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 2g3z_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 0.000 175.008 174.990 0.029 0.000 1.270 10 C CA 0.000 59.036 59.018 0.029 0.000 1.963 10 C CB 0.000 27.770 27.740 0.051 0.000 2.134 11 P HA 0.040 nan 4.420 nan 0.000 0.225 11 P C 0.068 177.343 177.300 -0.041 0.000 1.156 11 P CA 0.717 63.861 63.100 0.074 0.000 0.787 11 P CB 0.563 32.362 31.700 0.166 0.000 0.802 12 L N -0.363 120.728 121.223 -0.220 0.000 2.491 12 L HA 0.485 4.825 4.340 0.000 0.000 0.267 12 L C -0.989 175.769 176.870 -0.186 0.000 0.971 12 L CA -0.681 53.987 54.840 -0.287 0.000 0.857 12 L CB 1.655 43.313 42.059 -0.668 0.000 1.226 12 L HN -0.262 nan 8.230 nan 0.000 0.408 13 M N 4.468 123.989 119.600 -0.131 0.000 2.528 13 M HA 0.709 5.190 4.480 0.000 0.000 0.321 13 M C -1.210 174.992 176.300 -0.163 0.000 1.153 13 M CA -0.930 54.267 55.300 -0.171 0.000 0.951 13 M CB 2.442 34.950 32.600 -0.154 0.000 1.705 13 M HN 0.295 nan 8.290 nan 0.000 0.451 14 V N 2.170 121.963 119.914 -0.201 0.000 2.588 14 V HA 0.543 4.663 4.120 0.000 0.000 0.304 14 V C -0.849 175.150 176.094 -0.159 0.000 1.042 14 V CA -0.753 61.457 62.300 -0.149 0.000 0.877 14 V CB 2.014 33.763 31.823 -0.124 0.000 0.996 14 V HN 0.749 nan 8.190 nan 0.000 0.425 15 K N 4.318 124.653 120.400 -0.108 0.000 2.413 15 K HA 0.738 5.058 4.320 0.000 0.000 0.257 15 K C -1.612 174.949 176.600 -0.066 0.000 0.946 15 K CA -0.383 55.852 56.287 -0.085 0.000 0.823 15 K CB 1.910 34.376 32.500 -0.056 0.000 1.109 15 K HN 0.396 nan 8.250 nan 0.000 0.427 16 V N 5.890 125.758 119.914 -0.077 0.000 2.448 16 V HA 0.518 4.638 4.120 0.000 0.000 0.295 16 V C -0.516 175.543 176.094 -0.059 0.000 1.025 16 V CA -0.819 61.430 62.300 -0.084 0.000 0.859 16 V CB 1.110 32.840 31.823 -0.154 0.000 0.988 16 V HN 0.695 nan 8.190 nan 0.000 0.431 17 L N 3.126 124.340 121.223 -0.016 0.000 2.342 17 L HA 0.657 4.998 4.340 0.000 0.000 0.271 17 L C -0.666 176.255 176.870 0.084 0.000 1.008 17 L CA -0.634 54.226 54.840 0.033 0.000 0.818 17 L CB 2.172 44.264 42.059 0.056 0.000 1.296 17 L HN 0.532 nan 8.230 nan 0.000 0.427 18 D N 1.102 121.590 120.400 0.146 0.000 2.329 18 D HA 0.378 5.018 4.640 0.000 0.000 0.232 18 D C 0.429 176.901 176.300 0.286 0.000 1.088 18 D CA -0.337 53.843 54.000 0.301 0.000 0.835 18 D CB 2.218 43.233 40.800 0.357 0.000 1.078 18 D HN 0.602 nan 8.370 nan 0.000 0.495 19 A N 3.190 126.204 122.820 0.324 0.000 2.167 19 A HA 0.004 4.324 4.320 0.000 0.000 0.214 19 A C 1.887 179.571 177.584 0.166 0.000 1.151 19 A CA 1.111 53.274 52.037 0.209 0.000 0.735 19 A CB -0.157 18.951 19.000 0.180 0.000 0.802 19 A HN 0.544 nan 8.150 nan 0.000 0.467 20 V N -2.605 117.440 119.914 0.218 0.000 2.949 20 V HA 0.146 4.266 4.120 0.000 0.000 0.245 20 V C 1.809 177.984 176.094 0.135 0.000 1.086 20 V CA 1.214 63.582 62.300 0.113 0.000 1.097 20 V CB -0.452 31.367 31.823 -0.007 0.000 0.762 20 V HN 0.442 nan 8.190 nan 0.000 0.470 21 R N 0.825 121.449 120.500 0.207 0.000 2.265 21 R HA 0.365 4.705 4.340 0.000 0.000 0.194 21 R C 1.504 177.872 176.300 0.114 0.000 0.931 21 R CA 0.618 56.806 56.100 0.148 0.000 1.032 21 R CB 0.160 30.556 30.300 0.161 0.000 0.980 21 R HN 0.729 nan 8.270 nan 0.000 0.497 22 G N 1.952 110.828 108.800 0.127 0.000 2.298 22 G HA2 -0.282 3.678 3.960 0.000 0.000 0.287 22 G HA3 -0.282 3.678 3.960 0.000 0.000 0.287 22 G C -0.140 174.810 174.900 0.083 0.000 1.075 22 G CA 0.545 45.702 45.100 0.095 0.000 0.960 22 G HN 0.453 nan 8.290 nan 0.000 0.502 23 S N -1.401 114.358 115.700 0.099 0.000 2.705 23 S HA 0.901 5.371 4.470 0.000 0.000 0.280 23 S C -3.040 171.607 174.600 0.077 0.000 1.174 23 S CA -1.114 57.133 58.200 0.077 0.000 0.823 23 S CB 3.032 66.276 63.200 0.073 0.000 1.162 23 S HN 0.285 nan 8.310 nan 0.000 0.487 24 P HA 0.367 nan 4.420 nan 0.000 0.275 24 P C -0.892 176.428 177.300 0.034 0.000 1.228 24 P CA -0.184 62.934 63.100 0.031 0.000 0.786 24 P CB 0.555 32.265 