.132 0.000 0.931 48 K CA -0.590 55.618 56.287 -0.131 0.000 0.794 48 K CB 2.044 34.488 32.500 -0.094 0.000 1.181 48 K HN 0.858 nan 8.250 nan 0.000 0.425 49 T N -0.513 113.954 114.554 -0.145 0.000 2.937 49 T HA 0.016 4.366 4.350 0.000 0.000 0.316 49 T C 0.912 175.540 174.700 -0.120 0.000 1.079 49 T CA -0.501 61.506 62.100 -0.156 0.000 1.131 49 T CB 0.660 69.422 68.868 -0.177 0.000 1.000 49 T HN 0.583 nan 8.240 nan 0.000 0.549 50 S N 1.524 117.151 115.700 -0.121 0.000 2.546 50 S HA 0.170 4.641 4.470 0.000 0.000 0.265 50 S C 1.357 175.919 174.600 -0.063 0.000 1.190 50 S CA -0.257 57.895 58.200 -0.081 0.000 1.014 50 S CB 0.241 63.398 63.200 -0.072 0.000 1.087 50 S HN 0.925 nan 8.310 nan 0.000 0.525 51 E N 0.061 120.237 120.200 -0.040 0.000 2.347 51 E HA -0.064 4.286 4.350 0.000 0.000 0.196 51 E C 1.281 177.864 176.600 -0.027 0.000 1.008 51 E CA 1.027 57.412 56.400 -0.026 0.000 0.852 51 E CB -0.345 29.347 29.700 -0.014 0.000 0.783 51 E HN 0.615 nan 8.360 nan 0.000 0.505 52 S N -0.400 115.278 115.700 -0.035 0.000 2.577 52 S HA 0.360 4.830 4.470 0.000 0.000 0.219 52 S C 1.484 176.050 174.600 -0.058 0.000 0.962 52 S CA -0.036 58.146 58.200 -0.030 0.000 0.921 52 S CB 0.435 63.630 63.200 -0.009 0.000 0.789 52 S HN 0.500 nan 8.310 nan 0.000 0.497 53 G N 0.790 109.539 108.800 -0.085 0.000 2.168 53 G HA2 -0.256 3.705 3.960 0.000 0.000 0.257 53 G HA3 -0.256 3.705 3.960 0.000 0.000 0.257 53 G C -0.274 174.534 174.900 -0.154 0.000 0.997 53 G CA 0.395 45.422 45.100 -0.123 0.000 0.708 53 G HN 0.628 nan 8.290 nan 0.000 0.520 54 E N -1.194 118.897 120.200 -0.182 0.000 2.221 54 E HA 0.716 5.066 4.350 0.000 0.000 0.268 54 E C -0.836 175.520 176.600 -0.407 0.000 0.933 54 E CA -1.118 55.097 56.400 -0.308 0.000 0.809 54 E CB 2.104 31.584 29.700 -0.368 0.000 1.190 54 E HN 0.183 nan 8.360 nan 0.000 0.406 55 L N 2.961 123.892 121.223 -0.486 0.000 2.427 55 L HA 0.303 4.643 4.340 0.000 0.000 0.264 55 L C -1.488 175.149 176.870 -0.388 0.000 0.989 55 L CA -0.360 54.255 54.840 -0.375 0.000 0.865 55 L CB 0.532 42.454 42.059 -0.230 0.000 1.209 55 L HN 0.546 nan 8.230 nan 0.000 0.430 56 H N 3.030 122.056 119.070 -0.073 0.000 2.615 56 H HA 0.657 5.213 4.556 0.000 0.000 0.346 56 H C 0.858 176.141 175.328 -0.076 0.000 1.200 56 H CA -0.274 55.731 56.048 -0.072 0.000 1.264 56 H CB 1.779 31.506 29.762 -0.059 0.000 1.699 56 H HN 0.718 nan 8.280 nan 0.000 0.567 57 G N 0.639 109.477 108.800 0.064 0.000 2.147 57 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 57 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 57 G C 1.092 175.961 174.900 -0.052 0.000 1.005 57 G CA 0.547 45.643 45.100 -0.006 0.000 0.713 57 G HN 0.542 nan 8.290 nan 0.000 0.515 58 L N -1.017 120.167 121.223 -0.065 0.000 2.017 58 L HA 0.142 4.482 4.340 0.000 0.000 0.208 58 L C 1.804 178.604 176.870 -0.116 0.000 1.073 58 L CA 2.175 56.960 54.840 -0.092 0.000 0.745 58 L CB -0.149 41.864 42.059 -0.078 0.000 0.894 58 L HN 0.518 nan 8.230 nan 0.000 0.432 59 T N -2.514 111.982 114.554 -0.098 0.000 2.681 59 T HA 0.416 4.766 4.350 0.000 0.000 0.296 59 T C -0.827 173.850 174.700 -0.038 0.000 1.157 59 T CA -0.172 61.875 62.100 -0.089 0.000 1.025 59 T CB 1.657 70.546 68.868 0.035 0.000 1.441 59 T HN 0.181 nan 8.240 nan 0.000 0.504 60 T N -1.013 113.555 114.554 0.023 0.000 2.930 60 T HA 0.538 4.888 4.350 0.000 0.000 0.290 60 T C 0.957 175.733 174.700 0.127 0.000 1.052 60 T CA -0.567 61.561 62.100 0.047 0.000 1.017 60 T CB 1.679 70.567 68.868 0.033 0.000 1.137 60 T HN 0.679 nan 8.240 nan 0.000 0.511 61 E N 0.133 120.401 120.200 0.114 0.000 2.085 61 E HA -0.190 4.160 4.350 0.000 0.000 0.194 61 E C 1.867 178.575 176.600 0.179 0.000 0.994 61 E CA 1.504 58.001 56.400 0.162 0.000 0.801 61 E CB 0.068 29.835 29.700 0.112 0.000 0.743 61 E HN 0.662 nan 8.360 nan 0.000 0.453 62 E N 0.402 120.681 120.200 0.131 0.000 2.051 62 E HA -0.210 4.140 4.350 0.000 0.000 0.192 62 E C 1.961 178.658 176.600 0.161 0.000 0.991 62 E CA 1.226 57.697 56.400 0.119 0.000 0.799 62 E CB -0.184 29.564 29.700 0.080 0.000 0.748 62 E HN 0.472 nan 8.360 nan 0.000 0.449 63 E N -0.027 120.290 120.200 0.195 0.000 2.216 63 E HA -0.076 4.274 4.350 0.000 0.000 0.192 63 E C 0.434 177.334 176.600 0.499 0.000 0.988 63 E CA -0.059 56.505 56.400 0.273 0.000 0.834 63 E CB -0.085 29.718 29.700 0.172 0.000 0.772 63 E HN 0.024 nan 8.360 nan 0.000 0.479 64 F N 3.135 123.252 119.950 0.279 0.000 2.679 64 F HA 0.060 4.587 4.527 0.000 0.000 0.351 64 F C 0.197 176.082 175.800 0.142 0.000 1.279 64 F CA -1.093 57.044 58.000 0.228 0.000 1.227 64 F CB -0.323 38.733 39.000 0.092 0.000 1.623 64 F HN -0.303 nan 8.300 nan 0.000 0.666 65 V N 1.218 121.164 119.914 0.053 0.000 2.997 65 V HA 0.431 4.552 4.120 0.000 0.000 0.311 65 V C 0.432 176.434 176.094 -0.154 0.000 1.066 65 V CA -1.212 61.068 62.300 -0.034 0.000 1.039 65 V CB 0.928 32.775 31.823 0.040 0.000 1.081 65 V HN 0.456 nan 8.190 nan 0.000 0.467 66 E N 0.964 121.098 120.200 -0.110 0.000 2.459 66 E HA 0.458 4.808 4.350 0.000 0.000 0.264 66 E C 0.415 176.967 176.600 -0.080 0.000 1.055 66 E CA 1.079 57.423 56.400 -0.094 0.000 0.957 66 E CB 0.504 30.179 29.700 -0.042 0.000 0.952 66 E HN 1.299 nan 8.360 nan 0.000 0.448 67 G N 0.762 109.519 108.800 -0.072 0.000 2.369 67 G HA2 0.101 4.061 