31.700 0.018 0.000 0.927 25 A N 4.431 127.234 122.820 -0.027 0.000 2.437 25 A HA 0.343 4.663 4.320 0.000 0.000 0.303 25 A C 0.390 177.913 177.584 -0.102 0.000 1.324 25 A CA -0.384 51.588 52.037 -0.110 0.000 0.983 25 A CB -0.853 17.924 19.000 -0.371 0.000 1.142 25 A HN 0.328 nan 8.150 nan 0.000 0.541 26 I N 2.073 122.645 120.570 0.002 0.000 2.472 26 I HA 0.200 4.370 4.170 0.000 0.000 0.290 26 I C 0.963 177.070 176.117 -0.017 0.000 1.016 26 I CA -0.312 60.983 61.300 -0.008 0.000 1.348 26 I CB 0.318 38.328 38.000 0.018 0.000 1.417 26 I HN 0.787 nan 8.210 nan 0.000 0.521 27 N N 2.886 121.560 118.700 -0.044 0.000 2.735 27 N HA -0.154 4.586 4.740 0.000 0.000 0.248 27 N C -0.979 174.482 175.510 -0.081 0.000 1.083 27 N CA 0.372 53.393 53.050 -0.049 0.000 0.703 27 N CB -0.809 37.666 38.487 -0.021 0.000 1.005 27 N HN 0.348 nan 8.380 nan 0.000 0.550 28 V N 0.499 120.330 119.914 -0.138 0.000 2.407 28 V HA 0.696 4.816 4.120 0.000 0.000 0.278 28 V C 0.909 176.905 176.094 -0.164 0.000 1.037 28 V CA -0.479 61.699 62.300 -0.204 0.000 0.900 28 V CB 1.303 32.918 31.823 -0.347 0.000 0.983 28 V HN 0.413 nan 8.190 nan 0.000 0.459 29 A N 4.982 127.721 122.820 -0.135 0.000 2.409 29 A HA 0.597 4.917 4.320 0.000 0.000 0.262 29 A C -0.299 177.229 177.584 -0.092 0.000 1.113 29 A CA -0.111 51.859 52.037 -0.112 0.000 0.790 29 A CB 0.786 19.759 19.000 -0.044 0.000 1.046 29 A HN 1.109 nan 8.150 nan 0.000 0.496 30 V N 4.422 124.254 119.914 -0.136 0.000 2.638 30 V HA 0.647 4.767 4.120 0.000 0.000 0.306 30 V C -1.179 174.820 176.094 -0.158 0.000 1.052 30 V CA -0.567 61.685 62.300 -0.080 0.000 0.885 30 V CB 1.595 33.355 31.823 -0.105 0.000 0.999 30 V HN 1.018 nan 8.190 nan 0.000 0.424 31 H N 3.611 122.616 119.070 -0.108 0.000 2.529 31 H HA 0.804 5.360 4.556 0.000 0.000 0.348 31 H C -0.615 174.569 175.328 -0.239 0.000 1.152 31 H CA -0.456 55.455 56.048 -0.229 0.000 1.202 31 H CB 2.172 31.758 29.762 -0.293 0.000 1.562 31 H HN 0.597 nan 8.280 nan 0.000 0.515 32 V N 3.855 123.630 119.914 -0.231 0.000 2.588 32 V HA 0.398 4.518 4.120 0.000 0.000 0.304 32 V C -0.932 175.063 176.094 -0.166 0.000 1.042 32 V CA -0.733 61.541 62.300 -0.043 0.000 0.877 32 V CB 0.878 32.800 31.823 0.165 0.000 0.996 32 V HN 0.532 nan 8.190 nan 0.000 0.425 33 F N 2.603 122.672 119.950 0.199 0.000 2.579 33 F HA 0.752 5.279 4.527 0.001 0.000 0.324 33 F C 0.177 176.137 175.800 0.267 0.000 1.058 33 F CA -0.835 57.316 58.000 0.250 0.000 0.944 33 F CB 1.894 40.980 39.000 0.143 0.000 1.245 33 F HN 0.330 nan 8.300 nan 0.000 0.477 34 R N 1.477 122.228 120.500 0.418 0.000 2.670 34 R HA 0.485 4.825 4.340 0.000 0.000 0.289 34 R C -1.120 175.191 176.300 0.019 0.000 0.965 34 R CA -1.031 55.023 56.100 -0.076 0.000 0.899 34 R CB 1.636 31.713 30.300 -0.371 0.000 1.173 34 R HN 0.617 nan 8.270 nan 0.000 0.456 35 K N 2.386 122.583 120.400 -0.338 0.000 2.368 35 K HA 0.310 4.630 4.320 0.000 0.000 0.282 35 K C -0.903 175.457 176.600 -0.401 0.000 1.035 35 K CA 0.059 55.939 56.287 -0.678 0.000 0.973 35 K CB 1.276 33.233 32.500 -0.905 0.000 0.957 35 K HN 0.632 nan 8.250 nan 0.000 0.474 36 A N 3.511 126.128 122.820 -0.338 0.000 2.264 36 A HA 0.575 4.895 4.320 0.000 0.000 0.304 36 A C 1.152 178.609 177.584 -0.212 0.000 1.100 36 A CA 0.054 51.969 52.037 -0.204 0.000 0.839 36 A CB 0.657 19.583 19.000 -0.122 0.000 1.121 36 A HN 0.937 nan 8.150 nan 0.000 0.496 37 A N 0.627 123.360 122.820 -0.145 0.000 1.927 37 A HA -0.232 4.088 4.320 0.000 0.000 0.220 37 A C 1.274 178.780 177.584 -0.130 0.000 1.185 37 A CA 2.481 54.443 52.037 -0.126 0.000 0.639 37 A CB -0.943 18.005 19.000 -0.086 0.000 0.820 37 A HN 0.952 nan 8.150 nan 0.000 0.451 38 D N -2.031 118.296 120.400 -0.122 0.000 2.319 38 D HA 0.257 4.897 4.640 0.000 0.000 0.230 38 D C -0.395 175.813 176.300 -0.153 0.000 1.094 38 D CA 0.542 54.474 54.000 -0.113 0.000 0.856 38 D CB -0.384 40.367 40.800 -0.083 0.000 0.915 38 D HN 0.452 nan 8.370 nan 0.000 