3.960 0.000 0.000 0.293 67 G HA3 0.101 4.061 3.960 0.000 0.000 0.293 67 G C -1.294 173.475 174.900 -0.218 0.000 1.301 67 G CA -1.099 43.886 45.100 -0.191 0.000 0.913 67 G HN 0.392 nan 8.290 nan 0.000 0.540 68 I N 0.620 120.984 120.570 -0.343 0.000 2.353 68 I HA 0.522 4.692 4.170 0.000 0.000 0.293 68 I C -0.669 175.200 176.117 -0.414 0.000 0.992 68 I CA -0.602 60.550 61.300 -0.246 0.000 1.268 68 I CB 1.143 39.063 38.000 -0.133 0.000 1.387 68 I HN 0.412 nan 8.210 nan 0.000 0.478 69 Y N 4.505 124.561 120.300 -0.406 0.000 2.524 69 Y HA 0.523 5.073 4.550 0.000 0.000 0.344 69 Y C -0.128 175.537 175.900 -0.391 0.000 1.012 69 Y CA -0.966 56.878 58.100 -0.426 0.000 1.068 69 Y CB 1.922 39.857 38.460 -0.876 0.000 1.249 69 Y HN 0.386 nan 8.280 nan 0.000 0.468 70 K N 1.657 121.994 120.400 -0.104 0.000 2.463 70 K HA 0.694 5.014 4.320 0.000 0.000 0.255 70 K C -2.099 174.526 176.600 0.040 0.000 0.942 70 K CA -0.569 55.571 56.287 -0.244 0.000 0.814 70 K CB 1.348 33.276 32.500 -0.952 0.000 1.122 70 K HN 0.528 nan 8.250 nan 0.000 0.425 71 V N 4.057 124.034 119.914 0.104 0.000 2.350 71 V HA 0.248 4.368 4.120 0.000 0.000 0.276 71 V C -0.387 175.735 176.094 0.047 0.000 1.028 71 V CA -0.585 61.783 62.300 0.114 0.000 0.860 71 V CB 1.153 33.072 31.823 0.161 0.000 0.990 71 V HN 0.809 nan 8.190 nan 0.000 0.453 72 E N 5.145 125.372 120.200 0.046 0.000 2.113 72 E HA 0.513 4.863 4.350 0.000 0.000 0.273 72 E C -1.052 175.536 176.600 -0.019 0.000 0.924 72 E CA -0.545 55.840 56.400 -0.025 0.000 0.764 72 E CB 1.163 30.864 29.700 0.001 0.000 1.104 72 E HN 0.642 nan 8.360 nan 0.000 0.406 73 I N 4.208 124.748 120.570 -0.049 0.000 2.328 73 I HA 0.151 4.321 4.170 0.000 0.000 0.287 73 I C -0.538 175.578 176.117 -0.001 0.000 1.012 73 I CA -0.835 60.428 61.300 -0.062 0.000 1.195 73 I CB 1.190 39.104 38.000 -0.143 0.000 1.350 73 I HN 0.386 nan 8.210 nan 0.000 0.464 74 D N 5.317 125.736 120.400 0.033 0.000 2.541 74 D HA -0.002 4.638 4.640 0.000 0.000 0.231 74 D C 1.671 178.005 176.300 0.057 0.000 1.163 74 D CA 0.136 54.187 54.000 0.085 0.000 1.077 74 D CB 0.490 41.351 40.800 0.103 0.000 1.110 74 D HN 0.618 nan 8.370 nan 0.000 0.499 75 T N -1.780 112.816 114.554 0.069 0.000 2.942 75 T HA -0.131 4.219 4.350 0.000 0.000 0.265 75 T C 1.723 176.562 174.700 0.232 0.000 1.062 75 T CA 0.441 62.594 62.100 0.088 0.000 1.139 75 T CB 0.242 69.194 68.868 0.140 0.000 0.883 75 T HN 0.183 nan 8.240 nan 0.000 0.468 76 K N 1.210 121.742 120.400 0.219 0.000 2.032 76 K HA -0.118 4.202 4.320 0.000 0.000 0.209 76 K C 2.526 179.235 176.600 0.182 0.000 1.048 76 K CA 1.699 58.116 56.287 0.217 0.000 0.927 76 K CB -0.333 32.240 32.500 0.122 0.000 0.712 76 K HN 0.385 nan 8.250 nan 0.000 0.441 77 S N 0.047 115.824 115.700 0.128 0.000 2.368 77 S HA -0.173 4.297 4.470 0.000 0.000 0.225 77 S C 1.608 176.248 174.600 0.067 0.000 1.030 77 S CA 1.226 59.478 58.200 0.088 0.000 0.999 77 S CB -0.527 62.716 63.200 0.072 0.000 0.844 77 S HN 0.414 nan 8.310 nan 0.000 0.459 78 Y N 1.077 121.329 120.300 -0.080 0.000 2.097 78 Y HA -0.227 4.323 4.550 0.000 0.000 0.282 78 Y C 1.906 177.692 175.900 -0.189 0.000 1.152 78 Y CA 1.383 59.351 58.100 -0.219 0.000 1.136 78 Y CB -0.656 37.545 38.460 -0.432 0.000 0.975 78 Y HN 0.280 nan 8.280 nan 0.000 0.498 79 W N 0.619 121.927 121.300 0.012 0.000 2.402 79 W HA -0.091 4.569 4.660 0.000 0.000 0.286 79 W C 2.462 178.935 176.519 -0.075 0.000 1.221 79 W CA 1.053 58.360 57.345 -0.063 0.000 1.257 79 W CB -0.159 29.353 29.460 0.086 0.000 1.120 79 W HN -0.085 nan 8.180 nan 0.000 0.551 80 K N 0.254 120.759 120.400 0.175 0.000 2.057 80 K HA -0.164 4.156 4.320 0.000 0.000 0.207 80 K C 2.279 178.898 176.600 0.031 0.000 1.049 80 K CA 1.449 57.796 56.287 0.099 0.000 0.931 80 K CB -0.556 31.991 32.500 0.077 0.000 0.714 80 K HN 0.112 nan 8.250 nan 0.000 0.440 81 A N 1.400 124.202 122.820 -0.030 0.000 1.883 81 A HA -0.153 4.167 4.320 0.000 0.000 0.217 81 A C 1.893 179.434 177.584 -0.071 0.000 1.186 81 A CA 1.404 53.402 52.037 -0.065 0.000 0.624 81 A CB -0.648 18.282 19.000 -0.117 0.000 0.822 81 A HN 0.224 nan 8.150 nan 0.000 0.444 82 L N -0.979 120.177 121.223 -0.112 0.000 2.627 82 L HA 0.200 4.540 4.340 0.000 0.000 0.233 82 L C 1.691 178.583 176.870 0.036 0.000 1.144 82 L CA 0.419 55.222 54.840 -0.061 0.000 0.892 82 L CB -0.536 41.450 42.059 -0.122 0.000 1.039 82 L HN 0.617 nan 8.230 nan 0.000 0.442 83 G N -0.015 108.814 108.800 0.048 0.000 2.184 83 G HA2 -0.310 3.651 3.960 0.000 0.000 0.264 83 G HA3 -0.310 3.651 3.960 0.000 0.000 0.264 83 G C 0.429 175.383 174.900 0.089 0.000 0.975 83 G CA 0.140 45.277 45.100 0.061 0.000 0.642 83 G HN 0.548 nan 8.290 nan 0.000 0.536 84 A N -0.130 122.778 122.820 0.147 0.000 2.322 84 A HA 0.760 5.080 4.320 0.000 0.000 0.269 84 A C 0.755 178.408 177.584 0.115 0.000 1.094 84 A CA 0.889 52.998 52.037 0.121 0.000 0.807 84 A CB 1.022 20.099 19.000 0.128 0.000 1.047 84 A HN 1.411 nan 8.150 nan 0.000 0.487 85 S N 2.238 117.985 115.700 0.078 0.000 2.415 85 S HA 0.502 4.972 4.470 0.000 0.000 0.313 85 S C -2.519 172.107 174.600 0.043 0.000 1.067 85 S CA -1.509 56.747 58.200 0.094 0.000 1.099 85 S CB -0.266 63.012 63.200 0.131 0.000 0.991 85 S HN 0.480 nan 8.310 nan 0.000 0.491 86 P HA 0.136 nan 4.420 nan 0.000 0.269 86 P C 0.037 177.192 177.300 -0.241 0.000 1.209 86 P CA -0.356 62.714 63.100 -0.050 0.000 0.776 86 P CB 0.369 32.173 31.700 0.173 0.000 0.876 87 F N 2.239 121.824 119.950 -0.607 0.000 2.243 87 F HA 0.121 4.648 4.527 0.000 0.000 0.287 87 F C 0.836 176.352 175.800 -0.473 0.000 1.067 87 F CA 0.763 58.245 58.000 -0.863 0.000 1.304 87 F CB -0.642 37.550 39.000 -1.346 0.000 1.087 87 F HN 0.297 nan 8.300 nan 0.000 0.513 88 H N 0.906 119.836 119.070 -0.234 0.000 2.615 88 H HA 0.145 4.702 4.556 0.000 0.000 0.363 88 H C 1.249 176.453 175.328 -0.207 0.000 1.148 88 H CA 0.207 56.114 56.048 -0.235 0.000 1.401 88 H CB 0.532 30.334 29.762 0.068 0.000 1.461 88 H HN 0.105 nan 8.280 nan 0.000 0.588 89 E N 1.173 121.265 120.200 -0.181 0.000 2.112 89 E HA -0.047 4.303 4.350 0.000 0.000 0.190 89 E C 0.327 176.896 176.600 -0.051 0.000 0.979 89 E CA 1.064 57.358 56.400 -0.177 0.000 0.814 89 E CB 0.190 29.698 29.700 -0.319 0.000 0.762 89 E HN 0.800 nan 8.360 nan 0.000 0.460 90 H N -3.487 115.617 119.070 0.057 0.000 2.904 90 H HA 0.605 5.161 4.556 0.000 0.000 0.290 90 H C -1.363 173.905 175.328 -0.100 0.000 1.437 90 H CA -0.792 55.253 56.048 -0.005 0.000 1.147 90 H CB 0.770 30.526 29.762 -0.009 0.000 1.824 90 H HN -0.057 nan 8.280 nan 0.000 0.505 91 A N 1.044 123.830 122.820 -0.057 0.000 2.292 91 A HA 0.424 4.744 4.320 0.000 0.000 0.319 91 A C -0.347 177.208 177.584 -0.049 0.000 1.206 91 A CA -0.658 51.103 52.037 -0.459 0.000 0.835 91 A CB 0.733 19.160 19.000 -0.955 0.000 1.164 91 A HN 0.581 nan 8.150 nan 0.000 0.505 92 E N 1.865 122.123 120.200 0.096 0.000 2.185 92 E HA 0.427 4.777 4.350 0.000 0.000 0.261 92 E C -1.388 175.292 176.600 0.133 0.000 0.879 92 E CA -0.545 55.921 56.400 0.109 0.000 0.756 92 E CB 2.065 31.845 29.700 0.134 0.000 1.152 92 E HN 0.366 nan 8.360 nan 0.000 0.416 93 V N 3.916 123.900 119.914 0.116 0.000 2.313 93 V HA 0.241 4.361 4.120 0.000 0.000 0.278 93 V C -0.060 176.175 176.094 0.235 0.000 1.017 93 V CA -0.747 61.673 62.300 0.201 0.000 0.823 93 V CB 1.343 33.295 31.823 0.214 0.000 1.010 93 V HN 0.384 nan 8.190 nan 0.000 0.443 94 V N 6.885 126.928 119.914 0.216 0.000 2.398 94 V HA 0.729 4.849 4.120 0.000 0.000 0.286 94 V C -0.366 175.917 176.094 0.314 0.000 1.026 94 V CA -0.445 61.953 62.300 0.164 0.000 0.868 94 V CB 1.148 33.040 31.823 0.116 0.000 0.982 94 V HN 0.825 nan 8.190 nan 0.000 0.443 95 F N 1.203 121.262 119.950 0.183 0.000 2.741 95 F HA 0.755 5.282 4.527 0.000 0.000 0.313 95 F C -0.555 175.358 175.800 0.189 0.000 1.153 95 F CA -0.884 57.220 58.000 0.173 0.000 0.931 95 F CB 1.579 40.678 39.000 0.165 0.000 1.335 95 F HN 0.209 nan 8.300 nan 0.000 0.460 