0.517 39 D N -1.563 118.704 120.400 -0.223 0.000 3.051 39 D HA -0.132 4.508 4.640 0.000 0.000 0.218 39 D C -0.658 175.418 176.300 -0.373 0.000 1.129 39 D CA 1.120 54.927 54.000 -0.322 0.000 0.868 39 D CB -1.729 38.928 40.800 -0.238 0.000 1.100 39 D HN 0.269 nan 8.370 nan 0.000 0.429 40 T N -0.809 113.562 114.554 -0.305 0.000 2.912 40 T HA 0.532 4.882 4.350 0.000 0.000 0.280 40 T C 0.069 174.584 174.700 -0.309 0.000 0.989 40 T CA -0.340 61.629 62.100 -0.217 0.000 0.995 40 T CB 0.896 69.715 68.868 -0.082 0.000 1.077 40 T HN 0.114 nan 8.240 nan 0.000 0.531 41 W N 2.024 123.280 121.300 -0.072 0.000 2.376 41 W HA 0.415 5.075 4.660 -0.000 0.000 0.312 41 W C 0.359 176.928 176.519 0.083 0.000 1.060 41 W CA -0.721 56.592 57.345 -0.052 0.000 1.221 41 W CB 0.764 30.078 29.460 -0.242 0.000 1.281 41 W HN 0.683 nan 8.180 nan 0.000 0.456 42 E N 4.275 124.712 120.200 0.394 0.000 2.202 42 E HA 0.562 4.912 4.350 0.000 0.000 0.272 42 E C -2.555 174.331 176.600 0.476 0.000 0.951 42 E CA -2.536 54.074 56.400 0.349 0.000 0.813 42 E CB 1.884 31.703 29.700 0.198 0.000 1.151 42 E HN 0.018 nan 8.360 nan 0.000 0.398 43 P HA 0.028 nan 4.420 nan 0.000 0.268 43 P C -1.188 176.243 177.300 0.218 0.000 1.204 43 P CA 0.021 63.235 63.100 0.190 0.000 0.768 43 P CB 0.296 32.064 31.700 0.114 0.000 0.842 44 F N 3.185 123.130 119.950 -0.008 0.000 2.537 44 F HA 0.609 5.136 4.527 0.000 0.000 0.275 44 F C 0.028 175.830 175.800 0.003 0.000 0.947 44 F CA 0.537 58.577 58.000 0.067 0.000 1.238 44 F CB 0.226 39.346 39.000 0.200 0.000 1.071 44 F HN 0.365 nan 8.300 nan 0.000 0.749 45 A N -0.340 122.440 122.820 -0.067 0.000 2.601 45 A HA 0.700 5.020 4.320 0.000 0.000 0.291 45 A C -1.062 176.414 177.584 -0.180 0.000 1.075 45 A CA 0.119 52.037 52.037 -0.197 0.000 0.671 45 A CB 0.745 19.608 19.000 -0.229 0.000 1.277 45 A HN 0.643 nan 8.150 nan 0.000 0.417 46 S N -0.918 114.651 115.700 -0.220 0.000 2.636 46 S HA 0.956 5.427 4.470 0.000 0.000 0.266 46 S C -0.201 174.249 174.600 -0.251 0.000 1.147 46 S CA 0.164 58.184 58.200 -0.300 0.000 0.815 46 S CB 0.863 63.761 63.200 -0.504 0.000 1.119 46 S HN 2.753 nan 8.310 nan 0.000 0.470 47 G N 0.230 108.869 108.800 -0.268 0.000 2.325 47 G HA2 0.534 4.494 3.960 0.000 0.000 0.295 47 G HA3 0.534 4.494 3.960 0.000 0.000 0.295 47 G C -2.410 172.384 174.900 -0.178 0.000 1.274 47 G CA -0.917 44.068 45.100 -0.192 0.000 0.857 47 G HN 0.735 nan 8.290 nan 0.000 0.499 48 K N 0.715 121.037 120.400 -0.129 0.000 2.378 48 K HA 0.571 4.891 4.320 0.000 0.000 0.252 48 K C -0.089 176.452 176.600 -0.097 0.000 0.931 48 K CA -0.644 55.574 56.287 -0.114 0.000 0.794 48 K CB 2.114 34.560 32.500 -0.091 0.000 1.181 48 K HN 0.824 nan 8.250 nan 0.000 0.425 49 T N -0.591 113.900 114.554 -0.106 0.000 2.940 49 T HA 0.038 4.388 4.350 0.000 0.000 0.309 49 T C 0.821 175.487 174.700 -0.056 0.000 1.056 49 T CA -0.572 61.474 62.100 -0.091 0.000 1.137 49 T CB 0.675 69.475 68.868 -0.113 0.000 0.976 49 T HN 0.590 nan 8.240 nan 0.000 0.547 50 S N 2.146 117.829 115.700 -0.029 0.000 2.640 50 S HA 0.185 4.655 4.470 0.000 0.000 0.262 50 S C 1.093 175.689 174.600 -0.006 0.000 1.232 50 S CA -0.865 57.331 58.200 -0.006 0.000 0.988 50 S CB 0.356 63.573 63.200 0.028 0.000 1.034 50 S HN 0.760 nan 8.310 nan 0.000 0.569 51 E N 0.588 120.789 120.200 0.001 0.000 2.472 51 E HA -0.055 4.295 4.350 0.000 0.000 0.200 51 E C 1.341 177.947 176.600 0.010 0.000 1.046 51 E CA 1.036 57.439 56.400 0.004 0.000 0.871 51 E CB -0.282 29.420 29.700 0.003 0.000 0.806 51 E HN 0.735 nan 8.360 nan 0.000 0.533 52 S N -1.213 114.497 115.700 0.015 0.000 2.578 52 S HA 0.336 4.806 4.470 0.000 0.000 0.231 52 S C 1.389 175.996 174.600 0.011 0.000 0.994 52 S CA 0.236 58.449 58.200 0.021 0.000 0.956 52 S CB 0.661 63.882 63.200 0.036 0.000 0.870 52 S HN 0.234 nan 8.310 nan 0.000 0.494 53 G N 0.728 109.523 108.800 -0.007 0.000 2.153 53 G HA2 -0.247 3.714 3.960 0.000 0.000 0.252 53 G HA3 -0.247 3.714 3.960 0.000 0.000 0.252 53 G C -0.260 174.605 174.900 -0.058 0.000 0.994 53 G CA 0.414 45.491 45.100 -0.038 0.000 0.698 53 G HN 0.631 nan 8.290 nan 0.000 0.521 54 E N -1.221 118.955 120.200 -0.040 0.000 2.232 54 E HA 0.768 5.118 4.350 0.000 0.000 0.264 54 E C -0.744 175.761 176.600 -0.159 0.000 0.973 54 E CA -1.110 55.218 56.400 -0.119 0.000 0.849 54 E CB 2.008 31.672 29.700 -0.060 0.000 1.198 54 E HN 0.210 nan 8.360 nan 0.000 0.407 55 L N 2.044 123.072 121.223 -0.324 0.000 2.446 55 L HA 0.374 4.714 4.340 0.000 0.000 0.268 55 L C -1.719 174.927 176.870 -0.374 0.000 0.975 55 L CA -0.297 54.401 54.840 -0.236 0.000 0.848 55 L CB 0.696 42.649 42.059 -0.177 0.000 1.225 55 L HN 0.568 nan 8.230 nan 0.000 0.410 56 H N 2.718 121.749 119.070 -0.065 0.000 2.651 56 H HA 0.730 5.286 4.556 0.000 0.000 0.353 56 H C 0.839 176.126 175.328 -0.069 0.000 1.178 56 H CA -0.130 55.881 56.048 -0.062 0.000 1.224 56 H CB 1.739 31.472 29.762 -0.048 0.000 1.702 56 H HN 0.786 nan 8.280 nan 0.000 0.550 57 G N 0.680 109.516 108.800 0.061 0.000 2.221 57 G HA2 -0.285 3.675 3.960 0.000 0.000 0.265 57 G HA3 -0.285 3.675 3.960 0.000 0.000 0.265 57 G C 0.817 175.683 174.900 -0.056 0.000 1.041 57 G CA 0.572 45.670 45.100 -0.003 0.000 0.807 57 G HN 0.566 nan 8.290 nan 0.000 0.502 58 L N -1.338 119.834 121.223 -0.086 0.000 2.093 58 L HA 0.136 4.476 4.340 0.000 0.000 0.208 58 L C 1.757 178.535 176.870 -0.154 0.000 1.085 58 L CA 2.083 56.848 54.840 -0.124 0.000 0.755 58 L CB 0.002 41.983 42.059 -0.130 0.000 0.904 58 L HN 0.533 nan 8.230 nan 0.000 0.435 59 T N -2.369 112.106 114.554 -0.131 0.000 2.671 59 T HA 0.392 4.742 4.350 0.000 0.000 0.300 59 T C -0.875 173.798 174.700 -0.045 0.000 1.238 59 T CA -0.155 61.872 62.100 -0.121 0.000 1.020 59 T CB 1.754 70.575 68.868 -0.079 0.000 1.503 59 T HN 0.169 nan 8.240 nan 0.000 0.497 60 T N -0.744 113.819 114.554 0.016 0.000 2.930 60 T HA 0.519 4.869 4.350 0.000 0.000 0.290 60 T C 1.003 175.785 174.700 0.136 0.000 1.052 60 T CA -0.661 61.471 62.100 0.054 0.000 1.017 60 T CB 1.699 70.589 68.868 0.038 0.000 1.137 60 T HN 0.641 nan 8.240 nan 0.000 0.511 61 E N 0.669 120.947 120.200 0.130 0.000 2.097 61 E HA -0.199 4.151 4.350 0.000 0.000 0.196 61 E C 1.655 178.363 176.600 0.180 0.000 1.000 61 E CA 1.231 57.736 56.400 0.174 0.000 0.804 61 E CB -0.066 29.709 29.700 0.124 0.000 0.740 61 E HN 0.653 nan 8.360 nan 0.000 0.454 62 E N 0.884 121.164 120.200 0.134 0.000 2.077 62 E HA -0.167 4.183 4.350 0.000 0.000 0.193 62 E C 1.959 178.656 176.600 0.162 0.000 0.989 62 E CA 0.785 57.258 56.400 0.121 0.000 0.800 62 E CB -0.082 29.667 29.700 0.083 0.000 0.746 62 E HN 0.400 nan 8.360 nan 0.000 0.452 63 E N -0.762 119.557 120.200 0.198 0.000 2.216 63 E HA -0.086 4.264 4.350 0.000 0.000 0.192 63 E C -0.050 176.856 176.600 0.509 0.000 0.988 63 E CA -0.145 56.419 56.400 0.275 0.000 0.834 63 E CB 0.142 29.940 29.700 0.163 0.000 0.772 63 E HN -0.042 nan 8.360 nan 0.000 0.479 64 F N 2.700 122.819 119.950 0.282 0.000 2.515 64 F HA 0.146 4.673 4.527 0.000 0.000 0.353 64 F C -0.061 175.830 175.800 0.151 0.000 1.213 64 F CA -1.030 57.120 58.000 0.250 0.000 1.194 64 F CB -0.104 38.977 39.000 0.135 0.000 1.488 64 F HN -0.271 nan 8.300 nan 0.000 0.619 65 V N 1.510 121.435 119.914 0.019 0.000 3.109 65 V HA 0.500 4.620 4.120 0.000 0.000 0.317 65 V C 0.285 176.261 176.094 -0.196 0.000 1.074 65 V CA -1.162 61.095 62.300 -0.073 0.000 1.033 65 V CB 0.987 32.824 31.823 0.024 0.000 1.111 65 V HN 0.491 nan 8.190 nan 0.000 0.458 66 E N 0.709 120.829 120.200 -0.133 0.000 2.436 66 E HA 0.483 4.833 4.350 0.000 0.000 0.262 66 E C 0.341 176.882 176.600 -0.097 0.000 1.063 66 E CA 0.918 57.252 56.400 -0.110 0.000 0.944 66 E CB 0.596 30.263 29.700 -0.055 0.000 0.950 66 E HN 1.252 nan 8.360 nan 0.000 0.444 67 G N 0.984 109.727 108.800 -0.095 0.000 2.341 67 G HA2 0.182 4.142 3.960 0.000 0.000 0.293 67 G HA3 0.182 4.142 3.960 0.000 0.000 0.293 67 