96 T N 1.986 116.743 114.554 0.338 0.000 2.767 96 T HA 0.689 5.039 4.350 0.000 0.000 0.284 96 T C -0.186 174.719 174.700 0.341 0.000 0.973 96 T CA -0.282 61.939 62.100 0.202 0.000 0.996 96 T CB 1.142 70.094 68.868 0.141 0.000 0.927 96 T HN 0.901 nan 8.240 nan 0.000 0.456 97 A N 4.194 127.123 122.820 0.181 0.000 2.354 97 A HA 0.393 4.713 4.320 0.000 0.000 0.281 97 A C 0.336 177.976 177.584 0.093 0.000 1.174 97 A CA -0.531 51.540 52.037 0.057 0.000 0.828 97 A CB -0.060 18.632 19.000 -0.512 0.000 1.099 97 A HN 0.866 nan 8.150 nan 0.000 0.516 98 N N 2.173 121.005 118.700 0.219 0.000 2.392 98 N HA 0.140 4.880 4.740 0.000 0.000 0.283 98 N C -0.529 175.068 175.510 0.145 0.000 1.003 98 N CA -0.700 52.437 53.050 0.145 0.000 0.892 98 N CB 1.209 39.782 38.487 0.143 0.000 1.193 98 N HN 0.590 nan 8.380 nan 0.000 0.487 99 D N 0.844 121.295 120.400 0.086 0.000 2.091 99 D HA -0.137 4.503 4.640 0.000 0.000 0.199 99 D C 0.516 176.860 176.300 0.073 0.000 0.980 99 D CA 1.011 55.061 54.000 0.084 0.000 0.831 99 D CB -0.361 40.471 40.800 0.054 0.000 0.987 99 D HN 0.721 nan 8.370 nan 0.000 0.460 100 S N 0.513 116.246 115.700 0.055 0.000 4.045 100 S HA 0.072 4.542 4.470 0.000 0.000 0.208 100 S C 0.732 175.354 174.600 0.036 0.000 0.369 100 S CA 0.542 58.766 58.200 0.041 0.000 1.395 100 S CB -1.597 61.626 63.200 0.038 0.000 1.660 100 S HN 0.652 nan 8.310 nan 0.000 0.307 101 G N 2.863 111.682 108.800 0.032 0.000 2.746 101 G HA2 0.049 4.009 3.960 0.000 0.000 0.685 101 G HA3 0.049 4.009 3.960 0.000 0.000 0.685 101 G C -3.143 171.778 174.900 0.035 0.000 1.350 101 G CA -0.579 44.536 45.100 0.025 0.000 0.837 101 G HN 0.871 nan 8.290 nan 0.000 0.564 102 P HA 0.551 nan 4.420 nan 0.000 0.293 102 P C -0.466 176.847 177.300 0.020 0.000 1.300 102 P CA -0.343 62.780 63.100 0.038 0.000 0.792 102 P CB 1.080 32.797 31.700 0.028 0.000 0.925 103 R N 2.892 123.421 120.500 0.048 0.000 2.771 103 R HA 0.584 4.925 4.340 0.000 0.000 0.274 103 R C -0.183 176.139 176.300 0.037 0.000 0.987 103 R CA -0.870 55.215 56.100 -0.026 0.000 0.908 103 R CB 2.521 32.731 30.300 -0.150 0.000 1.213 103 R HN 0.460 nan 8.270 nan 0.000 0.468 104 R N 1.331 121.786 120.500 -0.075 0.000 2.599 104 R HA 0.445 4.785 4.340 0.000 0.000 0.295 104 R C -1.120 175.120 176.300 -0.099 0.000 0.963 104 R CA -0.767 55.342 56.100 0.014 0.000 0.883 104 R CB 1.672 31.964 30.300 -0.014 0.000 1.171 104 R HN 0.469 nan 8.270 nan 0.000 0.450 105 Y N 0.226 120.494 120.300 -0.054 0.000 2.341 105 Y HA 0.314 4.864 4.550 0.000 0.000 0.338 105 Y C 0.187 176.014 175.900 -0.123 0.000 0.965 105 Y CA -0.611 57.425 58.100 -0.106 0.000 1.108 105 Y CB 