G C -1.434 173.300 174.900 -0.277 0.000 1.298 67 G CA -1.099 43.859 45.100 -0.236 0.000 0.868 67 G HN 0.384 nan 8.290 nan 0.000 0.540 68 I N 1.042 121.365 120.570 -0.412 0.000 2.321 68 I HA 0.466 4.637 4.170 0.000 0.000 0.291 68 I C -0.750 175.116 176.117 -0.420 0.000 0.998 68 I CA -0.603 60.516 61.300 -0.301 0.000 1.227 68 I CB 1.018 38.900 38.000 -0.196 0.000 1.368 68 I HN 0.385 nan 8.210 nan 0.000 0.466 69 Y N 4.880 124.959 120.300 -0.368 0.000 2.528 69 Y HA 0.564 5.114 4.550 0.000 0.000 0.335 69 Y C 0.033 175.734 175.900 -0.332 0.000 1.093 69 Y CA -0.902 56.993 58.100 -0.342 0.000 1.134 69 Y CB 1.707 39.768 38.460 -0.664 0.000 1.253 69 Y HN 0.392 nan 8.280 nan 0.000 0.478 70 K N 1.159 121.547 120.400 -0.021 0.000 2.471 70 K HA 0.695 5.015 4.320 0.000 0.000 0.252 70 K C -2.208 174.456 176.600 0.105 0.000 0.938 70 K CA -0.569 55.627 56.287 -0.153 0.000 0.796 70 K CB 1.435 33.431 32.500 -0.839 0.000 1.161 70 K HN 0.518 nan 8.250 nan 0.000 0.425 71 V N 4.019 124.035 119.914 0.170 0.000 2.347 71 V HA 0.306 4.426 4.120 0.000 0.000 0.280 71 V C -0.350 175.807 176.094 0.105 0.000 1.021 71 V CA -0.641 61.763 62.300 0.173 0.000 0.847 71 V CB 1.256 33.198 31.823 0.199 0.000 0.990 71 V HN 0.757 nan 8.190 nan 0.000 0.444 72 E N 4.686 124.963 120.200 0.128 0.000 2.183 72 E HA 0.607 4.957 4.350 0.000 0.000 0.271 72 E C -1.775 174.852 176.600 0.044 0.000 0.919 72 E CA -0.668 55.785 56.400 0.087 0.000 0.781 72 E CB 1.999 31.800 29.700 0.169 0.000 1.140 72 E HN 0.503 nan 8.360 nan 0.000 0.402 73 I N 3.207 123.746 120.570 -0.052 0.000 2.478 73 I HA 0.195 4.365 4.170 0.000 0.000 0.287 73 I C -0.489 175.496 176.117 -0.220 0.000 1.042 73 I CA -0.700 60.523 61.300 -0.127 0.000 1.067 73 I CB 1.799 39.685 38.000 -0.189 0.000 1.233 73 I HN 0.259 nan 8.210 nan 0.000 0.431 74 D N 3.270 123.508 120.400 -0.269 0.000 2.233 74 D HA 0.297 4.937 4.640 0.000 0.000 0.240 74 D C 0.793 176.870 176.300 -0.371 0.000 1.074 74 D CA -0.235 53.466 54.000 -0.498 0.000 0.838 74 D CB 1.586 42.087 40.800 -0.499 0.000 1.124 74 D HN 0.641 nan 8.370 nan 0.000 0.475 75 T N 0.571 114.928 114.554 -0.327 0.000 3.206 75 T HA 0.166 4.516 4.350 0.000 0.000 0.253 75 T C 1.272 175.937 174.700 -0.058 0.000 1.042 75 T CA -0.036 61.964 62.100 -0.166 0.000 0.931 75 T CB 0.054 68.947 68.868 0.042 0.000 1.029 75 T HN 0.246 nan 8.240 nan 0.000 0.564 76 K N 1.676 121.969 120.400 -0.179 0.000 1.985 76 K HA -0.092 4.228 4.320 0.000 0.000 0.210 76 K C 2.748 179.285 176.600 -0.104 0.000 1.047 76 K CA 1.842 58.006 56.287 -0.206 0.000 0.932 76 K CB -0.234 32.064 32.500 -0.337 0.000 0.716 76 K HN 0.535 nan 8.250 nan 0.000 0.439 77 S N 0.283 115.931 115.700 -0.087 0.000 2.370 77 S HA -0.192 4.278 4.470 0.000 0.000 0.226 77 S C 1.079 175.685 174.600 0.010 0.000 1.033 77 S CA 0.527 58.705 58.200 -0.037 0.000 1.011 77 S CB -0.804 62.375 63.200 -0.035 0.000 0.852 77 S HN 0.251 nan 8.310 nan 0.000 0.457 78 Y N 1.473 121.660 120.300 -0.189 0.000 2.741 78 Y HA -0.053 4.497 4.550 0.000 0.000 0.351 78 Y C 0.175 176.020 175.900 -0.091 0.000 1.274 78 Y CA 0.518 58.433 58.100 -0.308 0.000 1.482 78 Y CB 0.115 38.181 38.460 -0.658 0.000 1.357 78 Y HN 0.325 nan 8.280 nan 0.000 0.657 79 W N 3.238 124.287 121.300 -0.419 0.000 3.422 79 W HA -0.208 4.452 4.660 0.000 0.000 0.444 79 W C -0.483 175.955 176.519 -0.135 0.000 1.806 79 W CA 0.105 57.294 57.345 -0.260 0.000 0.533 79 W CB -1.395 28.014 29.460 -0.086 0.000 2.872 79 W HN 0.630 nan 8.180 nan 0.000 0.563 80 K N 1.000 121.440 120.400 0.067 0.000 2.792 80 K HA 0.572 4.892 4.320 0.000 0.000 0.207 80 K C 0.333 176.960 176.600 0.046 0.000 1.103 80 K CA 0.129 56.443 56.287 0.046 0.000 1.048 80 K CB 1.125 33.625 32.500 0.000 0.000 0.777 80 K HN 0.187 nan 8.250 nan 0.000 0.468 81 A N 1.238 124.129 122.820 0.117 0.000 2.310 81 A HA 0.550 4.870 4.320 0.000 0.000 0.304 81 A C 0.791 178.422 177.584 0.079 0.000 1.231 81 A CA -0.646 51.465 52.037 