2.464 40.835 38.460 -0.147 0.000 1.180 105 Y HN 0.377 nan 8.280 nan 0.000 0.458 106 T N 5.338 119.900 114.554 0.013 0.000 2.833 106 T HA 0.421 4.771 4.350 0.000 0.000 0.297 106 T C -0.483 174.195 174.700 -0.036 0.000 1.015 106 T CA -0.495 61.598 62.100 -0.012 0.000 0.963 106 T CB 0.199 69.058 68.868 -0.014 0.000 0.955 106 T HN 0.257 nan 8.240 nan 0.000 0.449 107 I N 3.717 124.258 120.570 -0.048 0.000 2.291 107 I HA 0.454 4.624 4.170 0.000 0.000 0.292 107 I C 0.701 176.798 176.117 -0.033 0.000 1.064 107 I CA -0.808 60.461 61.300 -0.053 0.000 1.269 107 I CB -0.038 37.935 38.000 -0.045 0.000 1.418 107 I HN 0.616 nan 8.210 nan 0.000 0.485 108 A N 5.871 128.680 122.820 -0.019 0.000 2.306 108 A HA 0.891 5.211 4.320 0.000 0.000 0.314 108 A C -0.148 177.441 177.584 0.008 0.000 1.164 108 A CA -0.463 51.566 52.037 -0.014 0.000 0.822 108 A CB 1.130 20.126 19.000 -0.007 0.000 1.130 108 A HN 0.788 nan 8.150 nan 0.000 0.496 109 A N 1.571 124.388 122.820 -0.004 0.000 2.398 109 A HA 0.634 4.955 4.320 0.000 0.000 0.301 109 A C -1.337 176.263 177.584 0.027 0.000 1.041 109 A CA -0.401 51.649 52.037 0.022 0.000 0.711 109 A CB 1.114 20.092 19.000 -0.038 0.000 1.240 109 A HN 1.405 nan 8.150 nan 0.000 0.420 110 L N 3.403 124.682 121.223 0.093 0.000 2.305 110 L HA 0.706 5.046 4.340 0.000 0.000 0.284 110 L C -1.131 175.854 176.870 0.191 0.000 1.013 110 L CA -0.291 54.614 54.840 0.109 0.000 0.819 110 L CB 0.858 42.980 42.059 0.105 0.000 1.227 110 L HN 0.614 nan 8.230 nan 0.000 0.417 111 L N 4.081 125.434 121.223 0.216 0.000 2.325 111 L HA 0.751 5.091 4.340 0.000 0.000 0.278 111 L C 0.006 177.260 176.870 0.639 0.000 1.023 111 L CA -0.396 54.691 54.840 0.412 0.000 0.811 111 L CB 1.779 44.051 42.059 0.355 0.000 1.249 111 L HN 0.580 nan 8.230 nan 0.000 0.431 112 S N 1.191 117.210 115.700 0.532 0.000 2.595 112 S HA 0.425 4.895 4.470 0.000 0.000 0.281 112 S C -2.117 172.364 174.600 -0.198 0.000 1.117 112 S CA -0.907 57.392 58.200 0.165 0.000 0.873 112 S CB 2.455 65.723 63.200 0.113 0.000 1.108 112 S HN 0.343 nan 8.310 nan 0.000 0.477 113 P HA -0.101 nan 4.420 nan 0.000 0.216 113 P C 0.089 177.301 177.300 -0.147 0.000 1.154 113 P CA 1.540 64.174 63.100 -0.777 0.000 0.865 113 P CB 0.056 31.448 31.700 -0.513 0.000 0.789 114 Y N -2.004 118.250 120.300 -0.076 0.000 2.660 114 Y HA 0.477 5.027 4.550 0.000 0.000 0.254 114 Y C 0.616 176.582 175.900 0.110 0.000 1.176 114 Y CA -0.094 58.001 58.100 -0.008 0.000 1.195 114 Y CB 0.562 38.910 38.460 -0.186 0.000 1.190 114 Y HN -0.167 nan 8.280 nan 0.000 0.535 115 S N 0.163 116.073 115.700 0.350 0.000 2.552 115 S HA 0.636 5.106 4.470 0.000 0.000 0.272 115 S C -1.964 172.825 174.600 0.314 0.000 1.150 115 S CA -0.512 57.859 58.200 0.286 0.000 0.849 115 S CB 0.821 64.099 63.200 0.130 0.000 1.113 115 S HN 0.201 nan 8.310 nan 0.000 0.458 116 Y N 0.006 120.356 120.300 0.083 0.000 2.592 116 Y HA 0.824 5.374 4.550 0.000 0.000 0.334 116 Y C -0.832 175.085 175.900 0.028 0.000 1.136 116 Y CA -0.752 57.376 58.100 0.046 0.000 1.042 116 Y CB 0.982 39.429 38.460 -0.021 0.000 1.325 116 Y HN 0.607 nan 8.280 nan 0.000 0.457 117 S N 1.196 117.038 115.700 0.236 0.000 2.600 117 S HA 0.833 5.303 4.470 0.000 0.000 0.300 117 S C -1.347 173.386 174.600 0.221 0.000 1.087 117 S CA -0.165 58.111 58.200 0.127 0.000 0.965 117 S CB 1.894 65.140 63.200 0.076 0.000 1.089 117 S HN 1.088 nan 8.310 nan 0.000 0.496 118 T N 1.431 116.077 114.554 0.155 0.000 3.032 118 T HA 0.585 4.936 4.350 0.000 0.000 0.312 118 T C -1.181 173.564 174.700 0.076 0.000 1.078 118 T CA -0.333 61.848 62.100 0.136 0.000 1.028 118 T CB 1.601 70.585 68.868 0.194 0.000 1.091 118 T HN 0.683 nan 8.240 nan 0.000 0.457 119 T N 2.325 116.906 114.554 0.045 0.000 2.907 119 T HA 0.799 5.150 4.350 0.000 0.000 0.292 119 T C -1.084 173.614 174.700 -0.003 0.000 1.043 119 T CA -0.394 61.718 62.100 0.021 0.000 1.003 119 T CB 1.273 70.148 68.868 0.013 0.000 1.084 119 T HN 0.922 nan 8.240 nan 0.000 0.483 120 A N 3.202 126.011 122.820 -0.018 0.000 2.287 120 A HA 0.699 5.019 4.320 0.000 0.000 0.317 120 A C -0.739 176.809 177.584 -0.060 0.000 1.220 120 A CA -0.562 51.443 52.037 -0.054 0.000 0.835 120 A CB 0.837 19.797 19.000 -0.068 0.000 1.180 120 A HN 0.748 nan 8.150 nan 0.000 0.500 121 V N 3.590 123.462 119.914 -0.070 0.000 2.328 121 V HA 0.367 4.487 4.120 0.000 0.000 0.278 121 V C -0.320 175.693 176.094 -0.134 0.000 1.021 121 V CA -0.473 61.781 62.300 -0.078 0.000 0.838 121 V CB 1.195 32.986 31.823 -0.052 0.000 0.999 121 V HN 0.580 nan 8.190 nan 0.000 0.447 122 V N 5.043 124.851 119.914 -0.177 0.000 2.326 122 V HA 0.520 4.640 4.120 0.000 0.000 0.281 122 V C 0.412 176.385 176.094 -0.202 0.000 1.015 122 V CA -0.275 61.844 62.300 -0.300 0.000 0.823 122 V CB 1.667 33.246 31.823 -0.405 0.000 1.009 122 V HN 1.016 nan 8.190 nan 0.000 0.436 123 T N 1.131 115.582 114.554 -0.172 0.000 2.940 123 T HA 0.501 4.851 4.350 0.000 0.000 0.288 123 T C -0.128 174.518 174.700 -0.091 0.000 1.033 123 T CA -0.776 61.260 62.100 -0.106 0.000 1.033 123 T CB 2.209 71.034 68.868 -0.072 0.000 1.079 123 T HN 0.451 nan 8.240 nan 0.000 0.496 124 N N 0.000 118.664 118.700 -0.059 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.027 53.050 -0.038 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