0.124 0.000 0.799 81 A CB 0.263 19.387 19.000 0.208 0.000 1.162 81 A HN 0.463 nan 8.150 nan 0.000 0.486 82 L N 1.972 123.211 121.223 0.026 0.000 3.408 82 L HA -0.314 4.026 4.340 0.000 0.000 0.169 82 L C 1.050 177.891 176.870 -0.049 0.000 4.458 82 L CA 2.235 57.065 54.840 -0.016 0.000 0.440 82 L CB -0.411 41.631 42.059 -0.027 0.000 3.559 82 L HN 1.062 nan 8.230 nan 0.000 0.676 83 G N -0.682 108.042 108.800 -0.127 0.000 2.814 83 G HA2 0.696 4.656 3.960 0.000 0.000 0.300 83 G HA3 0.696 4.656 3.960 0.000 0.000 0.300 83 G C -0.597 174.230 174.900 -0.121 0.000 1.406 83 G CA 0.255 45.271 45.100 -0.139 0.000 1.041 83 G HN 0.684 nan 8.290 nan 0.000 0.532 84 A N 2.094 124.917 122.820 0.005 0.000 2.295 84 A HA 0.931 5.251 4.320 0.000 0.000 0.318 84 A C 0.452 178.082 177.584 0.077 0.000 1.134 84 A CA -0.091 51.994 52.037 0.080 0.000 0.827 84 A CB 1.293 20.352 19.000 0.098 0.000 1.136 84 A HN 1.870 nan 8.150 nan 0.000 0.493 85 S N 0.689 116.455 115.700 0.110 0.000 2.570 85 S HA 0.700 5.170 4.470 0.000 0.000 0.270 85 S C -2.612 172.085 174.600 0.161 0.000 1.149 85 S CA -0.668 57.595 58.200 0.105 0.000 0.837 85 S CB 1.721 64.901 63.200 -0.033 0.000 1.124 85 S HN 0.489 nan 8.310 nan 0.000 0.465 86 P HA 0.173 nan 4.420 nan 0.000 0.249 86 P C 0.985 178.222 177.300 -0.106 0.000 1.229 86 P CA -0.027 63.081 63.100 0.012 0.000 0.788 86 P CB -0.140 31.562 31.700 0.003 0.000 1.072 87 F N 1.872 121.729 119.950 -0.154 0.000 2.161 87 F HA -0.163 4.364 4.527 0.000 0.000 0.300 87 F C 0.983 176.791 175.800 0.014 0.000 1.089 87 F CA 1.189 59.083 58.000 -0.177 0.000 1.282 87 F CB -1.162 37.517 39.000 -0.536 0.000 1.010 87 F HN 0.141 nan 8.300 nan 0.000 0.485 88 H N -0.066 118.995 119.070 -0.015 0.000 2.604 88 H HA -0.222 4.334 4.556 0.000 0.000 0.321 88 H C 0.647 175.956 175.328 -0.031 0.000 1.132 88 H CA 0.231 56.272 56.048 -0.012 0.000 1.129 88 H CB -1.615 28.151 29.762 0.007 0.000 1.526 88 H HN 0.472 nan 8.280 nan 0.000 0.415 89 E N 1.444 121.700 120.200 0.094 0.000 2.398 89 E HA 0.085 4.435 4.350 0.000 0.000 0.263 89 E C -0.266 176.408 176.600 0.123 0.000 1.046 89 E CA -0.129 56.328 56.400 0.096 0.000 0.908 89 E CB 0.703 30.590 29.700 0.311 0.000 0.963 89 E HN 0.448 nan 8.360 nan 0.000 0.431 90 H N 1.119 120.151 119.070 -0.063 0.000 2.589 90 H HA 0.392 4.948 4.556 0.000 0.000 0.351 90 H C -0.859 174.323 175.328 -0.243 0.000 1.074 90 H CA -0.983 54.990 56.048 -0.125 0.000 1.203 90 H CB 1.881 31.577 29.762 -0.110 0.000 1.558 90 H HN 0.605 nan 8.280 nan 0.000 0.522 91 A N 3.217 125.826 122.820 -0.351 0.000 2.366 91 A HA 0.267 4.587 4.320 0.000 0.000 0.272 91 A C -0.011 177.404 177.584 -0.281 0.000 1.135 91 A CA -0.425 51.104 52.037 -0.847 0.000 0.804 91 A CB 0.411 18.903 19.000 -0.846 0.000 1.064 91 A HN 0.675 nan 8.150 nan 0.000 0.499 92 E N 2.582 122.730 120.200 -0.085 0.000 2.373 92 E HA 0.312 4.662 4.350 0.000 0.000 0.251 92 E C -1.466 175.214 176.600 0.134 0.000 0.923 92 E CA -0.380 56.034 56.400 0.024 0.000 0.798 92 E CB 1.613 31.321 29.700 0.013 0.000 1.303 92 E HN 0.301 nan 8.360 nan 0.000 0.412 93 V N 2.928 122.927 119.914 0.141 0.000 2.294 93 V HA 0.243 4.363 4.120 0.000 0.000 0.272 93 V C 0.236 176.505 176.094 0.291 0.000 1.027 93 V CA -0.777 61.670 62.300 0.244 0.000 0.823 93 V CB 1.196 33.174 31.823 0.259 0.000 1.030 93 V HN 0.316 nan 8.190 nan 0.000 0.457 94 V N 6.910 126.970 119.914 0.243 0.000 2.394 94 V HA 0.685 4.805 4.120 0.000 0.000 0.282 94 V C -0.262 176.021 176.094 0.315 0.000 1.031 94 V CA -0.358 62.060 62.300 0.197 0.000 0.881 94 V CB 0.955 32.876 31.823 0.163 0.000 0.982 94 V HN 0.801 nan 8.190 nan 0.000 0.451 95 F N 1.317 121.376 119.950 0.182 0.000 2.662 95 F HA 0.775 5.302 4.527 0.000 0.000 0.312 95 F C -0.458 175.448 175.800 0.176 0.000 1.113 95 F CA -0.968 57.129 58.000 0.161 0.000 0.951 95 F CB 1.571 40.657 39.000 0.145 0.000 1.344 95 F HN 0.200 nan 8.300 nan 0.000 0.462 96 T N 1.965 116.675 114.554 0.259 0.000 2.758 96 T HA 0.696 5.046 4.350 0.000 0.000 0.285 96 T C -0.201 174.654 174.700 0.257 0.000 0.981 96 T CA -0.338 61.850 62.100 0.147 0.000 0.965 96 T CB 1.105 70.037 68.868 0.105 0.000 0.927 96 T HN 0.910 nan 8.240 nan 0.000 0.448 97 A N 4.146 127.054 122.820 0.147 0.000 2.354 97 A HA 0.485 4.805 4.320 0.000 0.000 0.281 97 A C 0.192 177.828 177.584 0.086 0.000 1.174 97 A CA -0.505 51.558 52.037 0.044 0.000 0.828 97 A CB -0.154 18.585 19.000 -0.436 0.000 1.099 97 A HN 0.887 nan 8.150 nan 0.000 0.516 98 N N 1.614 120.448 118.700 0.223 0.000 2.372 98 N HA 0.273 5.013 4.740 0.000 0.000 0.285 98 N C -0.365 175.229 175.510 0.140 0.000 1.008 98 N CA -0.677 52.459 53.050 0.142 0.000 0.880 98 N CB 1.192 39.760 38.487 0.134 0.000 1.239 98 N HN 0.542 nan 8.380 nan 0.000 0.484 99 D N 0.963 121.409 120.400 0.077 0.000 2.371 99 D HA -0.033 4.607 4.640 0.000 0.000 0.221 99 D C 1.023 177.356 176.300 0.053 0.000 0.986 99 D CA 0.728 54.769 54.000 0.068 0.000 0.899 99 D CB 0.283 41.108 40.800 0.041 0.000 0.902 99 D HN 0.408 nan 8.370 nan 0.000 0.530 100 S N -0.224 115.507 115.700 0.051 0.000 2.345 100 S HA 0.040 4.510 4.470 0.000 0.000 0.219 100 S C 1.432 176.046 174.600 0.023 0.000 1.031 100 S CA 0.784 59.005 58.200 0.034 0.000 0.984 100 S CB -0.251 62.969 63.200 0.034 0.000 0.874 100 S HN 0.340 nan 8.310 nan 0.000 0.451 101 G N 1.954 110.768 108.800 0.024 0.000 2.588 101 G HA2 0.413 4.373 3.960 0.000 0.000 0.278 101 G HA3 0.413 4.373 3.960 0.000 0.000 0.278 101 G C -2.646 172.220 174.900 -0.057 0.000 1.307 101 G CA -1.134 43.954 45.100 -0.019 0.000 1.016 101 G HN 0.146 nan 8.290 nan 0.000 0.503 102 P HA 0.050 nan 4.420 nan 0.000 0.269 102 P C 0.492 177.697 177.300 -0.158 0.000 1.205 102 P CA 0.030 63.053 63.100 -0.128 0.000 0.780 102 P CB 0.521 32.128 31.700 -0.154 0.000 0.858 103 R N 0.458 120.916 120.500 -0.071 0.000 2.075 103 R HA 0.065 4.405 4.340 0.000 0.000 0.226 103 R C 0.728 177.061 176.300 0.055 0.000 1.114 103 R CA 1.237 57.349 56.100 0.021 0.000 0.972 103 R CB -0.317 30.015 30.300 0.053 0.000 0.869 103 R HN 0.370 nan 8.270 nan 0.000 0.437 104 R N 0.162 120.644 120.500 -0.029 0.000 2.312 104 R HA 0.301 4.641 4.340 0.000 0.000 0.311 104 R C -1.170 175.096 176.300 -0.056 0.000 1.004 104 R CA -0.361 55.762 56.100 0.038 0.000 0.902 104 R CB 0.911 31.227 30.300 0.027 0.000 1.073 104 R HN 0.013 nan 8.270 nan 0.000 0.457 105 Y N 0.405 120.704 120.300 -0.001 0.000 2.377 105 Y HA 0.371 4.921 4.550 0.000 0.000 0.339 105 Y C 0.156 175.993 175.900 -0.104 0.000 1.011 105 Y CA -0.663 57.404 58.100 -0.055 0.000 1.093 105 Y CB 2.453 40.877 38.460 -0.059 0.000 1.201 105 Y HN 0.404 nan 8.280 nan 0.000 0.455 106 T N 5.056 119.633 114.554 0.038 0.000 2.847 106 T HA 0.471 4.821 4.350 0.000 0.000 0.291 106 T C -0.760 173.907 174.700 -0.055 0.000 0.998 106 T CA -0.516 61.568 62.100 -0.026 0.000 0.967 106 T CB 0.393 69.246 68.868 -0.026 0.000 0.954 106 T HN 0.249 nan 8.240 nan 0.000 0.441 107 I N 3.324 123.843 120.570 -0.085 0.000 2.312 107 I HA 0.603 4.773 4.170 0.000 0.000 0.290 107 I C 0.440 176.527 176.117 -0.050 0.000 1.008 107 I CA -0.939 60.308 61.300 -0.089 0.000 1.226 107 I CB 0.623 38.556 38.000 -0.113 0.000 1.371 107 I HN 0.658 nan 8.210 nan 0.000 0.468 108 A N 5.635 128.443 122.820 -0.021 0.000 2.330 108 A HA 0.917 5.237 4.320 0.000 0.000 0.327 108 A C -0.383 177.222 177.584 0.034 0.000 1.155 108 A CA -0.528 51.507 52.037 -0.003 0.000 0.803 108 A CB 1.417 20.419 19.000 0.003 0.000 1.208 108 A HN 0.810 nan 8.150 nan 0.000 0.477 109 A N 1.676 124.516 122.820 0.034 0.000 2.359 109 A HA 0.647 4.967 4.320 0.000 0.000 0.303 109 A C -1.280 176.353 177.584 0.082 0.000 1.066 109 A CA -0.381 51.704 52.037 0.080 0.000 0.730 109 A CB 1.021 20.037 19.000 0.026 0.000 1.211 109 A HN 1.461 nan 8.150 nan 0.000 0.439 110 L N 3.751 125.064 121.223 0.149 0.000 2.294 110 L HA 0.657 4.997 4.340 0.000 0.000 0.283 110 L C -1.136 175.873 176.870 0.232 0.000 1.015 110 L CA -0.187 54.746 54.840 0.155 0.000 0.831 110 L CB 0.762 42.902 42.059 0.135 0.000 1.217 110 L HN 0.625 nan 8.230 nan 0.000 0.420 111 L N 4.093 125.467 121.223 0.252 0.000 2.322 111 L HA 0.733 5.074 4.340 0.000 0.000 0.279 111 L C 0.058 177.276 176.870 0.580 0.000 1.036 111 L CA -0.361 54.722 54.840 0.405 0.000 0.807 111 L CB 1.619 43.871 42.059 0.321 0.000 1.226 111 L HN 0.600 nan 8.230 nan 0.000 0.433 112 S N 1.065 117.043 115.700 0.462 0.000 2.618 112 S HA 0.438 4.908 4.470 0.000 0.000 0.277 112 S C -2.154 172.369 174.600 -0.128 0.000 1.138 112 S CA -0.896 57.339 58.200 0.058 0.000 0.844 112 S CB 2.333 65.569 63.200 0.060 0.000 1.127 112 S HN 0.339 nan 8.310 nan 0.000 0.474 113 P HA -0.056 nan 4.420 nan 0.000 0.215 113 P C 0.049 177.245 177.300 -0.174 0.000 1.153 113 P CA 1.476 64.371 63.100 -0.342 0.000 0.853 113 P CB 0.042 31.533 31.700 -0.348 0.000 0.788 114 Y N -1.930 118.320 120.300 -0.083 0.000 2.696 114 Y HA 0.468 5.018 4.550 0.000 0.000 0.260 114 Y C 0.742 176.627 175.900 -0.024 0.000 1.165 114 Y CA -0.152 57.823 58.100 -0.209 0.000 1.189 114 Y CB 0.600 38.799 38.460 -0.435 0.000 1.180 114 Y HN -0.143 nan 8.280 nan 0.000 0.538 115 S N 0.104 115.938 115.700 0.224 0.000 2.587 115 S HA 0.661 5.131 4.470 0.000 0.000 0.269 115 S C -2.056 172.742 174.600 0.330 0.000 1.154 115 S CA -0.522 57.814 58.200 0.227 0.000 0.824 115 S CB 1.152 64.423 63.200 0.119 0.000 1.118 115 S HN 0.213 nan 8.310 nan 0.000 0.462 116 Y N 0.192 120.578 120.300 0.144 0.000 2.565 116 Y HA 0.743 5.293 4.550 0.000 0.000 0.330 116 Y C -1.086 174.875 175.900 0.102 0.000 1.150 116 Y CA -0.401 57.779 58.100 0.135 0.000 1.055 116 Y CB 0.890 39.439 38.460 0.148 0.000 1.337 116 Y HN 0.875 nan 8.280 nan 0.000 0.457 117 S N 2.006 117.809 115.700 0.171 0.000 2.570 117 S HA 0.863 5.333 4.470 0.000 0.000 0.286 117 S C -1.063 173.646 174.600 0.180 0.000 1.099 117 S CA -0.421 57.794 58.200 0.025 0.000 0.913 117 S CB 2.054 65.274 63.200 0.033 0.000 1.085 117 S HN 1.196 nan 8.310 nan 0.000 0.480 118 T N 0.901 115.525 114.554 0.117 0.000 2.916 118 T HA 0.771 5.121 4.350 0.000 0.000 0.305 118 T C -0.882 173.865 174.700 0.078 0.000 1.119 118 T CA -0.119 62.073 62.100 0.153 0.000 1.008 118 T CB 1.615 70.637 68.868 0.257 0.000 1.129 118 T HN 1.311 nan 8.240 nan 0.000 0.480 119 T N 0.592 115.178 114.554 0.053 0.000 2.901 119 T HA 0.861 5.211 4.350 0.000 0.000 0.293 119 T C -0.877 173.822 174.700 -0.002 0.000 1.084 119 T CA -0.752 61.363 62.100 0.025 0.000 1.008 119 T CB 1.671 70.551 68.868 0.019 0.000 1.170 119 T HN 0.995 nan 8.240 nan 0.000 0.509 120 A N 1.400 124.213 122.820 -0.012 0.000 2.330 120 A HA 0.731 5.051 4.320 0.000 0.000 0.313 120 A C -0.813 176.755 177.584 -0.026 0.000 1.124 120 A CA -0.780 51.235 52.037 -0.037 0.000 0.774 120 A CB 1.437 20.407 19.000 -0.051 0.000 1.198 120 A HN 0.982 nan 8.150 nan 0.000 0.465 121 V N 3.468 123.362 119.914 -0.034 0.000 2.349 121 V HA 0.343 4.463 4.120 0.000 0.000 0.284 121 V C -0.417 175.632 176.094 -0.075 0.000 1.014 121 V CA -0.529 61.746 62.300 -0.041 0.000 0.826 121 V CB 1.246 33.051 31.823 -0.029 0.000 1.009 121 V HN 0.619 nan 8.190 nan 0.000 0.431 122 V N 4.731 124.574 119.914 -0.120 0.000 2.318 122 V HA 0.554 4.674 4.120 0.000 0.000 0.271 122 V C 0.594 176.588 176.094 -0.167 0.000 1.030 122 V CA -0.196 61.961 62.300 -0.239 0.000 0.844 122 V CB 1.188 32.799 31.823 -0.353 0.000 1.015 122 V HN 0.988 nan 8.190 nan 0.000 0.460 123 T N 1.667 116.138 114.554 -0.138 0.000 2.940 123 T HA 0.604 4.954 4.350 0.000 0.000 0.288 123 T C -0.051 174.606 174.700 -0.072 0.000 1.045 123 T CA -0.622 61.427 62.100 -0.084 0.000 1.018 123 T CB 1.842 70.681 68.868 -0.049 0.000 1.151 123 T HN 0.646 nan 8.240 nan 0.000 0.529 124 N N 0.000 118.673 118.700 -0.045 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 124 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667